vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.01 13:04:20
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = H2O above F-Si and HO-SiO2 surface (pair job 1078)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: H2O above F-Si and HO-SiO2 surface (pair
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.952 0.524 0.342- 23 1.68 13 1.78 28 1.81 34 1.82 30 1.86 19 1.98
2 0.209 0.274 0.821- 15 1.76 14 1.77 21 1.84 24 1.84 20 1.93 17 1.94
3 0.963 0.368 0.319- 19 1.72 30 1.74 17 1.78 32 1.79 15 1.87 26 1.92 5 2.60
4 0.209 0.433 0.820- 17 1.76 20 1.77 19 1.79 18 1.80 16 1.87 13 1.88 6 2.63
5 0.960 0.224 0.322- 21 1.66 26 1.67 36 1.67 15 1.67 3 2.60
6 0.190 0.579 0.864- 13 1.64 23 1.65 16 1.67 38 1.82 22 2.08 37 2.12 4 2.63
7 0.467 0.519 0.302- 25 1.76 16 1.77 22 1.78 31 1.81 35 1.86 18 1.90
8 0.710 0.271 0.821- 26 1.76 27 1.76 36 1.83 33 1.83 32 1.96 29 1.97
9 0.456 0.367 0.322- 18 1.73 31 1.74 20 1.78 29 1.80 14 1.85 27 1.90 11 2.58
10 0.710 0.428 0.821- 32 1.72 29 1.73 30 1.79 31 1.80 28 1.84 25 1.88 12 2.57
11 0.459 0.224 0.320- 24 1.66 33 1.67 27 1.67 14 1.67 9 2.58
12 0.709 0.571 0.824- 34 1.63 35 1.64 28 1.66 25 1.68 10 2.57
13 0.108 0.516 0.632- 6 1.64 1 1.78 4 1.88
14 0.357 0.288 0.524- 11 1.67 2 1.77 9 1.85
15 0.062 0.288 0.117- 5 1.67 2 1.76 3 1.87
16 0.313 0.514 0.011- 6 1.67 7 1.77 4 1.87
17 0.111 0.360 0.624- 4 1.76 3 1.78 2 1.94
18 0.358 0.440 0.511- 9 1.73 4 1.80 7 1.90
19 0.061 0.439 0.129- 3 1.72 4 1.79 1 1.98
20 0.309 0.360 0.015- 4 1.77 9 1.78 2 1.93
21 0.098 0.203 0.596- 5 1.66 2 1.84
22 0.363 0.591 0.509- 39 0.99 38 1.60 7 1.78 6 2.08
23 0.048 0.590 0.133- 6 1.65 1 1.68
24 0.321 0.203 0.046- 11 1.66 2 1.84
25 0.608 0.507 0.612- 12 1.68 7 1.76 10 1.88
26 0.857 0.287 0.529- 5 1.67 8 1.76 3 1.92
27 0.562 0.287 0.114- 11 1.67 8 1.76 9 1.90
28 0.805 0.506 0.034- 12 1.66 1 1.81 10 1.84
29 0.610 0.358 0.620- 10 1.73 9 1.80 8 1.97
30 0.864 0.439 0.526- 3 1.74 10 1.79 1 1.86
31 0.555 0.438 0.117- 9 1.74 10 1.80 7 1.81
32 0.809 0.358 0.023- 10 1.72 3 1.79 8 1.96
33 0.596 0.202 0.595- 11 1.67 8 1.83
34 0.842 0.595 0.558- 12 1.63 1 1.82
35 0.573 0.595 0.087- 12 1.64 7 1.86
36 0.823 0.202 0.048- 5 1.67 8 1.83
37 0.273 0.681 0.055- 41 1.05 40 1.05 38 1.65 6 2.12
38 0.275 0.661 0.670- 22 1.60 37 1.65 6 1.82
39 0.341 0.632 0.359- 22 0.99
40 0.381 0.696 0.942- 37 1.05
41 0.181 0.718 0.981- 37 1.05
LATTYP: Found a simple orthorhombic cell.
ALAT = 4.1738000000
B/A-ratio = 2.0000000000
C/A-ratio = 4.3123532512
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 4.1738000000)
A2 = ( 8.3476000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 17.9989000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 627.1035
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
position of ions in fractional coordinates (direct lattice)
0.951962550 0.523664910 0.342258190
0.209306820 0.273986530 0.821126740
0.962675540 0.368256490 0.319124160
0.208585200 0.433431560 0.819978110
0.960077140 0.224012110 0.322212700
0.189870490 0.578973840 0.863731120
0.466974980 0.519232720 0.301639290
0.709762890 0.270939550 0.821358780
0.456042190 0.367049950 0.321913290
0.710361400 0.427845890 0.821065990
0.458922940 0.223504200 0.319828430
0.709311780 0.570731520 0.823984930
0.108185050 0.515822560 0.631864590
0.356836650 0.288053600 0.523759750
0.062073040 0.288110760 0.116984990
0.312946930 0.514104020 0.011123930
0.110605990 0.359950370 0.624161710
0.358361110 0.439899630 0.511007590
0.060961850 0.439387360 0.128963480
0.308612280 0.359728930 0.015115940
0.097916620 0.203118180 0.595983230
0.363275350 0.591092460 0.509307700
0.047730620 0.589675280 0.133397840
0.321266650 0.202754760 0.045812650
0.608122730 0.507118770 0.612005420
0.857025140 0.287194330 0.528686940
0.561806060 0.286952050 0.113924970
0.805290760 0.505915400 0.033645630
0.610060500 0.358196500 0.619756270
0.863594080 0.438712800 0.525767700
0.555120850 0.437719900 0.117023990
0.808542640 0.357960820 0.022912630
0.595635410 0.201545090 0.594772260
0.841762160 0.594862860 0.558312660
0.573350050 0.594992430 0.087054020
0.823114220 0.201712060 0.047908230
0.272627550 0.681245250 0.054860330
0.275148810 0.660735120 0.669855280
0.341393570 0.632178050 0.358802020
0.380589210 0.696197730 0.942157690
0.181253520 0.717533400 0.981269570
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.059897456 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055558951 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.059897456 0.000000000 0.000000000 0.250000000
Length of vectors
0.059897456 0.055558951 0.059897456
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 6 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.059897 0.000000 0.000000 1.000000
0.000000 0.000000 0.059897 2.000000
0.059897 0.000000 0.059897 2.000000
0.000000 0.000000 0.119795 1.000000
0.059897 0.000000 0.119795 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 75600
max r-space proj IRMAX = 1378 max aug-charges IRDMAX= 4230
dimension x,y,z NGX = 42 NGY = 90 NGZ = 20
dimension x,y,z NGXF= 84 NGYF= 180 NGZF= 40
support grid NGXF= 84 NGYF= 180 NGZF= 40
ions per type = 12 25 1 3
NGX,Y,Z is equivalent to a cutoff of 8.36, 8.31, 7.97 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.73, 16.63, 15.93 a.u.
SYSTEM = H2O above F-Si and HO-SiO2 surface (pair
POSCAR = H2O above F-Si and HO-SiO2 surface (pair
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 13.61 29.35 6.81*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 613.6 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.159E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 19.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 208.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.20E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 15.30 103.22
Fermi-wavevector in a.u.,A,eV,Ry = 1.133225 2.141485 17.472591 1.284199
Thomas-Fermi vector in A = 2.269928
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 24
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05989746 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.05989746 0.250
0.05989746 0.00000000 0.05989746 0.250
0.00000000 0.00000000 0.11979491 0.125
0.05989746 0.00000000 0.11979491 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.00000000 0.25000000 0.250
0.50000000 0.00000000 0.25000000 0.250
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.95196255 0.52366491 0.34225819
0.20930682 0.27398653 0.82112674
0.96267554 0.36825649 0.31912416
0.20858520 0.43343156 0.81997811
0.96007714 0.22401211 0.32221270
0.18987049 0.57897384 0.86373112
0.46697498 0.51923272 0.30163929
0.70976289 0.27093955 0.82135878
0.45604219 0.36704995 0.32191329
0.71036140 0.42784589 0.82106599
0.45892294 0.22350420 0.31982843
0.70931178 0.57073152 0.82398493
0.10818505 0.51582256 0.63186459
0.35683665 0.28805360 0.52375975
0.06207304 0.28811076 0.11698499
0.31294693 0.51410402 0.01112393
0.11060599 0.35995037 0.62416171
0.35836111 0.43989963 0.51100759
0.06096185 0.43938736 0.12896348
0.30861228 0.35972893 0.01511594
0.09791662 0.20311818 0.59598323
0.36327535 0.59109246 0.50930770
0.04773062 0.58967528 0.13339784
0.32126665 0.20275476 0.04581265
0.60812273 0.50711877 0.61200542
0.85702514 0.28719433 0.52868694
0.56180606 0.28695205 0.11392497
0.80529076 0.50591540 0.03364563
0.61006050 0.35819650 0.61975627
0.86359408 0.43871280 0.52576770
0.55512085 0.43771990 0.11702399
0.80854264 0.35796082 0.02291263
0.59563541 0.20154509 0.59477226
0.84176216 0.59486286 0.55831266
0.57335005 0.59499243 0.08705402
0.82311422 0.20171206 0.04790823
0.27262755 0.68124525 0.05486033
0.27514881 0.66073512 0.66985528
0.34139357 0.63217805 0.35880202
0.38058921 0.69619773 0.94215769
0.18125352 0.71753340 0.98126957
position of ions in cartesian coordinates (Angst):
7.94660258 9.42539235 1.42851723
1.74720961 4.93145615 3.42721879
8.03603034 6.62821174 1.33196042
1.74118582 7.80129131 3.42242464
8.01433993 4.03197157 1.34485137
1.58496290 10.42089225 3.60504095
3.89812034 9.34561780 1.25898207
5.92481670 4.87661387 3.42818728
3.80685779 6.60649535 1.34360169
5.92981282 7.70075539 3.42696523
3.83090513 4.02282975 1.33489990
5.92105101 10.27253956 3.43914830
0.90308552 9.28423868 2.63727643
2.97872962 5.18464794 2.18606844
0.51816091 5.18567676 0.48827195
2.61235579 9.25330685 0.04642906
0.92329456 6.47871071 2.60512615
2.99145520 7.91770945 2.13284348
0.50888514 7.90848915 0.53826777
2.57617187 6.47472504 0.06309091
0.81736878 3.65590381 2.48751481
3.03247731 10.63901408 2.12574848
0.39843612 10.61350640 0.55677590
2.68180549 3.64936265 0.19121284
5.07636530 9.12758003 2.55438822
7.15410306 5.16918203 2.20663355
4.68973227 5.16482125 0.47550004
6.72224515 9.10592069 0.14043013
5.09254103 6.44714298 2.58673872
7.20893794 7.89634782 2.19444923
4.63392681 7.87847671 0.48843473
6.74939054 6.44290100 0.09563274
4.97212615 3.62758992 2.48246046
7.02669381 10.70687713 2.33028538
4.78609688 10.70920925 0.36334607
6.87102826 3.63059520 0.19995937
2.27578574 12.26166513 0.22897605
2.29683221 11.89250535 2.79584197
2.84981696 11.37850950 1.49756787
3.17700649 12.53079332 3.93237777
1.51303188 12.91481191 4.09562293
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11337
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11380
k-point 3 : 0.0000 0.0000 0.2500 plane waves: 11406
k-point 4 : 0.5000 0.0000 0.2500 plane waves: 11360
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 11434
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11432
maximum and minimum number of plane-waves per node : 11434 11337
maximum number of plane-waves: 11434
maximum index in each direction:
IXMAX= 13 IYMAX= 29 IZMAX= 6
IXMIN= -14 IYMIN= -29 IZMIN= -7
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 56 to avoid them
WARNING: aliasing errors must be expected set NGY to 120 to avoid them
WARNING: aliasing errors must be expected set NGZ to 28 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 90500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4196. kBytes
fftplans : 5671. kBytes
grid : 14394. kBytes
one-center: 125. kBytes
wavefun : 36114. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 27 NGY = 59 NGZ = 13
(NGX = 84 NGY =180 NGZ = 40)
gives a total of 20709 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 208.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1300
Maximum index for augmentation-charges 997 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.207
Maximum number of real-space cells 3x 2x 5
Maximum number of reciprocal cells 3x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1541434E+04 (-0.9315250E+04)
number of electron 208.0000000 magnetization
augmentation part 208.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -43404.22994585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 649.27798835
PAW double counting = 10266.83241050 -10105.80800801
entropy T*S EENTRO = 0.00793656
eigenvalues EBANDS = -372.22916781
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1541.43371356 eV
energy without entropy = 1541.42577700 energy(sigma->0) = 1541.43106804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1695642E+04 (-0.1641018E+04)
number of electron 208.0000000 magnetization
augmentation part 208.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -43404.22994585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 649.27798835
PAW double counting = 10266.83241050 -10105.80800801
entropy T*S EENTRO = 0.00835107
eigenvalues EBANDS = -2067.87130258
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.20800670 eV
energy without entropy = -154.21635777 energy(sigma->0) = -154.21079039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1593631E+03 (-0.1581952E+03)
number of electron 208.0000000 magnetization
augmentation part 208.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -43404.22994585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 649.27798835
PAW double counting = 10266.83241050 -10105.80800801
entropy T*S EENTRO = 0.00577156
eigenvalues EBANDS = -2227.23183422
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313.57111785 eV
energy without entropy = -313.57688941 energy(sigma->0) = -313.57304171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3597932E+01 (-0.3585496E+01)
number of electron 208.0000000 magnetization
augmentation part 208.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -43404.22994585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 649.27798835
PAW double counting = 10266.83241050 -10105.80800801
entropy T*S EENTRO = 0.00549944
eigenvalues EBANDS = -2230.82949458
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.16905033 eV
energy without entropy = -317.17454977 energy(sigma->0) = -317.17088348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.8953684E-01 (-0.8940238E-01)
number of electron 208.0000337 magnetization
augmentation part 19.4687438 magnetization
Broyden mixing:
rms(total) = 0.44000E+01 rms(broyden)= 0.43965E+01
rms(prec ) = 0.47081E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -43404.22994585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 649.27798835
PAW double counting = 10266.83241050 -10105.80800801
entropy T*S EENTRO = 0.00549068
eigenvalues EBANDS = -2230.91902265
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.25858717 eV
energy without entropy = -317.26407785 energy(sigma->0) = -317.26041739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.3438775E+02 (-0.1369371E+02)
number of electron 208.0000294 magnetization
augmentation part 15.9825187 magnetization
Broyden mixing:
rms(total) = 0.19863E+01 rms(broyden)= 0.19847E+01
rms(prec ) = 0.20265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1026
1.1026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -43827.72443243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 675.46532588
PAW double counting = 15775.03250933 -15621.37738116
entropy T*S EENTRO = 0.00464516
eigenvalues EBANDS = -1791.85400827
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.87084167 eV
energy without entropy = -282.87548683 energy(sigma->0) = -282.87239005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3883570E+00 (-0.4410321E+00)
number of electron 208.0000292 magnetization
augmentation part 15.9233151 magnetization
Broyden mixing:
rms(total) = 0.81247E+00 rms(broyden)= 0.81190E+00
rms(prec ) = 0.84667E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
1.1056 1.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -43901.67084420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 678.10978132
PAW double counting = 21071.79050558 -20917.42580360
entropy T*S EENTRO = 0.00701841
eigenvalues EBANDS = -1720.87564203
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.48248470 eV
energy without entropy = -282.48950311 energy(sigma->0) = -282.48482417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1511918E+00 (-0.8640620E-01)
number of electron 208.0000291 magnetization
augmentation part 15.7655319 magnetization
Broyden mixing:
rms(total) = 0.38753E+00 rms(broyden)= 0.38692E+00
rms(prec ) = 0.42426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
1.7616 1.2528 0.7955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -43955.92659074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 679.62064342
PAW double counting = 23739.17845457 -23584.93348756
entropy T*S EENTRO = 0.00834090
eigenvalues EBANDS = -1667.86115331
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.33129290 eV
energy without entropy = -282.33963380 energy(sigma->0) = -282.33407320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.4383344E-01 (-0.2803062E-01)
number of electron 208.0000291 magnetization
augmentation part 15.9108350 magnetization
Broyden mixing:
rms(total) = 0.19846E+00 rms(broyden)= 0.19718E+00
rms(prec ) = 0.22164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.4855 1.2174 1.0739 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -43980.96438156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 679.93280675
PAW double counting = 24828.94849659 -24674.46974683
entropy T*S EENTRO = 0.00783992
eigenvalues EBANDS = -1643.32497415
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.28745946 eV
energy without entropy = -282.29529938 energy(sigma->0) = -282.29007276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.6490911E-01 (-0.1436688E-01)
number of electron 208.0000290 magnetization
augmentation part 15.8827207 magnetization
Broyden mixing:
rms(total) = 0.83635E-01 rms(broyden)= 0.83579E-01
rms(prec ) = 0.10008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2836
2.5236 1.4145 1.0674 0.7063 0.7063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44014.80773636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 680.72116207
PAW double counting = 25543.12716716 -25388.76004920
entropy T*S EENTRO = 0.00781318
eigenvalues EBANDS = -1610.09340702
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.22255035 eV
energy without entropy = -282.23036353 energy(sigma->0) = -282.22515474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.7457159E-02 (-0.4948861E-02)
number of electron 208.0000290 magnetization
augmentation part 15.8355170 magnetization
Broyden mixing:
rms(total) = 0.62593E-01 rms(broyden)= 0.62103E-01
rms(prec ) = 0.73786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
2.5503 1.5986 1.0752 0.7064 0.8053 0.8053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44026.20566023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 680.87589088
PAW double counting = 25411.34365037 -25257.02655893
entropy T*S EENTRO = -0.00142129
eigenvalues EBANDS = -1598.78349380
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.21509319 eV
energy without entropy = -282.21367190 energy(sigma->0) = -282.21461943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1825715E-02 (-0.1589447E-02)
number of electron 208.0000290 magnetization
augmentation part 15.8728946 magnetization
Broyden mixing:
rms(total) = 0.47765E-01 rms(broyden)= 0.47355E-01
rms(prec ) = 0.61477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4063
2.8816 2.4437 1.0913 1.0913 0.9128 0.7118 0.7118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44033.65863421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 680.88555098
PAW double counting = 25289.94453104 -25135.59092955
entropy T*S EENTRO = 0.00718737
eigenvalues EBANDS = -1591.38347293
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.21326747 eV
energy without entropy = -282.22045485 energy(sigma->0) = -282.21566326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4846020E-02 (-0.1212509E-02)
number of electron 208.0000290 magnetization
augmentation part 15.8281674 magnetization
Broyden mixing:
rms(total) = 0.44900E-01 rms(broyden)= 0.44107E-01
rms(prec ) = 0.57754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.5522 2.5522 1.0330 1.0330 0.9200 0.9200 0.6185 0.6185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44050.74663795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.03255764
PAW double counting = 25077.79528570 -24923.47617132
entropy T*S EENTRO = -0.00209672
eigenvalues EBANDS = -1574.39385862
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.20842145 eV
energy without entropy = -282.20632473 energy(sigma->0) = -282.20772255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2345175E-02 (-0.3023386E-03)
number of electron 208.0000290 magnetization
augmentation part 15.8431116 magnetization
Broyden mixing:
rms(total) = 0.16679E-01 rms(broyden)= 0.16527E-01
rms(prec ) = 0.23475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
2.6110 2.5074 1.1429 1.1429 1.0496 1.0496 0.6956 0.5916 0.5916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44052.31259092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.01651756
PAW double counting = 25085.83974701 -24931.50679597
entropy T*S EENTRO = 0.00035245
eigenvalues EBANDS = -1572.82580623
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.20607628 eV
energy without entropy = -282.20642873 energy(sigma->0) = -282.20619376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1174834E-02 (-0.2392499E-03)
number of electron 208.0000290 magnetization
augmentation part 15.8433618 magnetization
Broyden mixing:
rms(total) = 0.17968E-01 rms(broyden)= 0.17966E-01
rms(prec ) = 0.23772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3836
2.9878 2.3737 2.3737 1.0313 1.0313 1.0629 1.0629 0.6387 0.6387 0.6355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44059.17418926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.01251405
PAW double counting = 25099.82417753 -24945.48104855
entropy T*S EENTRO = 0.00006565
eigenvalues EBANDS = -1565.97127036
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.20725111 eV
energy without entropy = -282.20731676 energy(sigma->0) = -282.20727300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9266717E-03 (-0.7651598E-04)
number of electron 208.0000290 magnetization
augmentation part 15.8522127 magnetization
Broyden mixing:
rms(total) = 0.74735E-02 rms(broyden)= 0.71812E-02
rms(prec ) = 0.87569E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
3.6771 2.6032 2.2075 1.1507 1.1507 1.0717 0.9289 0.9289 0.6627 0.6627
0.6203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44066.09637795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.01891585
PAW double counting = 25107.69292760 -24953.33740461
entropy T*S EENTRO = 0.00197654
eigenvalues EBANDS = -1559.07071504
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.20817778 eV
energy without entropy = -282.21015432 energy(sigma->0) = -282.20883663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.9277859E-03 (-0.7534772E-04)
number of electron 208.0000290 magnetization
augmentation part 15.8530444 magnetization
Broyden mixing:
rms(total) = 0.73727E-02 rms(broyden)= 0.73391E-02
rms(prec ) = 0.85104E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
4.0665 2.6052 2.1188 1.1366 1.1366 1.1592 1.1592 1.1201 0.8007 0.6396
0.6396 0.6264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44068.89497085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.02918482
PAW double counting = 25108.64107304 -24954.28358024
entropy T*S EENTRO = 0.00229328
eigenvalues EBANDS = -1556.28560543
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.20910557 eV
energy without entropy = -282.21139885 energy(sigma->0) = -282.20987000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7982541E-03 (-0.2235501E-04)
number of electron 208.0000290 magnetization
augmentation part 15.8502391 magnetization
Broyden mixing:
rms(total) = 0.21244E-02 rms(broyden)= 0.20952E-02
rms(prec ) = 0.29241E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5002
4.8083 2.6300 2.2231 1.5216 1.1163 1.1163 1.1718 1.1718 0.9113 0.9113
0.6449 0.6449 0.6305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44070.17161083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.03573901
PAW double counting = 25120.87086198 -24966.51550165
entropy T*S EENTRO = 0.00181573
eigenvalues EBANDS = -1555.01370789
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.20990382 eV
energy without entropy = -282.21171956 energy(sigma->0) = -282.21050907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.4963887E-03 (-0.1046519E-04)
number of electron 208.0000290 magnetization
augmentation part 15.8483555 magnetization
Broyden mixing:
rms(total) = 0.40058E-02 rms(broyden)= 0.39870E-02
rms(prec ) = 0.49591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6241
6.3275 2.8766 2.4671 1.8390 1.1608 1.1608 1.0325 1.0325 1.0694 0.9253
0.9253 0.6470 0.6470 0.6270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44071.34213918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.04031930
PAW double counting = 25126.74595169 -24972.39221985
entropy T*S EENTRO = 0.00149520
eigenvalues EBANDS = -1553.84630720
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.21040021 eV
energy without entropy = -282.21189542 energy(sigma->0) = -282.21089861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.2847095E-03 (-0.2988351E-05)
number of electron 208.0000290 magnetization
augmentation part 15.8503038 magnetization
Broyden mixing:
rms(total) = 0.12058E-02 rms(broyden)= 0.11446E-02
rms(prec ) = 0.13450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
6.6994 2.8921 2.4607 2.4607 1.1356 1.1356 1.1540 1.1540 1.0657 0.9577
0.9577 0.8889 0.6458 0.6458 0.6215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44071.72818150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.03855666
PAW double counting = 25128.65913508 -24974.30451759
entropy T*S EENTRO = 0.00195662
eigenvalues EBANDS = -1553.46013402
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.21068492 eV
energy without entropy = -282.21264154 energy(sigma->0) = -282.21133713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1865467E-03 (-0.3513589E-05)
number of electron 208.0000290 magnetization
augmentation part 15.8504595 magnetization
Broyden mixing:
rms(total) = 0.11525E-02 rms(broyden)= 0.11474E-02
rms(prec ) = 0.13775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
6.8531 2.8221 2.4707 2.4236 1.4346 1.4346 1.0615 1.0615 1.0782 1.0782
0.6465 0.6465 0.6228 0.9723 0.8540 0.8540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44071.80989519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.03831192
PAW double counting = 25125.08972695 -24970.73564736
entropy T*S EENTRO = 0.00199034
eigenvalues EBANDS = -1553.37785795
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.21087147 eV
energy without entropy = -282.21286181 energy(sigma->0) = -282.21153492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5570564E-04 (-0.3820502E-06)
number of electron 208.0000290 magnetization
augmentation part 15.8502918 magnetization
Broyden mixing:
rms(total) = 0.33999E-03 rms(broyden)= 0.33444E-03
rms(prec ) = 0.43040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7507
7.6797 3.8047 2.5090 2.2693 2.2693 1.0732 1.0732 1.1412 1.1412 1.1293
1.1293 0.9004 0.9004 0.6462 0.6462 0.6229 0.8262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44071.81846710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.03684952
PAW double counting = 25123.92139488 -24969.56729426
entropy T*S EENTRO = 0.00190660
eigenvalues EBANDS = -1553.36781663
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.21092717 eV
energy without entropy = -282.21283377 energy(sigma->0) = -282.21156271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4732538E-04 (-0.4843209E-06)
number of electron 208.0000290 magnetization
augmentation part 15.8503034 magnetization
Broyden mixing:
rms(total) = 0.22406E-03 rms(broyden)= 0.22375E-03
rms(prec ) = 0.29272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
7.6664 3.8903 2.6469 2.3928 1.9880 1.0869 1.0869 1.2070 1.2070 1.0028
1.0028 1.0065 1.0065 0.6462 0.6462 0.6222 0.8628 0.7673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44071.82229508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.03641775
PAW double counting = 25123.12854751 -24968.77469109
entropy T*S EENTRO = 0.00191029
eigenvalues EBANDS = -1553.36336370
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.21097450 eV
energy without entropy = -282.21288479 energy(sigma->0) = -282.21161126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4280711E-05 (-0.8131561E-07)
number of electron 208.0000290 magnetization
augmentation part 15.8503034 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 236.27984506
Ewald energy TEWEN = 31531.04819303
-Hartree energ DENC = -44071.83947796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 681.03699713
PAW double counting = 25123.02355105 -24968.66975249
entropy T*S EENTRO = 0.00189096
eigenvalues EBANDS = -1553.34668729
atomic energy EATOM = 12740.25446172
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.21097878 eV
energy without entropy = -282.21286974 energy(sigma->0) = -282.21160910
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.0865 2 -89.3972 3 -89.0012 4 -88.9874 5 -88.8827
6 -89.2811 7 -88.3832 8 -89.4242 9 -88.9544 10 -88.8465
11 -88.8795 12 -88.3759 13 -74.9525 14 -74.9084 15 -74.9016
16 -74.7646 17 -74.0935 18 -73.9610 19 -74.0830 20 -74.0280
21 -73.6175 22 -73.3621 23 -73.7596 24 -73.6021 25 -74.4037
26 -74.7878 27 -74.7990 28 -74.6272 29 -74.0392 30 -74.3790
31 -74.3601 32 -74.1108 33 -73.6619 34 -73.6652 35 -73.5018
36 -73.6756 37 -75.0929 38 -77.5586 39 -37.4143 40 -38.3221
41 -38.4566
E-fermi : 3.1456 XC(G=0): -6.8928 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8749 2.00000
2 -21.3583 2.00000
3 -20.7158 2.00000
4 -20.3422 2.00000
5 -20.2728 2.00000
6 -19.6589 2.00000
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10 -18.5257 2.00000
11 -18.4433 2.00000
12 -18.2948 2.00000
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14 -17.8754 2.00000
15 -17.6678 2.00000
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18 -17.4294 2.00000
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20 -17.3012 2.00000
21 -17.2787 2.00000
22 -17.2393 2.00000
23 -17.2225 2.00000
24 -17.1495 2.00000
25 -16.9099 2.00000
26 -16.7494 2.00000
27 -10.3114 2.00000
28 -9.9339 2.00000
29 -8.7946 2.00000
30 -8.5416 2.00000
31 -8.3721 2.00000
32 -8.2614 2.00000
33 -8.0664 2.00000
34 -7.8582 2.00000
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36 -7.6371 2.00000
37 -7.2775 2.00000
38 -7.1561 2.00000
39 -6.8107 2.00000
40 -6.7858 2.00000
41 -6.2313 2.00000
42 -6.1082 2.00000
43 -5.7655 2.00000
44 -5.6938 2.00000
45 -5.6697 2.00000
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47 -5.5895 2.00000
48 -5.4719 2.00000
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50 -5.2245 2.00000
51 -5.1943 2.00000
52 -5.1562 2.00000
53 -5.0171 2.00000
54 -4.9708 2.00000
55 -4.9314 2.00000
56 -4.7935 2.00000
57 -4.7014 2.00000
58 -4.5487 2.00000
59 -4.3422 2.00000
60 -4.2294 2.00000
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62 -4.0893 2.00000
63 -3.9503 2.00000
64 -3.8350 2.00000
65 -3.8130 2.00000
66 -3.7124 2.00000
67 -3.5376 2.00000
68 -3.4720 2.00000
69 -3.4173 2.00000
70 -3.2211 2.00000
71 -3.1075 2.00000
72 -3.0654 2.00000
73 -2.9402 2.00000
74 -2.8651 2.00000
75 -2.7782 2.00000
76 -2.3345 2.00000
77 -2.1854 2.00000
78 -2.1220 2.00000
79 -2.0667 2.00000
80 -1.9890 2.00000
81 -1.8831 2.00000
82 -1.7714 2.00000
83 -1.6631 2.00000
84 -1.5531 2.00000
85 -1.5323 2.00000
86 -1.3809 2.00000
87 -1.2943 2.00000
88 -1.1721 2.00000
89 -1.1227 2.00000
90 -0.9607 2.00000
91 -0.7226 2.00000
92 -0.6373 2.00000
93 -0.6126 2.00000
94 -0.6043 2.00000
95 -0.5028 2.00000
96 -0.4045 2.00000
97 -0.2791 2.00000
98 -0.2611 2.00000
99 -0.2441 2.00000
100 -0.1822 2.00000
101 -0.0051 2.00000
102 0.4970 2.00000
103 1.2448 2.00000
104 3.0408 1.76581
105 3.2318 0.34044
106 4.0203 -0.00000
107 4.7498 -0.00000
108 5.2013 -0.00000
109 5.9980 -0.00000
110 6.5479 -0.00000
111 6.6718 -0.00000
112 6.7092 -0.00000
113 6.8613 -0.00000
114 7.2882 -0.00000
115 7.3502 -0.00000
116 7.4609 -0.00000
117 7.6557 -0.00000
118 7.8422 -0.00000
119 8.0302 -0.00000
120 8.1221 -0.00000
121 8.3631 -0.00000
122 8.6005 0.00000
123 8.6803 0.00000
124 8.7686 0.00000
125 8.8226 0.00000
126 9.0355 0.00000
127 9.4421 0.00000
128 9.4709 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.8755 2.00000
2 -21.0861 2.00000
3 -21.0342 2.00000
4 -20.5105 2.00000
5 -20.4338 2.00000
6 -19.2270 2.00000
7 -19.1264 2.00000
8 -19.0629 2.00000
9 -18.9664 2.00000
10 -18.9282 2.00000
11 -18.6026 2.00000
12 -18.4427 2.00000
13 -18.0255 2.00000
14 -18.0017 2.00000
15 -17.7865 2.00000
16 -17.6445 2.00000
17 -17.5194 2.00000
18 -17.4975 2.00000
19 -17.3475 2.00000
20 -17.2799 2.00000
21 -17.1973 2.00000
22 -17.1537 2.00000
23 -17.1264 2.00000
24 -17.0646 2.00000
25 -17.0039 2.00000
26 -16.7655 2.00000
27 -9.7576 2.00000
28 -9.6927 2.00000
29 -9.4757 2.00000
30 -9.3337 2.00000
31 -8.6311 2.00000
32 -8.2486 2.00000
33 -7.9474 2.00000
34 -7.5735 2.00000
35 -7.2883 2.00000
36 -7.0713 2.00000
37 -6.8782 2.00000
38 -6.8737 2.00000
39 -6.7296 2.00000
40 -6.6465 2.00000
41 -6.4682 2.00000
42 -6.3936 2.00000
43 -6.3521 2.00000
44 -6.2280 2.00000
45 -5.9537 2.00000
46 -5.7414 2.00000
47 -5.6046 2.00000
48 -5.4473 2.00000
49 -5.3912 2.00000
50 -5.3468 2.00000
51 -5.3110 2.00000
52 -5.1608 2.00000
53 -5.0826 2.00000
54 -4.9580 2.00000
55 -4.7529 2.00000
56 -4.5988 2.00000
57 -4.5445 2.00000
58 -4.5298 2.00000
59 -4.4472 2.00000
60 -4.2181 2.00000
61 -3.9377 2.00000
62 -3.8958 2.00000
63 -3.8253 2.00000
64 -3.7369 2.00000
65 -3.6739 2.00000
66 -3.6055 2.00000
67 -3.5474 2.00000
68 -3.3868 2.00000
69 -3.2545 2.00000
70 -3.2126 2.00000
71 -3.1554 2.00000
72 -3.1373 2.00000
73 -2.9754 2.00000
74 -2.9288 2.00000
75 -2.5978 2.00000
76 -2.5062 2.00000
77 -2.3031 2.00000
78 -2.2686 2.00000
79 -2.1205 2.00000
80 -2.0210 2.00000
81 -1.9746 2.00000
82 -1.8514 2.00000
83 -1.6418 2.00000
84 -1.4932 2.00000
85 -1.3864 2.00000
86 -1.1913 2.00000
87 -1.1508 2.00000
88 -1.1003 2.00000
89 -1.0571 2.00000
90 -0.9855 2.00000
91 -0.9286 2.00000
92 -0.8631 2.00000
93 -0.6836 2.00000
94 -0.6206 2.00000
95 -0.5556 2.00000
96 -0.4662 2.00000
97 -0.3519 2.00000
98 -0.2892 2.00000
99 -0.2746 2.00000
100 -0.1426 2.00000
101 0.2075 2.00000
102 0.2639 2.00000
103 1.2396 2.00000
104 3.0618 1.64517
105 3.9776 -0.00000
106 3.9903 -0.00000
107 4.4966 -0.00000
108 4.7284 -0.00000
109 6.0119 -0.00000
110 6.3176 -0.00000
111 6.9160 -0.00000
112 6.9721 -0.00000
113 7.0268 -0.00000
114 7.1070 -0.00000
115 7.2848 -0.00000
116 7.3313 -0.00000
117 7.5423 -0.00000
118 7.6081 -0.00000
119 7.7525 -0.00000
120 7.9147 -0.00000
121 8.3958 -0.00000
122 8.5396 0.00000
123 8.7459 0.00000
124 8.8518 0.00000
125 9.0923 0.00000
126 9.3003 0.00000
127 9.4692 0.00000
128 9.5574 0.00000
k-point 3 : 0.0000 0.0000 0.2500
band No. band energies occupation
1 -23.7987 2.00000
2 -21.0607 2.00000
3 -20.4818 2.00000
4 -20.1770 2.00000
5 -20.1070 2.00000
6 -19.5049 2.00000
7 -19.3618 2.00000
8 -19.3119 2.00000
9 -19.1225 2.00000
10 -18.9584 2.00000
11 -18.5556 2.00000
12 -18.3802 2.00000
13 -18.3517 2.00000
14 -18.0027 2.00000
15 -17.8607 2.00000
16 -17.7184 2.00000
17 -17.6148 2.00000
18 -17.5383 2.00000
19 -17.4710 2.00000
20 -17.4388 2.00000
21 -17.3239 2.00000
22 -17.2236 2.00000
23 -17.1964 2.00000
24 -17.1292 2.00000
25 -17.0304 2.00000
26 -16.6865 2.00000
27 -9.7214 2.00000
28 -9.4355 2.00000
29 -9.2009 2.00000
30 -9.0635 2.00000
31 -8.6441 2.00000
32 -8.2447 2.00000
33 -8.1913 2.00000
34 -7.9113 2.00000
35 -7.7135 2.00000
36 -7.3439 2.00000
37 -7.2103 2.00000
38 -7.0094 2.00000
39 -6.8224 2.00000
40 -6.6826 2.00000
41 -6.5484 2.00000
42 -6.4896 2.00000
43 -6.3869 2.00000
44 -6.2399 2.00000
45 -5.8763 2.00000
46 -5.6921 2.00000
47 -5.6179 2.00000
48 -5.5488 2.00000
49 -5.4456 2.00000
50 -5.3018 2.00000
51 -5.1521 2.00000
52 -5.0066 2.00000
53 -4.9567 2.00000
54 -4.9196 2.00000
55 -4.6145 2.00000
56 -4.5602 2.00000
57 -4.4921 2.00000
58 -4.4132 2.00000
59 -4.2973 2.00000
60 -4.2206 2.00000
61 -4.0216 2.00000
62 -3.8273 2.00000
63 -3.7860 2.00000
64 -3.5428 2.00000
65 -3.4943 2.00000
66 -3.3942 2.00000
67 -3.3244 2.00000
68 -3.2883 2.00000
69 -3.1908 2.00000
70 -3.0293 2.00000
71 -2.9505 2.00000
72 -2.8873 2.00000
73 -2.7268 2.00000
74 -2.6715 2.00000
75 -2.5486 2.00000
76 -2.3944 2.00000
77 -2.1955 2.00000
78 -2.0950 2.00000
79 -2.0028 2.00000
80 -1.9326 2.00000
81 -1.8742 2.00000
82 -1.7022 2.00000
83 -1.6264 2.00000
84 -1.4145 2.00000
85 -1.2958 2.00000
86 -1.2315 2.00000
87 -1.1457 2.00000
88 -1.1109 2.00000
89 -1.0466 2.00000
90 -0.9926 2.00000
91 -0.9633 2.00000
92 -0.9139 2.00000
93 -0.8286 2.00000
94 -0.6964 2.00000
95 -0.5679 2.00000
96 -0.4727 2.00000
97 -0.4068 2.00000
98 -0.3173 2.00000
99 -0.2681 2.00000
100 -0.1695 2.00000
101 -0.0343 2.00000
102 0.2680 2.00000
103 0.9432 2.00000
104 2.8493 2.05692
105 3.9839 -0.00000
106 4.3039 -0.00000
107 4.5532 -0.00000
108 5.2466 -0.00000
109 6.2638 -0.00000
110 6.8533 -0.00000
111 7.0256 -0.00000
112 7.0779 -0.00000
113 7.1542 -0.00000
114 7.3149 -0.00000
115 7.5705 -0.00000
116 7.6554 -0.00000
117 7.8606 -0.00000
118 7.9719 -0.00000
119 8.0973 -0.00000
120 8.1672 -0.00000
121 8.2724 -0.00000
122 8.3641 -0.00000
123 8.7360 0.00000
124 8.8435 0.00000
125 9.0958 0.00000
126 9.2594 0.00000
127 9.4553 0.00000
128 9.6319 0.00000
k-point 4 : 0.5000 0.0000 0.2500
band No. band energies occupation
1 -23.7984 2.00000
2 -20.8065 2.00000
3 -20.7677 2.00000
4 -20.3060 2.00000
5 -20.2243 2.00000
6 -19.3616 2.00000
7 -19.2493 2.00000
8 -19.2061 2.00000
9 -18.9850 2.00000
10 -18.7925 2.00000
11 -18.6762 2.00000
12 -18.5000 2.00000
13 -18.3546 2.00000
14 -18.2139 2.00000
15 -17.8519 2.00000
16 -17.7092 2.00000
17 -17.6374 2.00000
18 -17.5150 2.00000
19 -17.4079 2.00000
20 -17.3507 2.00000
21 -17.3346 2.00000
22 -17.2711 2.00000
23 -17.2279 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37728.48986-44890.04473 38692.56004 -76.49921 75.05531 -81.77170
Hartree 41162.67531-39063.98754 41973.18576 -58.88984 61.93571 -47.18511
E(xc) -977.48480 -976.61285 -976.84987 -0.23488 -0.01607 -0.08423
Local -81940.29992 80992.73166-83724.34533 129.62633 -150.84399 124.48897
n-local -306.88659 -310.04524 -309.66951 -0.36882 0.10196 0.74005
augment 132.82572 128.56215 134.65966 0.01819 1.38645 0.04167
Kinetic 3948.10634 3882.76919 3989.91270 -2.91005 30.14109 -8.06960
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2942301 -0.3475077 15.7333084 -9.2582621 17.7604476 -11.8399335
in kB -41.6298839 -0.8878422 40.1967934 -23.6537948 45.3759008 -30.2496683
external PRESSURE = -0.7736442 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
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0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.206E+01 -.377E+01 0.430E+02 0.156E-12 0.284E-13 0.115E-13 0.201E+01 0.386E+01 -.430E+02 -.590E-04 -.357E-01 -.317E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.94660 9.42539 1.42852 -0.497386 -0.453548 0.046816
1.74721 4.93146 3.42722 0.079343 0.138940 -0.003972
8.03603 6.62821 1.33196 -0.069241 -0.057156 0.037629
1.74119 7.80129 3.42242 0.506619 -0.433902 -0.107067
8.01434 4.03197 1.34485 -0.017314 0.094943 0.006303
1.58496 10.42089 3.60504 2.008899 2.943735 -0.603929
3.89812 9.34562 1.25898 -0.344763 0.666905 0.771453
5.92482 4.87661 3.42819 -0.060971 0.161288 -0.019420
3.80686 6.60650 1.34360 -0.041893 0.254242 0.083115
5.92981 7.70076 3.42697 -0.310098 0.192089 -0.096527
3.83091 4.02283 1.33490 -0.000008 0.113745 0.006197
5.92105 10.27254 3.43915 -0.723926 -0.202626 -0.104309
0.90309 9.28424 2.63728 -0.806453 -0.854853 -0.765915
2.97873 5.18465 2.18607 -0.011057 -0.094991 -0.003874
0.51816 5.18568 0.48827 -0.019247 -0.008781 0.017882
2.61236 9.25331 0.04643 -0.517670 -0.282323 -0.472372
0.92329 6.47871 2.60513 -0.075589 0.016897 -0.015601
2.99146 7.91771 2.13284 -0.172069 -0.492576 0.073791
0.50889 7.90849 0.53827 0.006101 0.176245 -0.016479
2.57617 6.47473 0.06309 -0.066910 -0.066140 -0.010671
0.81737 3.65590 2.48751 0.017433 -0.091640 0.021913
3.03248 10.63901 2.12575 7.663455 -12.418341 -6.358588
0.39844 10.61351 0.55678 0.443307 0.669992 -0.665321
2.68181 3.64936 0.19121 -0.041430 -0.087536 -0.035214
5.07637 9.12758 2.55439 0.683034 -0.379403 0.386956
7.15410 5.16918 2.20663 0.033677 -0.028962 -0.025501
4.68973 5.16482 0.47550 -0.007936 -0.059521 0.009495
6.72225 9.10592 0.14043 0.294583 0.081979 0.155785
5.09254 6.44714 2.58674 0.055160 -0.113461 0.013696
7.20894 7.89635 2.19445 0.157518 0.042219 -0.049571
4.63393 7.87848 0.48843 0.026612 -0.087040 -0.033572
6.74939 6.44290 0.09563 0.065703 -0.018361 0.025606
4.97213 3.62759 2.48246 0.036434 -0.094529 0.032357
7.02669 10.70688 2.33029 0.376766 0.106660 -0.164194
4.78610 10.70921 0.36335 0.478082 0.443619 -0.409254
6.87103 3.63060 0.19996 -0.010116 -0.094384 -0.023562
2.27579 12.26167 0.22898 0.925592 5.780934 12.767234
2.29683 11.89251 2.79584 -10.110382 7.132588 -7.309833
2.84982 11.37851 1.49757 0.195618 -0.464420 -0.284732
3.17701 12.53079 3.93238 -2.568701 -0.447779 1.921988
1.51303 12.91481 4.09562 2.419220 -1.684749 1.201263
-----------------------------------------------------------------------------------
total drift: -0.047219 0.059409 -0.031514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -282.2109787805 eV
energy without entropy= -282.2128697432 energy(sigma->0) = -282.21160910
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.8410818E+02 (-0.5169143E+03)
number of electron 208.0000012 magnetization
augmentation part 14.8265966 magnetization
free energy = -0.198102791120E+03 energy without entropy= -0.198094876291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.6700406E+02 (-0.7294457E+02)
number of electron 208.0000008 magnetization
augmentation part 16.3290765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
0.6625
free energy = -0.265106851107E+03 energy without entropy= -0.265060043355E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5160086E+01 (-0.6918478E+01)
number of electron 208.0000023 magnetization
augmentation part 16.3432224 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
1.0222 1.0222
free energy = -0.259946764827E+03 energy without entropy= -0.259951220753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.3234708E+01 (-0.2315592E+01)
number of electron 208.0000028 magnetization
augmentation part 15.4969517 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9981
1.4335 0.7805 0.7805
free energy = -0.256712057193E+03 energy without entropy= -0.256741900687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.8972094E-01 (-0.3385120E+00)
number of electron 208.0000028 magnetization
augmentation part 15.5325259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0106
1.2061 1.2061 0.8151 0.8151
free energy = -0.256801778135E+03 energy without entropy= -0.256830371841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1751165E+00 (-0.9687787E-01)
number of electron 208.0000027 magnetization
augmentation part 15.6928621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1531
1.6500 1.6500 0.8231 0.8211 0.8211
free energy = -0.256626661630E+03 energy without entropy= -0.256634586622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1244253E-01 (-0.2283164E-01)
number of electron 208.0000027 magnetization
augmentation part 15.6770399 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1796
2.4278 1.1612 0.8890 0.8890 0.8552 0.8552
free energy = -0.256639104163E+03 energy without entropy= -0.256645663041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.1288824E-01 (-0.4706035E-02)
number of electron 208.0000027 magnetization
augmentation part 15.6577227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1970
2.6744 1.2149 1.2149 0.8320 0.8320 0.8053 0.8053
free energy = -0.256626215922E+03 energy without entropy= -0.256631985977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1423835E-02 (-0.2970658E-02)
number of electron 208.0000027 magnetization
augmentation part 15.6518387 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
2.3960 1.2786 1.2786 0.9841 0.9014 0.9014 0.8583 0.8583
free energy = -0.256624792087E+03 energy without entropy= -0.256629808382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.4233716E-02 (-0.5971203E-03)
number of electron 208.0000027 magnetization
augmentation part 15.6634968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
2.5487 2.0214 1.1650 0.9213 0.9213 0.8807 0.8807 0.9504 0.7757
free energy = -0.256620558371E+03 energy without entropy= -0.256625178561E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1744687E-02 (-0.1869990E-03)
number of electron 208.0000027 magnetization
augmentation part 15.6645059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
3.0957 1.9965 1.7050 0.9173 0.9173 0.8871 0.8871 0.8686 0.8865 0.8865
free energy = -0.256618813684E+03 energy without entropy= -0.256623201760E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.5648276E-03 (-0.1577006E-03)
number of electron 208.0000027 magnetization
augmentation part 15.6634586 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
3.2915 2.3650 1.7197 0.9421 0.9421 0.8738 0.8738 0.9794 0.9794 0.9177
0.9177
free energy = -0.256618248856E+03 energy without entropy= -0.256622518692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1850504E-03 (-0.1849694E-03)
number of electron 208.0000027 magnetization
augmentation part 15.6655182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
3.3687 2.6790 1.5103 1.5103 0.9473 0.9473 0.8620 0.8620 0.8962 0.8962
0.6805 0.5817
free energy = -0.256618433907E+03 energy without entropy= -0.256622663487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.6099742E-04 (-0.2153220E-04)
number of electron 208.0000027 magnetization
augmentation part 15.6655423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
3.7733 2.4979 1.9095 1.0229 1.0229 0.9795 0.8684 0.8682 0.8682 0.9282
0.9282 0.8942 0.8942
free energy = -0.256618494904E+03 energy without entropy= -0.256622719629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.4686129E-04 (-0.3105882E-05)
number of electron 208.0000027 magnetization
augmentation part 15.6652249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
3.8038 2.7568 1.6519 1.6519 1.5119 0.9461 0.9461 0.8955 0.8955 1.0583
0.8803 0.8803 0.8400 0.8400
free energy = -0.256618541765E+03 energy without entropy= -0.256622763755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1247139E-03 (-0.7913923E-05)
number of electron 208.0000027 magnetization
augmentation part 15.6644120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
4.2931 2.6329 2.1704 2.0115 1.1490 1.1490 1.1020 0.8379 0.8379 0.9186
0.9186 0.8979 0.8979 0.8817 0.8817
free energy = -0.256618666479E+03 energy without entropy= -0.256622892248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.8171619E-04 (-0.1168573E-05)
number of electron 208.0000027 magnetization
augmentation part 15.6644543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
4.4452 2.6455 2.6455 1.5671 1.5671 1.1460 1.1460 0.9440 0.9440 0.9033
0.9033 0.8753 0.8753 0.8428 0.8524 0.8524
free energy = -0.256618748195E+03 energy without entropy= -0.256622972022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3461568E-04 (-0.4764831E-06)
number of electron 208.0000027 magnetization
augmentation part 15.6646028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4496
4.5679 2.5946 2.5946 1.9713 1.4006 1.4006 1.2151 0.9221 0.9221 0.8711
0.8711 0.9238 0.9238 0.8601 0.8601 0.8720 0.8720
free energy = -0.256618782811E+03 energy without entropy= -0.256623004320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.3978392E-04 (-0.6375378E-06)
number of electron 208.0000027 magnetization
augmentation part 15.6646718 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
4.8413 2.7377 2.7377 2.2044 1.4879 1.4879 1.1519 1.1519 0.9232 0.9232
0.8938 0.8938 0.8711 0.8711 0.9778 0.9778 0.8355 0.8355
free energy = -0.256618822595E+03 energy without entropy= -0.256623044405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2346066E-04 (-0.2608881E-06)
number of electron 208.0000027 magnetization
augmentation part 15.6646582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
5.0040 2.7132 2.7132 2.5871 1.4250 1.4250 1.4114 1.4114 0.9272 0.9272
0.8791 0.8791 0.8693 0.8693 0.9669 0.8626 0.8626 0.9128 0.9128
free energy = -0.256618846056E+03 energy without entropy= -0.256623068654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.7575989E-05 (-0.9510476E-07)
number of electron 208.0000027 magnetization
augmentation part 15.6646582 magnetization
free energy = -0.256618853632E+03 energy without entropy= -0.256623076544E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -88.7424 2 -89.1851 3 -88.6869 4 -88.6015 5 -88.6615
6 -90.4355 7 -89.6980 8 -89.2091 9 -88.7029 10 -88.5773
11 -88.6870 12 -88.2019 13 -74.3759 14 -74.7019 15 -74.6573
16 -74.7537 17 -73.7843 18 -73.5827 19 -73.5702 20 -73.9071
21 -73.3611 22 -77.1769 23 -73.6497 24 -73.3821 25 -74.2305
26 -74.5788 27 -74.5832 28 -74.3892 29 -73.8542 30 -74.0716
31 -74.1242 32 -73.8126 33 -73.4400 34 -73.3591 35 -73.6583
36 -73.4258 37 -77.1224 38 -80.3272 39 -38.2650 40 -38.3781
41 -39.2986
E-fermi : 0.9164 XC(G=0): -6.8994 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3278 2.00000
2 -21.2229 2.00000
3 -20.6440 2.00000
4 -20.1524 2.00000
5 -19.9847 2.00000
6 -19.8668 2.00000
7 -19.6314 2.00000
8 -19.2977 2.00000
9 -18.9962 2.00000
10 -18.4535 2.00000
11 -18.2997 2.00000
12 -18.0808 2.00000
13 -18.0049 2.00000
14 -17.7115 2.00000
15 -17.5978 2.00000
16 -17.3819 2.00000
17 -17.2513 2.00000
18 -17.2040 2.00000
19 -17.1773 2.00000
20 -17.0959 2.00000
21 -17.0253 2.00000
22 -17.0071 2.00000
23 -16.9091 2.00000
24 -16.8991 2.00000
25 -16.8235 2.00000
26 -16.6553 2.00000
27 -10.0474 2.00000
28 -9.8993 2.00000
29 -9.5706 2.00000
30 -8.7867 2.00000
31 -8.4044 2.00000
32 -8.3101 2.00000
33 -8.0966 2.00000
34 -7.8313 2.00000
35 -7.4616 2.00000
36 -7.4303 2.00000
37 -7.3309 2.00000
38 -6.9913 2.00000
39 -6.8230 2.00000
40 -6.5233 2.00000
41 -6.3549 2.00000
42 -6.0975 2.00000
43 -5.9942 2.00000
44 -5.6152 2.00000
45 -5.5243 2.00000
46 -5.4648 2.00000
47 -5.3591 2.00000
48 -5.2586 2.00000
49 -5.1877 2.00000
50 -5.1427 2.00000
51 -5.0435 2.00000
52 -4.9414 2.00000
53 -4.8097 2.00000
54 -4.7582 2.00000
55 -4.6931 2.00000
56 -4.6411 2.00000
57 -4.5249 2.00000
58 -4.4429 2.00000
59 -4.2691 2.00000
60 -4.2517 2.00000
61 -4.1824 2.00000
62 -3.9745 2.00000
63 -3.9418 2.00000
64 -3.7691 2.00000
65 -3.7052 2.00000
66 -3.5520 2.00000
67 -3.4508 2.00000
68 -3.3387 2.00000
69 -3.2914 2.00000
70 -3.2175 2.00000
71 -3.1073 2.00000
72 -2.9460 2.00000
73 -2.8822 2.00000
74 -2.6707 2.00000
75 -2.6482 2.00000
76 -2.5758 2.00000
77 -2.2862 2.00000
78 -2.1083 2.00000
79 -1.9644 2.00000
80 -1.9288 2.00000
81 -1.7605 2.00000
82 -1.7169 2.00000
83 -1.6812 2.00000
84 -1.5555 2.00000
85 -1.4002 2.00000
86 -1.3766 2.00000
87 -1.2946 2.00000
88 -1.2326 2.00000
89 -1.1643 2.00000
90 -1.0332 2.00000
91 -0.8912 2.00000
92 -0.7819 2.00000
93 -0.6633 2.00000
94 -0.5069 2.00000
95 -0.4286 2.00000
96 -0.3460 2.00000
97 -0.3170 2.00000
98 -0.2486 2.00000
99 -0.1621 2.00000
100 -0.0565 2.00000
101 -0.0088 2.00000
102 0.1118 2.00000
103 0.1732 2.00000
104 0.7749 1.92502
105 1.5763 -0.00003
106 3.4739 -0.00000
107 3.6265 -0.00000
108 4.6389 -0.00000
109 5.0006 -0.00000
110 5.0522 -0.00000
111 5.7705 -0.00000
112 6.3608 0.00000
113 6.7540 0.00000
114 6.9379 0.00000
115 6.9771 0.00000
116 7.2895 0.00000
117 7.5417 0.00000
118 7.5577 0.00000
119 7.6957 0.00000
120 7.8825 0.00000
121 7.9065 0.00000
122 8.1128 0.00000
123 8.3781 0.00000
124 8.4464 0.00000
125 8.8720 0.00000
126 8.9722 0.00000
127 9.1192 0.00000
128 9.1434 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3285 2.00000
2 -21.0467 2.00000
3 -20.7736 2.00000
4 -20.4405 2.00000
5 -20.1896 2.00000
6 -19.8766 2.00000
7 -19.0666 2.00000
8 -18.8753 2.00000
9 -18.8010 2.00000
10 -18.7467 2.00000
11 -18.5984 2.00000
12 -18.3105 2.00000
13 -17.8749 2.00000
14 -17.7884 2.00000
15 -17.6194 2.00000
16 -17.4388 2.00000
17 -17.3267 2.00000
18 -17.2888 2.00000
19 -17.1432 2.00000
20 -17.0594 2.00000
21 -16.9910 2.00000
22 -16.9186 2.00000
23 -16.8720 2.00000
24 -16.8303 2.00000
25 -16.7803 2.00000
26 -16.7416 2.00000
27 -9.9270 2.00000
28 -9.4919 2.00000
29 -9.4586 2.00000
30 -9.1740 2.00000
31 -9.0712 2.00000
32 -8.6229 2.00000
33 -7.9606 2.00000
34 -7.7198 2.00000
35 -7.2897 2.00000
36 -7.1654 2.00000
37 -6.9288 2.00000
38 -6.5812 2.00000
39 -6.5362 2.00000
40 -6.5121 2.00000
41 -6.4057 2.00000
42 -6.2065 2.00000
43 -6.1507 2.00000
44 -6.0401 2.00000
45 -5.9637 2.00000
46 -5.8203 2.00000
47 -5.4149 2.00000
48 -5.3471 2.00000
49 -5.3030 2.00000
50 -5.1499 2.00000
51 -5.1058 2.00000
52 -4.9144 2.00000
53 -4.8380 2.00000
54 -4.7096 2.00000
55 -4.7063 2.00000
56 -4.5167 2.00000
57 -4.4347 2.00000
58 -4.3723 2.00000
59 -4.2390 2.00000
60 -4.1966 2.00000
61 -4.1054 2.00000
62 -3.9904 2.00000
63 -3.8279 2.00000
64 -3.6162 2.00000
65 -3.5555 2.00000
66 -3.4675 2.00000
67 -3.3973 2.00000
68 -3.3577 2.00000
69 -3.1958 2.00000
70 -3.0525 2.00000
71 -3.0178 2.00000
72 -2.9776 2.00000
73 -2.8945 2.00000
74 -2.8065 2.00000
75 -2.7322 2.00000
76 -2.3478 2.00000
77 -2.2856 2.00000
78 -2.2076 2.00000
79 -2.0952 2.00000
80 -2.0212 2.00000
81 -1.8974 2.00000
82 -1.7827 2.00000
83 -1.6717 2.00000
84 -1.5724 2.00000
85 -1.4698 2.00000
86 -1.3718 2.00000
87 -1.2474 2.00000
88 -1.1375 2.00000
89 -1.0078 2.00000
90 -0.8700 2.00000
91 -0.8352 2.00000
92 -0.8024 2.00000
93 -0.7371 2.00000
94 -0.6392 2.00000
95 -0.5516 2.00000
96 -0.4990 2.00000
97 -0.3775 2.00000
98 -0.2669 2.00000
99 -0.1465 2.00000
100 -0.1224 2.00000
101 -0.0568 2.00000
102 0.0590 2.00000
103 0.4619 2.00601
104 0.5581 2.02954
105 1.6476 -0.00000
106 3.6507 -0.00000
107 4.2051 -0.00000
108 4.2428 -0.00000
109 4.4343 -0.00000
110 5.2750 -0.00000
111 5.8574 -0.00000
112 6.4999 0.00000
113 6.7309 0.00000
114 6.9816 0.00000
115 7.1406 0.00000
116 7.2619 0.00000
117 7.3630 0.00000
118 7.3849 0.00000
119 7.5180 0.00000
120 7.5791 0.00000
121 7.8645 0.00000
122 8.0721 0.00000
123 8.2605 0.00000
124 8.3759 0.00000
125 8.8737 0.00000
126 9.1036 0.00000
127 9.2308 0.00000
128 9.3822 0.00000
k-point 3 : 0.0000 0.0000 0.2500
band No. band energies occupation
1 -24.2425 2.00000
2 -20.9294 2.00000
3 -20.4104 2.00000
4 -20.1257 2.00000
5 -19.9812 2.00000
6 -19.8251 2.00000
7 -19.4397 2.00000
8 -19.1251 2.00000
9 -18.9053 2.00000
10 -18.8012 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37448.21679-44601.81886 38301.58628 -123.89170 24.12245 -82.84281
Hartree 40928.68428-38814.58933 41552.52207 -5.84215 -25.78761 -24.76651
E(xc) -978.88979 -978.77455 -977.98037 1.03493 -1.58628 0.91631
Local -81440.36003 80458.53065-82898.86021 97.22273 18.68457 85.19137
n-local -285.13468 -272.31949 -285.10117 -24.65257 23.00576 -15.18275
augment 129.47419 123.46207 128.27679 2.00552 0.04351 0.61328
Kinetic 3979.15312 3892.29291 3974.82628 10.98354 16.59641 -12.58811
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 17.4237149 43.0632416 31.5495186 -43.1397024 55.0788076 -48.6592266
in kB 44.5155874 110.0216292 80.6053912 -110.2169777 140.7200182 -124.3187271
external PRESSURE = 78.3808693 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.157E+02 0.132E+04 -.171E+02 0.272E+02 -.134E+04 0.284E+02 -.115E+02 0.218E+02 -.113E+02 0.349E-03 -.710E-05 0.265E-03
0.436E+02 -.105E+04 -.115E+03 -.132E+03 0.117E+04 0.218E+03 0.149E+02 -.154E+02 -.269E+02 0.895E-04 -.241E-03 -.335E-03
0.106E+03 -.112E+04 0.563E+01 -.118E+03 0.114E+04 0.178E+01 0.135E+02 -.170E+02 -.849E+01 0.208E-03 0.794E-05 0.210E-03
0.183E+02 0.132E+04 0.173E+02 -.299E+02 -.134E+04 -.286E+02 0.116E+02 0.219E+02 0.114E+02 -.253E-03 -.681E-04 -.286E-03
-.368E+02 -.624E+03 0.102E+02 0.268E+02 0.617E+03 -.190E+02 0.116E+02 0.601E+01 0.908E+01 -.135E-03 0.379E-03 -.970E-04
0.230E+02 0.840E+03 -.237E+02 -.279E+02 -.830E+03 0.288E+02 0.482E+01 -.102E+02 -.501E+01 -.789E-04 -.323E-03 -.183E-04
-.264E+02 0.846E+03 0.233E+02 0.313E+02 -.836E+03 -.282E+02 -.490E+01 -.102E+02 0.481E+01 0.223E-04 -.532E-03 -.359E-06
-.284E+02 -.648E+03 -.224E+02 0.343E+02 0.640E+03 0.278E+02 -.606E+01 0.849E+01 -.548E+01 0.113E-03 0.380E-03 0.716E-04
0.447E+01 0.396E+03 0.150E+02 -.630E+01 -.404E+03 -.176E+02 0.184E+01 0.770E+01 0.267E+01 0.882E-05 -.352E-03 -.685E-04
0.132E+02 -.169E+03 -.195E+02 -.158E+02 0.172E+03 0.244E+02 0.240E+01 -.353E+01 -.474E+01 0.643E-04 0.197E-03 -.301E-04
-.322E+02 -.143E+03 0.220E+02 0.348E+02 0.147E+03 -.261E+02 -.275E+01 -.381E+01 0.429E+01 -.601E-04 0.298E-03 0.110E-03
-.154E+02 0.387E+03 -.136E+02 0.167E+02 -.395E+03 0.157E+02 -.152E+01 0.741E+01 -.219E+01 0.381E-04 -.263E-03 0.412E-04
-.179E+02 0.132E+04 -.166E+02 0.287E+02 -.134E+04 0.275E+02 -.108E+02 0.221E+02 -.110E+02 0.161E-03 0.444E-04 0.243E-03
0.240E+02 -.123E+04 0.924E+01 -.120E+02 0.125E+04 -.195E+02 -.125E+02 -.241E+02 0.106E+02 0.110E-04 -.558E-03 0.549E-04
-.784E+02 -.124E+04 0.999E+01 0.642E+02 0.126E+04 0.786E+01 0.145E+02 -.182E+02 -.189E+02 -.606E-04 -.405E-03 -.189E-03
0.155E+02 0.132E+04 0.166E+02 -.262E+02 -.134E+04 -.274E+02 0.108E+02 0.222E+02 0.109E+02 -.272E-03 0.316E-05 -.221E-03
-.691E+02 -.123E+04 0.628E+02 0.723E+02 0.124E+04 -.367E+02 0.876E+00 -.523E+01 -.386E+02 -.143E-03 -.231E-02 -.667E-04
0.919E+02 -.140E+04 -.986E+02 -.961E+02 0.141E+04 0.880E+02 0.169E+01 -.179E+02 0.199E+02 0.528E-03 -.241E-02 -.719E-04
-.242E+02 -.190E+03 -.459E+00 0.247E+02 0.189E+03 0.793E+00 -.929E-01 -.385E+00 -.158E+00 -.131E-03 -.365E-04 -.110E-04
-.571E+02 -.201E+03 0.342E+02 0.581E+02 0.202E+03 -.335E+02 -.211E+01 0.495E-01 0.253E+01 -.201E-03 -.375E-03 0.110E-03
0.479E+02 -.219E+03 0.302E+02 -.495E+02 0.220E+03 -.307E+02 0.269E+01 -.139E+01 0.320E+01 0.182E-03 -.466E-03 0.114E-03
-----------------------------------------------------------------------------------------------
-.126E+03 0.145E+03 0.160E+03 0.234E-12 -.256E-12 -.675E-13 0.126E+03 -.145E+03 -.161E+03 0.631E-03 -.502E-02 -.272E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.92261 9.40351 1.43078 0.383810 -0.000198 -0.357742
1.75104 4.93816 3.42703 -0.128451 0.005161 -0.041037
8.03269 6.62545 1.33378 0.174332 0.293213 -0.133111
1.76563 7.78036 3.41726 -0.625041 0.472927 -0.375640
8.01350 4.03655 1.34516 0.052873 -0.038753 -0.027240
1.68188 10.56291 3.57591 -4.021105 -3.601377 -0.148792
3.88149 9.37779 1.29620 69.884598 -97.913492 -75.098503
5.92188 4.88439 3.42725 0.037499 0.137158 0.022931
3.80484 6.61876 1.34761 -0.020525 -0.046286 0.104674
5.91485 7.71002 3.42231 0.260146 -0.123452 0.024632
3.83090 4.02832 1.33520 0.003984 -0.012716 -0.010537
5.88613 10.26276 3.43412 2.143690 -0.169033 -0.800801
0.86418 9.24300 2.60033 1.604572 2.017245 0.735448
2.97820 5.18007 2.18588 -0.036215 -0.040903 0.034410
0.51723 5.18525 0.48913 0.069880 -0.032137 -0.047182
2.58738 9.23969 0.02364 -0.381651 0.825411 -1.966077
0.91965 6.47953 2.60437 0.004023 -0.331058 0.058151
2.98315 7.89395 2.13640 0.059002 -1.659977 -0.089462
0.50918 7.91699 0.53747 0.056163 -0.242084 -0.233451
2.57294 6.47153 0.06258 0.134322 -0.229961 0.132828
0.81821 3.65148 2.48857 -0.075580 -0.056032 -0.070357
3.40218 10.03992 1.81899 -73.772941 104.379163 76.785842
0.41982 10.64583 0.52468 1.474593 1.070608 -1.067358
2.67981 3.64514 0.18951 0.078428 -0.026070 0.073474
5.10932 9.10928 2.57306 1.593899 -1.829622 0.314766
7.15573 5.16778 2.20540 -0.077082 0.014977 0.071831
4.68935 5.16195 0.47596 0.012755 0.018630 -0.036990
6.73646 9.10988 0.14795 -0.154270 0.528169 -0.097662
5.09520 6.44167 2.58740 0.013959 -0.080084 -0.016090
7.21654 7.89838 2.19206 -0.222446 -0.294473 0.148409
4.63521 7.87428 0.48682 -0.116735 0.264017 0.157629
6.75256 6.44202 0.09687 -0.155995 0.075657 -0.150123
4.97388 3.62303 2.48402 -0.069758 -0.033154 -0.071249
7.04487 10.71202 2.32236 -0.556512 -0.080688 0.352862
4.80916 10.73061 0.34360 0.296787 1.388620 -1.070263
6.87054 3.62604 0.19882 0.054476 -0.043352 0.054475
2.32044 12.54055 0.84490 4.158217 1.016548 -12.501035
1.80908 12.23660 2.44320 -2.505468 -3.505134 9.233796
2.85925 11.35610 1.48383 0.369610 -1.674396 0.177124
3.05309 12.50919 4.02510 -1.098470 0.560423 3.244721
1.62974 12.83354 4.15358 1.096628 -1.003496 2.682698
-----------------------------------------------------------------------------------
total drift: -0.014136 0.048993 -0.034846
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -256.6188536317 eV
energy without entropy= -256.6230765439 energy(sigma->0) = -256.62026127
d Force =-0.4860768E+02[-0.131E+03, 0.338E+02] d Energy =-0.2559213E+02-0.230E+02
d Force = 0.3721494E+03[ 0.912E+02, 0.653E+03] d Ewald = 0.3830209E+03-0.109E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 25.592125 1 .order 48.607678 -33.763933 130.979289
(g-gl).g = 0.338E+02 g.g = 0.338E+02 gl.gl = 0.000E+00
g(Force) = 0.338E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.40730 (harmonic = 0.20495) maximal distance =0.25086933
next E = -290.642263 (d E = -8.43128)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8757562E+01 (-0.2787051E+03)
number of electron 208.0000310 magnetization
augmentation part 15.4891051 magnetization
free energy = -0.265376407994E+03 energy without entropy= -0.265383670885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.2577882E+02 (-0.2904500E+02)
number of electron 208.0000341 magnetization
augmentation part 16.3114331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
0.8107
free energy = -0.291155226534E+03 energy without entropy= -0.291160571660E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2799934E+01 (-0.1030914E+01)
number of electron 208.0000333 magnetization
augmentation part 16.0371839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
0.8292 0.2726
free energy = -0.288355292696E+03 energy without entropy= -0.288360216776E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.3638213E+00 (-0.2805497E+00)
number of electron 208.0000327 magnetization
augmentation part 15.9013820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
1.0564 1.1786 1.1786
free energy = -0.287991471363E+03 energy without entropy= -0.287996134262E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1005126E+00 (-0.1093472E+00)
number of electron 208.0000331 magnetization
augmentation part 15.9619396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
2.1943 1.3119 0.8062 0.8062
free energy = -0.288091983963E+03 energy without entropy= -0.288096144997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2956690E+00 (-0.3223481E-01)
number of electron 208.0000329 magnetization
augmentation part 15.9229007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.4757 1.0781 1.0781 0.8124 0.8124
free energy = -0.287796314927E+03 energy without entropy= -0.287800359233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1737403E+00 (-0.7701547E-01)
number of electron 208.0000325 magnetization
augmentation part 15.8597634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
2.5093 1.0401 1.0401 0.8278 0.8278 0.5838
free energy = -0.287622574585E+03 energy without entropy= -0.287626668122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2614047E-02 (-0.8482986E-02)
number of electron 208.0000325 magnetization
augmentation part 15.8594948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1731
2.5130 0.9971 0.9971 0.8587 0.8587 0.9936 0.9936
free energy = -0.287625188632E+03 energy without entropy= -0.287629286790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.5650460E-02 (-0.1503904E-02)
number of electron 208.0000324 magnetization
augmentation part 15.8417207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.4133 1.6912 1.6912 0.8632 0.8632 0.8308 0.9022 0.9022
free energy = -0.287619538173E+03 energy without entropy= -0.287623627608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.6636726E-03 (-0.8740680E-03)
number of electron 208.0000324 magnetization
augmentation part 15.8336956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
2.5712 1.6561 1.6561 0.9449 0.9449 0.9990 0.9990 0.8609 0.8609
free energy = -0.287618874500E+03 energy without entropy= -0.287622968894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.5066976E-04 (-0.1085813E-03)
number of electron 208.0000324 magnetization
augmentation part 15.8378206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.5230 1.4424 1.4424 0.8817 0.8817 1.2832 0.9623 0.9623 1.0715 0.6350
free energy = -0.287618823830E+03 energy without entropy= -0.287622937066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5241234E-04 (-0.1768970E-04)
number of electron 208.0000324 magnetization
augmentation part 15.8393887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2166
2.5352 1.8438 1.0012 1.0012 1.1493 1.1493 1.0908 0.9667 0.9667 0.8395
0.8395
free energy = -0.287618876243E+03 energy without entropy= -0.287622990484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.5971717E-04 (-0.2646884E-05)
number of electron 208.0000324 magnetization
augmentation part 15.8390970 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
2.4977 2.1219 1.3735 1.3735 0.8789 0.8789 1.2514 1.2514 0.9737 0.9737
0.9075 0.8008
free energy = -0.287618935960E+03 energy without entropy= -0.287623049351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1261255E-03 (-0.2858019E-05)
number of electron 208.0000324 magnetization
augmentation part 15.8393994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
3.0076 2.1383 2.1383 1.2149 1.2149 0.9615 0.9615 0.9039 0.9039 1.1140
1.1140 0.8992 0.8992
free energy = -0.287619062085E+03 energy without entropy= -0.287623178044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.9382561E-04 (-0.4415100E-05)
number of electron 208.0000324 magnetization
augmentation part 15.8396029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
2.8678 2.1121 2.1121 1.3206 1.3206 0.9861 0.9861 0.8997 0.8997 1.0579
1.0579 0.9067 0.9067 0.4813
free energy = -0.287619155911E+03 energy without entropy= -0.287623276679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1000296E-04 (-0.1528726E-05)
number of electron 208.0000324 magnetization
augmentation part 15.8393924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
3.0378 2.4505 1.9584 1.3069 1.3069 1.0854 0.9172 0.9036 0.9036 0.9187
0.9187 0.9125 0.9125 0.8933 0.8933
free energy = -0.287619165914E+03 energy without entropy= -0.287623286637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2831707E-04 (-0.2783781E-06)
number of electron 208.0000324 magnetization
augmentation part 15.8393769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
3.6086 2.5394 2.0210 1.5277 1.5277 1.0965 1.0965 0.9003 0.9003 0.9659
0.9659 1.1885 0.9072 0.9072 0.9245 0.6474
free energy = -0.287619194231E+03 energy without entropy= -0.287623314866E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4327361E-04 (-0.4032259E-06)
number of electron 208.0000324 magnetization
augmentation part 15.8391822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
4.0121 2.6540 2.0082 1.5678 1.5678 1.6466 1.0520 1.0520 0.8930 0.8930
0.9288 0.9288 0.9070 0.8909 0.8909 0.8298 0.8298
free energy = -0.287619237505E+03 energy without entropy= -0.287623357345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1896028E-04 (-0.1997683E-06)
number of electron 208.0000324 magnetization
augmentation part 15.8391298 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
4.5161 2.6274 2.1796 2.1796 1.4992 1.4992 1.1049 1.1049 0.9011 0.9011
0.9551 0.9551 1.0537 1.0537 0.8765 0.8765 0.7647 0.7647
free energy = -0.287619256465E+03 energy without entropy= -0.287623376435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.7181310E-05 (-0.1451855E-06)
number of electron 208.0000324 magnetization
augmentation part 15.8391298 magnetization
free energy = -0.287619263646E+03 energy without entropy= -0.287623383379E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -88.8665 2 -89.4313 3 -88.9222 4 -88.8309 5 -88.9410
6 -89.5484 7 -88.3152 8 -89.4620 9 -88.9493 10 -88.7928
11 -88.9603 12 -88.3113 13 -74.5542 14 -74.9485 15 -74.9080
16 -74.6313 17 -74.0266 18 -73.9104 19 -73.8414 20 -74.0523
21 -73.6505 22 -73.8745 23 -73.4771 24 -73.6559 25 -74.4167
26 -74.8141 27 -74.8319 28 -74.5004 29 -74.0510 30 -74.2574
31 -74.3212 32 -74.0555 33 -73.7168 34 -73.4886 35 -73.4980
36 -73.7124 37 -75.5067 38 -78.5877 39 -36.8978 40 -38.1254
41 -38.7487
E-fermi : 0.7301 XC(G=0): -6.8947 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0623 2.00000
2 -21.3274 2.00000
3 -20.7028 2.00000
4 -20.3498 2.00000
5 -20.1124 2.00000
6 -19.6708 2.00000
7 -19.5044 2.00000
8 -19.2603 2.00000
9 -19.1830 2.00000
10 -18.6177 2.00000
11 -18.5358 2.00000
12 -18.2854 2.00000
13 -18.1472 2.00000
14 -17.8877 2.00000
15 -17.7279 2.00000
16 -17.5442 2.00000
17 -17.4500 2.00000
18 -17.4199 2.00000
19 -17.3305 2.00000
20 -17.2813 2.00000
21 -17.2641 2.00000
22 -17.2042 2.00000
23 -17.1798 2.00000
24 -17.1400 2.00000
25 -16.9480 2.00000
26 -16.9401 2.00000
27 -10.2852 2.00000
28 -9.8315 2.00000
29 -8.6650 2.00000
30 -8.5523 2.00000
31 -8.5417 2.00000
32 -8.2333 2.00000
33 -8.0631 2.00000
34 -7.7317 2.00000
35 -7.5916 2.00000
36 -7.5459 2.00000
37 -7.1261 2.00000
38 -6.9832 2.00000
39 -6.7839 2.00000
40 -6.7394 2.00000
41 -6.1089 2.00000
42 -5.9778 2.00000
43 -5.7207 2.00000
44 -5.6850 2.00000
45 -5.5541 2.00000
46 -5.5216 2.00000
47 -5.4923 2.00000
48 -5.4450 2.00000
49 -5.3596 2.00000
50 -5.2490 2.00000
51 -5.1820 2.00000
52 -5.0981 2.00000
53 -4.9903 2.00000
54 -4.8666 2.00000
55 -4.8487 2.00000
56 -4.8186 2.00000
57 -4.6944 2.00000
58 -4.5435 2.00000
59 -4.3994 2.00000
60 -4.2535 2.00000
61 -4.1157 2.00000
62 -4.0828 2.00000
63 -3.9082 2.00000
64 -3.9024 2.00000
65 -3.6636 2.00000
66 -3.5782 2.00000
67 -3.4833 2.00000
68 -3.4583 2.00000
69 -3.4065 2.00000
70 -3.1974 2.00000
71 -3.0965 2.00000
72 -2.9671 2.00000
73 -2.8973 2.00000
74 -2.8326 2.00000
75 -2.7612 2.00000
76 -2.4673 2.00000
77 -2.1752 2.00000
78 -2.0731 2.00000
79 -2.0400 2.00000
80 -2.0051 2.00000
81 -1.8722 2.00000
82 -1.7897 2.00000
83 -1.6997 2.00000
84 -1.5339 2.00000
85 -1.4888 2.00000
86 -1.3977 2.00000
87 -1.3151 2.00000
88 -1.1798 2.00000
89 -1.0738 2.00000
90 -1.0156 2.00000
91 -0.9621 2.00000
92 -0.6754 2.00000
93 -0.6598 2.00000
94 -0.5936 2.00000
95 -0.5117 2.00000
96 -0.4683 2.00000
97 -0.4254 2.00000
98 -0.3509 2.00000
99 -0.2458 2.00000
100 -0.1942 2.00000
101 -0.1352 2.00000
102 -0.0610 2.00000
103 -0.0312 2.00000
104 0.5872 1.92951
105 3.1810 -0.00000
106 4.0338 -0.00000
107 4.7142 -0.00000
108 5.3033 -0.00000
109 5.6002 -0.00000
110 6.5703 0.00000
111 6.6486 0.00000
112 6.6933 0.00000
113 6.8180 0.00000
114 7.1684 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37612.77290-44799.53700 38497.33804 -114.38560 10.09455 -41.32272
Hartree 41048.35494-38980.02067 41782.79693 -57.31143 13.03633 -21.20918
E(xc) -976.57124 -975.87519 -975.91787 -0.05286 -0.38802 0.14677
Local -81714.43003 80814.22385-83340.44959 160.87255 -35.49174 58.13850
n-local -306.26288 -306.38244 -308.72031 -4.28548 2.56940 -1.38035
augment 133.65396 128.94509 134.70371 0.41330 1.47060 0.07729
Kinetic 3950.05270 3872.43937 3969.94118 7.04299 21.63958 -6.52861
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1498019 -9.9271302 -4.0280748 -7.7065251 12.9306967 -12.0783037
in kB -41.2608864 -25.3626758 -10.2912679 -19.6892853 33.0364427 -30.8586767
external PRESSURE = -25.6382767 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.326E+02 -.489E+03 -.463E+01 -.308E+02 0.493E+03 0.393E+01 -.166E+01 -.357E+01 0.475E+00 -.641E-04 0.492E-03 -.198E-03
0.110E+01 0.634E+03 0.712E-01 -.120E+01 -.634E+03 0.114E-01 0.719E-01 0.610E-01 -.965E-01 -.311E-04 0.551E-03 0.325E-04
0.689E+01 0.228E+03 0.442E+00 -.544E+01 -.221E+03 -.970E+00 -.139E+01 -.712E+01 0.478E+00 -.164E-04 0.120E-02 -.278E-04
0.897E+01 -.825E+02 0.443E+00 -.882E+01 0.778E+02 -.391E+00 -.226E+00 0.500E+01 -.168E+00 -.485E-04 0.712E-03 0.375E-04
-.772E-01 0.875E+03 0.106E+01 -.259E-03 -.865E+03 -.671E+00 0.881E-01 -.105E+02 -.399E+00 -.177E-04 -.476E-03 0.239E-04
0.266E+02 -.696E+03 0.138E+02 -.337E+02 0.685E+03 -.791E+01 0.691E+01 0.116E+02 -.680E+01 0.639E-04 0.945E-03 -.527E-04
-.697E+02 -.415E+03 0.408E+02 0.626E+02 0.425E+03 -.339E+02 0.117E+02 -.170E+02 -.116E+02 0.121E-04 0.589E-03 0.340E-04
-.818E+00 0.642E+03 0.456E+00 0.923E+00 -.642E+03 -.426E+00 -.108E+00 0.754E+00 -.250E-01 -.223E-05 0.532E-03 0.208E-04
-.615E+01 0.238E+03 -.843E+00 0.483E+01 -.231E+03 0.131E+01 0.130E+01 -.689E+01 -.420E+00 0.498E-04 0.114E-02 -.681E-04
-.691E+01 -.704E+02 0.101E+01 0.692E+01 0.652E+02 -.121E+01 0.365E-03 0.536E+01 0.165E+00 0.970E-04 0.851E-03 0.110E-03
0.289E-01 0.878E+03 -.140E+01 0.786E-01 -.867E+03 0.947E+00 -.104E+00 -.105E+02 0.443E+00 0.587E-04 -.484E-03 -.572E-04
-.251E+02 -.780E+03 0.986E+00 0.241E+02 0.772E+03 -.611E+00 0.149E+01 0.754E+01 -.702E+00 0.750E-04 0.275E-03 0.156E-03
0.564E+02 -.642E+03 0.203E+02 -.579E+02 0.636E+03 -.260E+02 0.190E+01 0.711E+01 0.584E+01 0.741E-04 0.498E-03 -.549E-05
0.244E+02 0.844E+03 -.246E+02 -.300E+02 -.836E+03 0.301E+02 0.556E+01 -.808E+01 -.555E+01 -.682E-04 0.613E-03 0.448E-04
-.214E+02 0.840E+03 0.243E+02 0.267E+02 -.831E+03 -.297E+02 -.520E+01 -.855E+01 0.544E+01 0.478E-05 0.668E-03 -.744E-04
-.217E+02 -.607E+03 -.279E+01 0.295E+02 0.600E+03 0.630E+01 -.810E+01 0.732E+01 -.412E+01 -.168E-03 0.375E-03 -.598E-03
0.190E+02 0.379E+03 0.105E+02 -.203E+02 -.385E+03 -.112E+02 0.133E+01 0.582E+01 0.730E+00 -.847E-04 0.113E-02 -.833E-05
0.205E+02 -.141E+03 -.179E+02 -.238E+02 0.149E+03 0.198E+02 0.336E+01 -.913E+01 -.194E+01 -.293E-03 0.633E-03 0.252E-03
-.286E+01 -.168E+03 0.152E+02 0.556E+01 0.177E+03 -.166E+02 -.270E+01 -.945E+01 0.130E+01 -.623E-04 0.878E-03 -.179E-04
-.111E+02 0.386E+03 -.111E+02 0.127E+02 -.391E+03 0.118E+02 -.155E+01 0.542E+01 -.720E+00 -.484E-04 0.111E-02 -.583E-04
-.161E+02 0.132E+04 -.172E+02 0.275E+02 -.134E+04 0.284E+02 -.115E+02 0.218E+02 -.112E+02 -.152E-04 -.790E-03 0.783E-04
-.656E+02 -.996E+03 -.483E+02 0.552E+02 0.101E+04 0.760E+02 0.517E+01 -.451E+01 -.238E+02 -.170E-02 0.332E-02 0.227E-02
0.128E+03 -.113E+04 -.375E+01 -.138E+03 0.115E+04 0.120E+02 0.106E+02 -.211E+02 -.894E+01 0.110E-03 0.923E-03 0.714E-04
0.183E+02 0.132E+04 0.175E+02 -.299E+02 -.134E+04 -.289E+02 0.116E+02 0.217E+02 0.114E+02 -.517E-04 -.818E-03 -.546E-04
-.218E+02 -.626E+03 0.205E+02 0.141E+02 0.618E+03 -.266E+02 0.829E+01 0.653E+01 0.622E+01 0.352E-03 0.394E-03 0.296E-03
0.232E+02 0.841E+03 -.232E+02 -.280E+02 -.831E+03 0.280E+02 0.474E+01 -.104E+02 -.485E+01 -.331E-04 0.654E-03 0.593E-04
-.261E+02 0.846E+03 0.234E+02 0.310E+02 -.836E+03 -.284E+02 -.493E+01 -.102E+02 0.493E+01 0.111E-03 0.629E-03 -.514E-04
-.231E+02 -.641E+03 -.251E+02 0.296E+02 0.633E+03 0.320E+02 -.652E+01 0.809E+01 -.694E+01 0.311E-04 0.463E-03 -.464E-04
0.624E+01 0.394E+03 0.150E+02 -.802E+01 -.401E+03 -.175E+02 0.180E+01 0.757E+01 0.249E+01 0.124E-03 0.105E-02 0.229E-04
0.157E+02 -.167E+03 -.177E+02 -.180E+02 0.171E+03 0.218E+02 0.225E+01 -.400E+01 -.405E+01 0.378E-04 0.818E-03 0.286E-04
-.300E+02 -.145E+03 0.186E+02 0.331E+02 0.148E+03 -.233E+02 -.315E+01 -.319E+01 0.473E+01 0.197E-03 0.649E-03 -.174E-03
-.140E+02 0.390E+03 -.145E+02 0.156E+02 -.398E+03 0.170E+02 -.157E+01 0.766E+01 -.248E+01 0.339E-04 0.108E-02 -.137E-04
-.178E+02 0.132E+04 -.168E+02 0.286E+02 -.134E+04 0.277E+02 -.108E+02 0.220E+02 -.110E+02 0.157E-03 -.948E-03 0.602E-04
0.233E+02 -.123E+04 0.122E+02 -.110E+02 0.126E+04 -.242E+02 -.125E+02 -.241E+02 0.122E+02 0.119E-03 0.629E-03 -.394E-04
-.949E+02 -.121E+04 -.432E+01 0.811E+02 0.123E+04 0.194E+02 0.143E+02 -.207E+02 -.157E+02 0.486E-04 0.109E-02 -.198E-03
0.157E+02 0.132E+04 0.165E+02 -.264E+02 -.134E+04 -.273E+02 0.107E+02 0.221E+02 0.107E+02 -.891E-04 -.934E-03 -.852E-04
-.179E+02 -.126E+04 -.540E+02 0.187E+02 0.125E+04 0.870E+02 0.158E+01 0.122E+02 -.345E+02 0.477E-03 0.113E-02 0.776E-03
0.675E+02 -.148E+04 0.296E+02 -.640E+02 0.150E+04 -.439E+02 -.730E+01 -.200E+02 0.142E+02 0.104E-02 0.214E-02 -.411E-03
-.179E+02 -.218E+03 0.238E+02 0.177E+02 0.219E+03 -.237E+02 0.103E+01 -.338E+01 0.152E+01 -.976E-04 0.237E-03 0.137E-03
-.805E+02 -.221E+03 0.265E+02 0.825E+02 0.221E+03 -.277E+02 -.442E+01 -.679E+00 0.353E+01 -.296E-03 0.181E-03 0.173E-03
0.699E+02 -.243E+03 0.205E+02 -.731E+02 0.245E+03 -.224E+02 0.472E+01 -.326E+01 0.339E+01 0.339E-03 0.565E-04 0.156E-03
-----------------------------------------------------------------------------------------------
-.269E+02 0.307E+02 0.657E+02 0.568E-13 -.966E-12 0.213E-13 0.268E+02 -.307E+02 -.657E+02 0.419E-03 0.242E-01 0.259E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.93683 9.41648 1.42944 0.126123 -0.016869 -0.220801
1.74877 4.93419 3.42714 -0.030396 0.196240 -0.013550
8.03467 6.62709 1.33270 0.057604 0.273121 -0.049066
1.75114 7.79277 3.42032 -0.069962 0.267215 -0.115861
8.01400 4.03384 1.34498 0.011883 0.139925 -0.007050
1.62444 10.47874 3.59317 -0.107448 0.674781 -0.900309
3.89135 9.35872 1.27414 4.724850 -7.145269 -4.722679
5.92362 4.87978 3.42781 -0.001113 0.252217 0.004932
3.80603 6.61149 1.34523 -0.019066 0.208411 0.051201
5.92372 7.70453 3.42507 0.010441 0.152135 -0.032352
3.83090 4.02506 1.33502 0.004406 0.154673 -0.008417
5.90683 10.26856 3.43710 0.473672 -0.132505 -0.326265
0.88724 9.26744 2.62223 0.325329 0.479213 0.155744
2.97851 5.18278 2.18599 -0.017117 -0.108613 0.011906
0.51778 5.18550 0.48862 0.024014 -0.097693 -0.015086
2.60218 9.24776 0.03715 -0.222832 -0.012891 -0.617314
0.92181 6.47904 2.60482 -0.012880 -0.213058 0.017821
2.98807 7.90803 2.13429 0.072899 -0.576822 -0.067177
0.50901 7.91195 0.53794 0.001104 -0.134045 -0.077749
2.57486 6.47343 0.06288 0.035445 -0.200660 0.047668
0.81771 3.65410 2.48795 -0.040179 -0.103763 -0.038623
3.18306 10.39500 2.00081 -5.212329 9.002840 3.966579
0.40715 10.62667 0.54370 0.655584 0.573454 -0.728961
2.68099 3.64764 0.19052 0.037430 -0.089628 0.036370
5.08979 9.12012 2.56199 0.572351 -0.824705 0.074117
7.15476 5.16861 2.20613 -0.023495 -0.081567 0.022148
4.68958 5.16365 0.47569 0.003192 -0.087789 -0.012553
6.72803 9.10753 0.14349 0.020513 0.168798 -0.017132
5.09362 6.44491 2.58701 0.017044 -0.150233 -0.003613
7.21203 7.89718 2.19348 -0.060977 -0.167896 0.044231
4.63445 7.87677 0.48778 -0.055176 0.038457 0.077815
6.75068 6.44254 0.09614 -0.049485 -0.052964 -0.059003
4.97284 3.62573 2.48310 -0.035743 -0.092091 -0.036071
7.03410 10.70897 2.32706 -0.138385 0.030512 0.140192
4.79549 10.71793 0.35530 0.405792 0.533623 -0.581081
6.87083 3.62874 0.19950 0.035207 -0.097297 0.029528
2.29397 12.37526 0.47985 2.415100 2.117016 -1.385959
2.09817 12.03266 2.65221 -3.780941 -0.738715 -0.090665
2.85366 11.36938 1.49197 0.824026 -2.705417 1.627674
3.12653 12.52199 3.97014 -2.428225 -0.363945 2.305125
1.56057 12.88171 4.11923 1.451743 -1.068200 1.514287
-----------------------------------------------------------------------------------
total drift: -0.052964 0.053770 -0.012932
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -287.6192636461 eV
energy without entropy= -287.6233833789 energy(sigma->0) = -287.62063689
d Force = 0.4072099E+02[ 0.381E+01, 0.776E+02] d Energy = 0.3100041E+02 0.972E+01
d Force =-0.1559849E+03[-0.258E+03,-0.541E+02] d Ewald =-0.1625899E+03 0.660E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1502738E+00 (-0.4145577E+01)
number of electron 208.0000203 magnetization
augmentation part 15.8519797 magnetization
free energy = -0.287769530228E+03 energy without entropy= -0.287773754348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.7123762E-01 (-0.9084331E-01)
number of electron 208.0000203 magnetization
augmentation part 15.8570882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
1.0203
free energy = -0.287840767851E+03 energy without entropy= -0.287845048745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7878411E-02 (-0.2613905E-02)
number of electron 208.0000203 magnetization
augmentation part 15.8479864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.0652 1.4739
free energy = -0.287832889440E+03 energy without entropy= -0.287837723716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1784568E-02 (-0.9607765E-03)
number of electron 208.0000203 magnetization
augmentation part 15.8486635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
2.1430 0.9475 0.9475
free energy = -0.287831104872E+03 energy without entropy= -0.287836294048E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3573151E-04 (-0.1963621E-03)
number of electron 208.0000203 magnetization
augmentation part 15.8478310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
2.1989 1.1299 1.1299 0.8765
free energy = -0.287831140604E+03 energy without entropy= -0.287836911716E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.4162391E-04 (-0.5554384E-04)
number of electron 208.0000203 magnetization
augmentation part 15.8481125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
2.4478 1.2929 1.2929 0.8785 0.8785
free energy = -0.287831098980E+03 energy without entropy= -0.287837327024E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.4852504E-04 (-0.3632783E-05)
number of electron 208.0000203 magnetization
augmentation part 15.8480708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
2.5269 1.6195 1.2649 0.9867 0.9819 0.9819
free energy = -0.287831050455E+03 energy without entropy= -0.287837582273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.2958580E-04 (-0.3293303E-05)
number of electron 208.0000203 magnetization
augmentation part 15.8480130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3945
2.7418 1.8632 1.1928 0.9717 0.9717 1.0103 1.0103
free energy = -0.287831020869E+03 energy without entropy= -0.287837970387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.2192024E-04 (-0.2644071E-05)
number of electron 208.0000203 magnetization
augmentation part 15.8480798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
2.8482 1.8922 1.3301 1.3301 1.0226 1.0226 0.9042 0.9042
free energy = -0.287830998949E+03 energy without entropy= -0.287838507043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2745222E-04 (-0.3675836E-05)
number of electron 208.0000203 magnetization
augmentation part 15.8480797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6855
4.7593 2.3038 1.5160 1.5160 1.0714 1.0714 1.0030 0.9642 0.9642
free energy = -0.287830971497E+03 energy without entropy= -0.287839330122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4975941E-04 (-0.9169673E-05)
number of electron 208.0000203 magnetization
augmentation part 15.8480450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.3048
10.3824 2.3924 2.3924 1.7807 1.0359 1.0359 1.2288 0.9687 0.9151 0.9151
free energy = -0.287830921737E+03 energy without entropy= -0.287840431007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1441707E-05 (-0.2845585E-04)
number of electron 208.0000203 magnetization
augmentation part 15.8477106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1012
10.1283 2.2117 2.2117 2.1417 1.0463 1.0463 1.0727 0.9272 0.8762 0.8762
0.5749
free energy = -0.287830923179E+03 energy without entropy= -0.287841077233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1463786E-04 (-0.2069556E-04)
number of electron 208.0000203 magnetization
augmentation part 15.8478914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9550
10.4497 2.2101 2.2101 2.1942 1.0419 1.0419 1.0582 0.9560 0.8831 0.8831
0.4508 0.0805
free energy = -0.287830937817E+03 energy without entropy= -0.287840912574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1109835E-05 (-0.1293076E-05)
number of electron 208.0000203 magnetization
augmentation part 15.8478914 magnetization
free energy = -0.287830938927E+03 energy without entropy= -0.287840933414E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -88.8950 2 -89.4905 3 -88.9827 4 -88.8827 5 -89.0038
6 -89.4154 7 -88.3697 8 -89.5214 9 -89.0034 10 -88.8411
11 -89.0210 12 -88.3290 13 -74.5964 14 -75.0091 15 -74.9721
16 -74.6368 17 -74.0938 18 -73.9640 19 -73.9097 20 -74.1046
21 -73.7136 22 -73.6747 23 -73.4637 24 -73.7161 25 -74.4432
26 -74.8756 27 -74.8930 28 -74.5352 29 -74.1073 30 -74.3140
31 -74.3692 32 -74.1200 33 -73.7772 34 -73.5062 35 -73.4824
36 -73.7748 37 -75.2303 38 -78.2011 39 -36.7810 40 -37.9941
41 -38.5656
E-fermi : 0.6496 XC(G=0): -6.8691 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8762 2.00000
2 -21.3688 2.00000
3 -20.7213 2.00000
4 -20.4054 2.00000
5 -20.1420 2.00000
6 -19.6680 2.00000
7 -19.5549 2.00000
8 -19.2027 2.00000
9 -19.0027 2.00000
10 -18.6177 2.00000
11 -18.5286 2.00000
12 -18.3404 2.00000
13 -18.1782 2.00000
14 -17.9005 2.00000
15 -17.7007 2.00000
16 -17.5919 2.00000
17 -17.5070 2.00000
18 -17.4791 2.00000
19 -17.3692 2.00000
20 -17.3364 2.00000
21 -17.3164 2.00000
22 -17.2646 2.00000
23 -17.2402 2.00000
24 -17.1347 2.00000
25 -17.0019 2.00000
26 -16.9477 2.00000
27 -10.3418 2.00000
28 -9.8647 2.00000
29 -8.6255 2.00000
30 -8.5961 2.00000
31 -8.4938 2.00000
32 -8.2546 2.00000
33 -8.1142 2.00000
34 -7.7194 2.00000
35 -7.6416 2.00000
36 -7.5605 2.00000
37 -7.1416 2.00000
38 -6.9273 2.00000
39 -6.8195 2.00000
40 -6.7127 2.00000
41 -6.1006 2.00000
42 -5.9827 2.00000
43 -5.7740 2.00000
44 -5.7200 2.00000
45 -5.5915 2.00000
46 -5.5395 2.00000
47 -5.5113 2.00000
48 -5.4827 2.00000
49 -5.3773 2.00000
50 -5.2391 2.00000
51 -5.2185 2.00000
52 -5.1443 2.00000
53 -5.0205 2.00000
54 -4.8942 2.00000
55 -4.8707 2.00000
56 -4.8546 2.00000
57 -4.7016 2.00000
58 -4.5241 2.00000
59 -4.4244 2.00000
60 -4.2797 2.00000
61 -4.1554 2.00000
62 -4.1054 2.00000
63 -3.9437 2.00000
64 -3.9162 2.00000
65 -3.6754 2.00000
66 -3.5983 2.00000
67 -3.5217 2.00000
68 -3.4799 2.00000
69 -3.4431 2.00000
70 -3.1966 2.00000
71 -3.0936 2.00000
72 -2.9853 2.00000
73 -2.9146 2.00000
74 -2.8669 2.00000
75 -2.7868 2.00000
76 -2.4071 2.00000
77 -2.1265 2.00000
78 -2.1098 2.00000
79 -2.0697 2.00000
80 -2.0449 2.00000
81 -1.8761 2.00000
82 -1.7788 2.00000
83 -1.7053 2.00000
84 -1.5622 2.00000
85 -1.5175 2.00000
86 -1.4245 2.00000
87 -1.2756 2.00000
88 -1.2195 2.00000
89 -1.0840 2.00000
90 -1.0216 2.00000
91 -0.9510 2.00000
92 -0.7223 2.00000
93 -0.6425 2.00000
94 -0.6077 2.00000
95 -0.5317 2.00000
96 -0.4947 2.00000
97 -0.4488 2.00000
98 -0.3609 2.00000
99 -0.2755 2.00000
100 -0.2153 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37632.39776-44816.31157 38523.91735 -110.00335 15.04069 -44.04359
Hartree 41060.47628-38990.46224 41808.28533 -59.54536 19.40329 -23.65271
E(xc) -976.61531 -975.88367 -975.98609 -0.10470 -0.31714 0.10671
Local -81744.71467 80841.65922-83393.32131 159.85083 -48.18185 63.77346
n-local -307.01952 -308.02285 -309.60851 -3.14901 1.63600 -0.82278
augment 133.61505 129.06659 134.94508 0.28201 1.56128 0.06455
Kinetic 3948.43301 3873.02675 3972.36473 5.52506 23.01350 -6.45702
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1475482 -10.6479100 -3.1235844 -7.1445328 12.1557785 -11.0313895
in kB -43.8100132 -27.2041854 -7.9803989 -18.2534596 31.0566159 -28.1839313
external PRESSURE = -26.3315325 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.336E+02 -.488E+03 -.532E+01 -.317E+02 0.492E+03 0.444E+01 -.180E+01 -.386E+01 0.691E+00 0.152E-02 0.405E-02 -.260E-03
0.992E+00 0.634E+03 0.969E-01 -.109E+01 -.634E+03 -.289E-02 0.841E-01 0.746E-01 -.105E+00 0.310E-03 -.148E-02 0.552E-04
0.699E+01 0.228E+03 0.347E+00 -.554E+01 -.221E+03 -.872E+00 -.141E+01 -.714E+01 0.486E+00 -.298E-03 0.868E-03 -.173E-03
0.843E+01 -.817E+02 0.731E+00 -.828E+01 0.770E+02 -.630E+00 -.142E+00 0.491E+01 -.205E+00 0.901E-03 0.489E-02 0.538E-04
-.677E-01 0.876E+03 0.106E+01 -.112E-01 -.865E+03 -.663E+00 0.869E-01 -.105E+02 -.399E+00 -.152E-03 -.177E-02 0.341E-05
0.314E+02 -.692E+03 0.115E+02 -.379E+02 0.682E+03 -.602E+01 0.689E+01 0.116E+02 -.644E+01 0.300E-02 0.442E-02 -.285E-03
-.638E+02 -.423E+03 0.335E+02 0.576E+02 0.432E+03 -.275E+02 0.924E+01 -.134E+02 -.905E+01 -.236E-02 0.600E-02 0.864E-03
-.728E+00 0.642E+03 0.470E+00 0.837E+00 -.643E+03 -.446E+00 -.120E+00 0.770E+00 -.221E-01 -.214E-03 -.112E-02 0.195E-04
-.605E+01 0.238E+03 -.102E+01 0.475E+01 -.231E+03 0.145E+01 0.128E+01 -.683E+01 -.383E+00 0.148E-03 0.139E-02 0.323E-04
-.640E+01 -.704E+02 0.124E+01 0.646E+01 0.652E+02 -.140E+01 -.910E-01 0.540E+01 0.123E+00 -.624E-03 0.314E-02 0.134E-03
0.391E-01 0.878E+03 -.141E+01 0.675E-01 -.867E+03 0.960E+00 -.104E+00 -.105E+02 0.445E+00 0.110E-03 -.160E-02 -.261E-04
-.245E+02 -.780E+03 0.612E+00 0.236E+02 0.772E+03 -.316E+00 0.121E+01 0.755E+01 -.579E+00 -.162E-02 0.342E-04 0.169E-03
0.587E+02 -.640E+03 0.219E+02 -.604E+02 0.633E+03 -.282E+02 0.184E+01 0.693E+01 0.632E+01 0.288E-02 0.745E-02 -.480E-03
0.244E+02 0.844E+03 -.246E+02 -.300E+02 -.836E+03 0.302E+02 0.556E+01 -.808E+01 -.557E+01 -.329E-05 -.918E-03 0.654E-03
-.214E+02 0.840E+03 0.242E+02 0.266E+02 -.832E+03 -.297E+02 -.520E+01 -.855E+01 0.542E+01 0.386E-03 -.115E-02 -.385E-03
-.238E+02 -.604E+03 -.548E+01 0.318E+02 0.597E+03 0.870E+01 -.822E+01 0.702E+01 -.374E+01 0.496E-04 0.894E-02 -.398E-04
0.188E+02 0.379E+03 0.106E+02 -.201E+02 -.385E+03 -.113E+02 0.129E+01 0.584E+01 0.728E+00 0.282E-04 0.196E-02 -.328E-03
0.197E+02 -.142E+03 -.177E+02 -.230E+02 0.151E+03 0.196E+02 0.337E+01 -.901E+01 -.202E+01 -.370E-03 0.748E-02 0.600E-03
-.261E+01 -.167E+03 0.148E+02 0.528E+01 0.176E+03 -.162E+02 -.268E+01 -.950E+01 0.128E+01 0.143E-02 0.551E-02 -.315E-03
-.112E+02 0.386E+03 -.109E+02 0.128E+02 -.391E+03 0.116E+02 -.154E+01 0.535E+01 -.655E+00 0.741E-03 0.214E-02 0.150E-04
-.161E+02 0.132E+04 -.172E+02 0.275E+02 -.134E+04 0.284E+02 -.115E+02 0.218E+02 -.112E+02 0.351E-03 -.161E-02 0.302E-03
-.787E+02 -.986E+03 -.386E+02 0.711E+02 0.996E+03 0.648E+02 0.487E+01 -.448E+01 -.244E+02 -.911E-03 0.921E-03 0.219E-03
0.130E+03 -.113E+04 -.489E+01 -.140E+03 0.115E+04 0.131E+02 0.102E+02 -.217E+02 -.892E+01 0.556E-02 0.112E-02 0.853E-03
0.183E+02 0.132E+04 0.176E+02 -.299E+02 -.134E+04 -.290E+02 0.116E+02 0.217E+02 0.114E+02 -.982E-04 -.135E-02 -.376E-03
-.205E+02 -.626E+03 0.211E+02 0.130E+02 0.619E+03 -.270E+02 0.808E+01 0.650E+01 0.599E+01 -.307E-02 0.683E-02 0.474E-03
0.232E+02 0.841E+03 -.231E+02 -.279E+02 -.831E+03 0.279E+02 0.473E+01 -.104E+02 -.484E+01 -.109E-02 -.992E-03 0.429E-03
-.261E+02 0.846E+03 0.234E+02 0.310E+02 -.836E+03 -.284E+02 -.493E+01 -.101E+02 0.494E+01 0.687E-03 -.782E-03 -.842E-03
-.226E+02 -.640E+03 -.254E+02 0.292E+02 0.632E+03 0.325E+02 -.653E+01 0.800E+01 -.709E+01 -.934E-03 0.545E-02 -.678E-03
0.639E+01 0.394E+03 0.150E+02 -.818E+01 -.401E+03 -.174E+02 0.181E+01 0.754E+01 0.247E+01 -.215E-03 0.151E-02 0.305E-03
0.159E+02 -.166E+03 -.175E+02 -.182E+02 0.170E+03 0.215E+02 0.226E+01 -.410E+01 -.398E+01 -.635E-03 0.409E-02 0.559E-03
-.299E+02 -.145E+03 0.185E+02 0.331E+02 0.148E+03 -.232E+02 -.318E+01 -.318E+01 0.477E+01 -.360E-03 0.533E-02 -.844E-03
-.140E+02 0.390E+03 -.146E+02 0.155E+02 -.398E+03 0.171E+02 -.156E+01 0.768E+01 -.251E+01 -.476E-03 0.116E-02 0.126E-03
-.178E+02 0.132E+04 -.168E+02 0.286E+02 -.134E+04 0.277E+02 -.108E+02 0.220E+02 -.110E+02 0.335E-03 -.122E-02 0.464E-03
0.232E+02 -.123E+04 0.125E+02 -.108E+02 0.126E+04 -.247E+02 -.125E+02 -.242E+02 0.124E+02 0.135E-02 -.167E-02 -.242E-03
-.964E+02 -.121E+04 -.619E+01 0.826E+02 0.123E+04 0.210E+02 0.143E+02 -.210E+02 -.153E+02 -.536E-02 -.598E-03 0.142E-03
0.157E+02 0.132E+04 0.165E+02 -.264E+02 -.134E+04 -.272E+02 0.107E+02 0.221E+02 0.107E+02 -.581E-03 -.126E-02 -.346E-03
-.139E+02 -.127E+04 -.673E+02 0.144E+02 0.126E+04 0.998E+02 0.178E+01 0.142E+02 -.321E+02 0.545E-03 -.952E-02 0.803E-04
0.680E+02 -.150E+04 0.425E+02 -.636E+02 0.151E+04 -.564E+02 -.897E+01 -.192E+02 0.128E+02 0.497E-02 -.717E-02 0.350E-02
-.171E+02 -.221E+03 0.278E+02 0.167E+02 0.222E+03 -.281E+02 0.115E+01 -.381E+01 0.188E+01 -.106E-02 -.256E-03 0.846E-03
-.830E+02 -.223E+03 0.244E+02 0.851E+02 0.224E+03 -.258E+02 -.468E+01 -.801E+00 0.351E+01 -.420E-02 -.266E-02 0.144E-02
0.714E+02 -.246E+03 0.186E+02 -.746E+02 0.248E+03 -.204E+02 0.484E+01 -.344E+01 0.320E+01 0.386E-02 -.448E-02 0.125E-02
-----------------------------------------------------------------------------------------------
-.213E+02 0.268E+02 0.610E+02 0.313E-12 0.625E-12 -.711E-14 0.213E+02 -.268E+02 -.611E+02 0.452E-02 0.431E-01 0.796E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.93839 9.41791 1.42929 0.085671 0.020975 -0.190908
1.74852 4.93375 3.42715 -0.014624 0.208606 -0.010922
8.03489 6.62727 1.33258 0.041114 0.270738 -0.038715
1.74955 7.79413 3.42066 0.008723 0.265773 -0.103513
8.01405 4.03354 1.34496 0.008986 0.147559 -0.005555
1.61812 10.46948 3.59507 0.377571 1.321048 -0.964860
3.89243 9.35663 1.27172 3.049545 -4.595386 -3.013374
5.92381 4.87928 3.42787 -0.009300 0.258505 0.002389
3.80617 6.61069 1.34497 -0.020459 0.251596 0.051085
5.92469 7.70393 3.42537 -0.031851 0.212884 -0.039810
3.83091 4.02471 1.33500 0.004029 0.165472 -0.007395
5.90910 10.26920 3.43743 0.279427 -0.097219 -0.282711
0.88977 9.27013 2.62463 0.144789 0.214957 0.044586
2.97855 5.18308 2.18600 -0.017156 -0.115401 0.010797
0.51784 5.18553 0.48857 0.018923 -0.098335 -0.011416
2.60381 9.24865 0.03863 -0.226461 -0.134165 -0.517936
0.92205 6.47899 2.60487 -0.019603 -0.201679 0.013486
2.98862 7.90958 2.13406 0.051295 -0.554291 -0.052209
0.50899 7.91140 0.53800 -0.004909 -0.132759 -0.063510
2.57507 6.47363 0.06291 0.020817 -0.203779 0.037795
0.81766 3.65439 2.48788 -0.036805 -0.102672 -0.034688
3.15897 10.43404 2.02079 -2.696477 5.098247 1.798513
0.40575 10.62457 0.54579 0.556344 0.504430 -0.687199
2.68112 3.64792 0.19063 0.031872 -0.090941 0.032057
5.08764 9.12132 2.56078 0.542109 -0.766571 0.092331
7.15466 5.16870 2.20621 -0.016773 -0.086747 0.016514
4.68960 5.16384 0.47566 0.002634 -0.096068 -0.010108
6.72711 9.10727 0.14300 0.049763 0.111144 0.000168
5.09345 6.44527 2.58696 0.021556 -0.163360 -0.000941
7.21154 7.89704 2.19363 -0.037620 -0.167470 0.030760
4.63437 7.87704 0.48788 -0.041079 -0.009976 0.063632
6.75048 6.44260 0.09606 -0.034265 -0.069287 -0.046865
4.97273 3.62603 2.48299 -0.031178 -0.093135 -0.031573
7.03291 10.70864 2.32758 -0.084430 0.024966 0.108858
4.79399 10.71653 0.35659 0.420131 0.450342 -0.526019
6.87086 3.62904 0.19957 0.033447 -0.097390 0.027077
2.29106 12.35708 0.43971 2.312544 2.356217 0.375984
2.12995 12.01024 2.67519 -4.530602 -0.051491 -1.158096
2.85305 11.37084 1.49287 0.721877 -2.426357 1.563474
3.13461 12.52340 3.96410 -2.503750 -0.411468 2.134119
1.55296 12.88700 4.11545 1.574175 -1.117511 1.394697
-----------------------------------------------------------------------------------
total drift: -0.048658 0.032527 -0.022813
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -287.8309389266 eV
energy without entropy= -287.8409334141 energy(sigma->0) = -287.83427042
d Force = 0.2105468E+00[ 0.209E-02, 0.419E+00] d Energy = 0.2116753E+00-0.113E-02
d Force =-0.2943025E+02[-0.305E+02,-0.284E+02] d Ewald =-0.2942959E+02-0.661E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5607277E+01 (-0.1100182E+03)
number of electron 208.0000012 magnetization
augmentation part 15.8104424 magnetization
free energy = -0.282223661287E+03 energy without entropy= -0.282231513263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.7127394E+01 (-0.7920646E+01)
number of electron 208.0000011 magnetization
augmentation part 16.0754701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
0.6380
free energy = -0.289351055478E+03 energy without entropy= -0.289359810306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4194625E+00 (-0.1600590E+00)
number of electron 208.0000009 magnetization
augmentation part 15.9670316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
1.1742 1.1742
free energy = -0.288931592993E+03 energy without entropy= -0.288940259177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1484434E+00 (-0.1748388E+00)
number of electron 208.0000007 magnetization
augmentation part 15.8409783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
1.6933 0.8000 0.8000
free energy = -0.288783149555E+03 energy without entropy= -0.288792706722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2007533E-01 (-0.1887475E-01)
number of electron 208.0000007 magnetization
augmentation part 15.8518404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.2096 0.9589 0.9589 0.8777
free energy = -0.288763074223E+03 energy without entropy= -0.288773096762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1321785E-01 (-0.9621466E-02)
number of electron 208.0000007 magnetization
augmentation part 15.8583305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2480
2.3715 0.9955 0.9955 0.9389 0.9389
free energy = -0.288749856371E+03 energy without entropy= -0.288760071386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.2376322E-03 (-0.9151713E-03)
number of electron 208.0000007 magnetization
augmentation part 15.8678836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.4552 0.9620 0.9620 1.2547 1.0170 0.7751
free energy = -0.288750094003E+03 energy without entropy= -0.288760570824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.7859018E-04 (-0.1176642E-03)
number of electron 208.0000007 magnetization
augmentation part 15.8688357 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2423
2.4100 1.4755 0.9960 0.9960 0.9415 0.9386 0.9386
free energy = -0.288750172593E+03 energy without entropy= -0.288760804370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3653325E-03 (-0.6240764E-04)
number of electron 208.0000007 magnetization
augmentation part 15.8672929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.7090 2.0606 1.0088 1.0088 0.9922 0.9922 1.0334 0.8529
free energy = -0.288750537926E+03 energy without entropy= -0.288761229488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5308976E-03 (-0.3027100E-04)
number of electron 208.0000007 magnetization
augmentation part 15.8667898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3541
2.8576 2.2358 0.9863 0.9863 1.1895 1.1895 0.8209 0.9603 0.9603
free energy = -0.288751068823E+03 energy without entropy= -0.288761888916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.3103828E-03 (-0.2728374E-04)
number of electron 208.0000007 magnetization
augmentation part 15.8670268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
2.9223 2.3949 1.3097 1.3097 0.9949 0.9949 0.9612 0.9612 0.7995 0.6975
free energy = -0.288751379206E+03 energy without entropy= -0.288762303097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.2358329E-03 (-0.7619868E-05)
number of electron 208.0000007 magnetization
augmentation part 15.8672422 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
3.8633 2.6512 1.7184 1.3638 1.0662 1.0662 0.9972 0.9972 0.9066 0.9066
0.8174
free energy = -0.288751615039E+03 energy without entropy= -0.288762588694E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.1736089E-03 (-0.3849537E-05)
number of electron 208.0000007 magnetization
augmentation part 15.8672195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
5.0875 2.6816 2.1400 1.0248 1.0248 1.0798 1.0798 1.1258 1.0248 1.0248
0.8442 0.8442
free energy = -0.288751788648E+03 energy without entropy= -0.288762793224E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.7399525E-04 (-0.2631656E-05)
number of electron 208.0000007 magnetization
augmentation part 15.8671664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
5.0406 2.7231 2.1152 1.0301 1.0301 1.0649 1.0649 1.0861 1.0861 1.0589
0.8132 0.8132 0.4492
free energy = -0.288751862643E+03 energy without entropy= -0.288762875541E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2366740E-04 (-0.1739899E-06)
number of electron 208.0000007 magnetization
augmentation part 15.8671497 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6823
5.9792 2.9405 2.6834 1.7846 1.4321 1.1062 1.1062 0.9947 0.9947 0.9515
0.9515 0.8671 0.8806 0.8806
free energy = -0.288751886311E+03 energy without entropy= -0.288762895456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4074906E-04 (-0.5545169E-06)
number of electron 208.0000007 magnetization
augmentation part 15.8671750 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7017
6.4250 3.5565 2.5605 2.0075 1.3621 1.0762 1.0762 0.9787 0.9787 0.9824
0.9824 0.9182 0.9182 0.8515 0.8515
free energy = -0.288751927060E+03 energy without entropy= -0.288762926563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7294040E-05 (-0.1677450E-06)
number of electron 208.0000007 magnetization
augmentation part 15.8671750 magnetization
free energy = -0.288751934354E+03 energy without entropy= -0.288762933918E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.1726 2 -89.7346 3 -89.3356 4 -89.2290 5 -89.1241
6 -89.3545 7 -89.6204 8 -89.8330 9 -89.8068 10 -89.6517
11 -89.1977 12 -88.7012 13 -74.4037 14 -75.3115 15 -75.2148
16 -74.7897 17 -74.4396 18 -74.7913 19 -74.2263 20 -74.6240
21 -73.7929 22 -73.7137 23 -73.2440 24 -73.8289 25 -75.4341
26 -75.1387 27 -75.2984 28 -75.1711 29 -74.8056 30 -74.7747
31 -76.3867 32 -74.6305 33 -73.9118 34 -73.7218 35 -73.8560
36 -73.8727 37 -75.0112 38 -78.1600 39 -38.8712 40 -39.7439
41 -38.4996
E-fermi : 0.3162 XC(G=0): -6.8691 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.5877 2.00000
2 -22.3476 2.00000
3 -21.2997 2.00000
4 -20.9411 2.00000
5 -20.4721 2.00000
6 -20.3965 2.00000
7 -19.9268 2.00000
8 -19.9005 2.00000
9 -19.5877 2.00000
10 -19.1726 2.00000
11 -18.9218 2.00000
12 -18.8008 2.00000
13 -18.6211 2.00000
14 -18.4430 2.00000
15 -18.2831 2.00000
16 -18.0551 2.00000
17 -17.9020 2.00000
18 -17.8919 2.00000
19 -17.6836 2.00000
20 -17.5589 2.00000
21 -17.5331 2.00000
22 -17.4955 2.00000
23 -17.3743 2.00000
24 -17.3507 2.00000
25 -17.1192 2.00000
26 -16.9000 2.00000
27 -10.9139 2.00000
28 -10.4432 2.00000
29 -9.1871 2.00000
30 -8.9293 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.001 26.516 -0.011 0.000 -0.010 -0.021 0.000 -0.019
26.516 37.007 -0.016 0.000 -0.014 -0.029 0.000 -0.026
-0.011 -0.016 4.228 -0.000 0.000 7.885 -0.000 0.000
0.000 0.000 -0.000 4.227 0.001 -0.000 7.884 0.002
-0.010 -0.014 0.000 0.001 4.228 0.000 0.002 7.885
-0.021 -0.029 7.885 -0.000 0.000 14.716 -0.000 0.000
0.000 0.000 -0.000 7.884 0.002 -0.000 14.715 0.004
-0.019 -0.026 0.000 0.002 7.885 0.000 0.004 14.716
total augmentation occupancy for first ion, spin component: 1
8.776 -4.402 0.198 -0.089 0.088 -0.083 0.036 -0.045
-4.402 2.359 -0.059 0.066 -0.025 0.031 -0.024 0.018
0.198 -0.059 4.261 -0.267 0.356 -1.348 0.091 -0.129
-0.089 0.066 -0.267 4.334 0.454 0.091 -1.352 -0.182
0.088 -0.025 0.356 0.454 4.296 -0.129 -0.182 -1.340
-0.083 0.031 -1.348 0.091 -0.129 0.444 -0.032 0.047
0.036 -0.024 0.091 -1.352 -0.182 -0.032 0.439 0.068
-0.045 0.018 -0.129 -0.182 -1.340 0.047 0.068 0.435
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37264.60477-44419.04514 38129.81115 -86.43379 -43.50061 -61.50093
Hartree 40642.48739-38546.11687 41344.88358 -28.90361 -3.26712 -28.04379
E(xc) -976.77384 -976.17841 -976.20294 -0.13197 -0.31801 0.08688
Local -80960.49797 79998.40514-82524.51963 103.19736 28.29376 82.10725
n-local -312.13729 -311.36305 -313.35671 -2.29919 1.35771 -0.51090
augment 134.40734 129.42804 134.12720 0.70467 1.69285 0.02589
Kinetic 3957.59186 3880.48304 3959.95295 8.39407 19.75540 -6.20158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.0378856 -8.1074020 -9.0245539 -5.4724591 4.0139893 -14.0371957
in kB -35.8651830 -20.7134796 -23.0566971 -13.9815037 10.2552809 -35.8634205
external PRESSURE = -26.5451199 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.282E+02 -.491E+03 -.135E+01 -.254E+02 0.494E+03 0.143E+01 -.143E+01 -.274E+01 -.248E+00 -.188E-03 0.361E-03 0.745E-04
0.122E+01 0.631E+03 -.847E-01 -.157E+01 -.632E+03 0.477E-01 0.176E+00 -.151E+00 -.250E-01 0.161E-03 0.102E-02 -.379E-05
0.592E+01 0.225E+03 0.816E+00 -.403E+01 -.218E+03 -.130E+01 -.163E+01 -.786E+01 0.494E+00 -.840E-04 0.656E-03 0.559E-05
0.772E+01 -.862E+02 0.186E+01 -.841E+01 0.835E+02 -.125E+01 -.196E+00 0.359E+01 -.636E+00 0.549E-04 0.389E-03 0.287E-04
0.530E-01 0.872E+03 0.114E+01 -.469E-01 -.862E+03 -.745E+00 0.326E-01 -.105E+02 -.394E+00 -.161E-04 0.125E-02 -.111E-04
0.836E+01 -.688E+03 -.278E+01 -.161E+02 0.680E+03 0.598E+01 0.748E+01 0.788E+01 -.519E+01 0.218E-03 0.205E-03 -.215E-04
-.179E+02 -.461E+03 -.379E+01 0.168E+02 0.460E+03 0.311E+01 -.320E+01 0.809E+01 0.389E+01 0.196E-03 0.558E-03 -.351E-04
-.101E+01 0.640E+03 0.155E+00 0.144E+01 -.641E+03 -.150E+00 -.208E+00 0.644E+00 -.302E-01 -.140E-03 0.110E-02 -.334E-04
-.731E+01 0.236E+03 0.140E+01 0.395E+01 -.231E+03 0.615E+00 0.257E+01 -.747E+01 -.150E+01 0.210E-03 0.639E-03 -.967E-04
-.701E+01 -.698E+02 -.338E+01 0.891E+01 0.650E+02 0.120E+01 -.362E+00 0.415E+01 0.147E+01 -.233E-03 0.481E-03 0.111E-03
-.171E+00 0.875E+03 -.128E+01 0.644E-01 -.865E+03 0.947E+00 -.117E-02 -.105E+02 0.383E+00 -.644E-05 0.130E-02 0.441E-04
-.142E+02 -.774E+03 0.393E+01 0.141E+02 0.769E+03 -.323E+01 0.880E+00 0.628E+01 -.116E+01 -.207E-03 0.253E-03 0.666E-04
0.477E+02 -.637E+03 0.216E+02 -.484E+02 0.632E+03 -.254E+02 0.820E+00 0.439E+01 0.378E+01 0.118E-03 0.488E-03 -.699E-04
0.249E+02 0.842E+03 -.246E+02 -.307E+02 -.835E+03 0.301E+02 0.576E+01 -.750E+01 -.542E+01 0.203E-03 0.138E-02 0.190E-04
-.213E+02 0.837E+03 0.242E+02 0.265E+02 -.829E+03 -.295E+02 -.515E+01 -.815E+01 0.529E+01 0.931E-04 0.128E-02 -.175E-04
-.315E+02 -.621E+03 -.151E+02 0.359E+02 0.618E+03 0.199E+02 -.356E+01 0.213E+01 -.459E+01 0.729E-03 0.758E-03 0.157E-03
0.179E+02 0.375E+03 0.104E+02 -.196E+02 -.381E+03 -.109E+02 0.180E+01 0.572E+01 0.632E+00 0.156E-03 0.101E-02 0.220E-04
0.244E+02 -.159E+03 -.192E+02 -.304E+02 0.169E+03 0.228E+02 0.683E+01 -.103E+02 -.420E+01 0.465E-03 0.102E-02 0.351E-04
-.796E+01 -.172E+03 0.152E+02 0.114E+02 0.182E+03 -.171E+02 -.357E+01 -.102E+02 0.190E+01 0.577E-04 0.853E-03 -.349E-04
-.941E+01 0.381E+03 -.103E+02 0.991E+01 -.387E+03 0.111E+02 -.201E+00 0.597E+01 -.737E+00 0.380E-03 0.115E-02 -.398E-05
-.165E+02 0.132E+04 -.177E+02 0.281E+02 -.134E+04 0.291E+02 -.117E+02 0.224E+02 -.115E+02 0.174E-03 0.152E-02 0.315E-04
-.121E+03 -.958E+03 -.369E+02 0.129E+03 0.940E+03 0.614E+02 -.446E+01 0.106E+02 -.213E+02 0.120E-02 -.972E-03 -.116E-03
0.127E+03 -.111E+04 -.611E+01 -.138E+03 0.113E+04 0.149E+02 0.105E+02 -.205E+02 -.903E+01 -.358E-03 0.385E-03 0.367E-03
0.189E+02 0.132E+04 0.180E+02 -.308E+02 -.134E+04 -.296E+02 0.120E+02 0.225E+02 0.116E+02 0.106E-03 0.159E-02 -.144E-04
0.583E+01 -.634E+03 0.277E+02 -.149E+02 0.630E+03 -.337E+02 0.865E+01 0.289E+01 0.548E+01 -.383E-03 0.930E-03 -.559E-05
0.224E+02 0.839E+03 -.227E+02 -.268E+02 -.829E+03 0.275E+02 0.431E+01 -.996E+01 -.474E+01 -.226E-03 0.138E-02 0.989E-05
-.260E+02 0.844E+03 0.234E+02 0.308E+02 -.834E+03 -.283E+02 -.474E+01 -.892E+01 0.483E+01 -.832E-04 0.153E-02 0.764E-05
-.239E+02 -.644E+03 -.271E+02 0.315E+02 0.637E+03 0.336E+02 -.787E+01 0.671E+01 -.649E+01 -.626E-03 0.529E-03 -.606E-05
0.719E+01 0.394E+03 0.145E+02 -.855E+01 -.402E+03 -.169E+02 0.125E+01 0.883E+01 0.239E+01 -.200E-03 0.133E-02 -.860E-05
0.111E+02 -.167E+03 -.171E+02 -.128E+02 0.171E+03 0.216E+02 0.150E+01 -.451E+01 -.445E+01 -.438E-03 0.895E-03 0.108E-04
-.318E+02 -.137E+03 0.273E+02 0.404E+02 0.129E+03 -.381E+02 -.685E+01 0.539E+01 0.907E+01 0.277E-03 0.519E-03 -.273E-03
-.153E+02 0.387E+03 -.152E+02 0.176E+02 -.395E+03 0.174E+02 -.274E+01 0.817E+01 -.238E+01 -.391E-03 0.119E-02 0.319E-04
-.184E+02 0.132E+04 -.172E+02 0.294E+02 -.134E+04 0.284E+02 -.111E+02 0.228E+02 -.112E+02 -.141E-03 0.174E-02 0.744E-05
0.294E+02 -.122E+04 0.168E+02 -.156E+02 0.125E+04 -.290E+02 -.140E+02 -.257E+02 0.120E+02 -.223E-03 0.320E-03 -.185E-03
-.725E+02 -.120E+04 -.147E+02 0.559E+02 0.123E+04 0.317E+02 0.166E+02 -.244E+02 -.171E+02 -.369E-03 -.212E-04 0.240E-03
0.161E+02 0.132E+04 0.170E+02 -.270E+02 -.134E+04 -.280E+02 0.108E+02 0.228E+02 0.110E+02 -.126E-03 0.168E-02 -.181E-04
-.527E+02 -.125E+04 -.383E+02 0.503E+02 0.124E+04 0.892E+02 0.147E-01 0.522E+01 -.498E+02 -.926E-03 -.118E-02 -.769E-04
0.112E+03 -.148E+04 -.553E+01 -.111E+03 0.150E+04 -.143E+02 -.551E+01 -.227E+02 0.232E+02 0.612E-03 0.305E-03 0.206E-03
-.124E+02 -.234E+03 0.416E+02 0.882E+01 0.247E+03 -.498E+02 0.281E+01 -.890E+01 0.557E+01 0.116E-03 -.806E-05 -.113E-03
-.860E+02 -.207E+03 0.534E+02 0.971E+02 0.207E+03 -.643E+02 -.737E+01 0.774E-01 0.786E+01 0.186E-03 -.211E-03 -.246E-03
0.726E+02 -.234E+03 0.270E+02 -.787E+02 0.237E+03 -.305E+02 0.608E+01 -.260E+01 0.438E+01 -.184E-03 -.119E-03 -.103E-03
-----------------------------------------------------------------------------------------------
-.522E+01 0.162E+02 0.468E+02 -.711E-13 -.938E-12 -.131E-12 0.518E+01 -.161E+02 -.468E+02 0.160E-03 0.295E-01 -.188E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.93775 9.41493 1.42169 1.425576 1.062218 -0.162608
1.74858 4.94367 3.42666 -0.165400 -0.395880 -0.061303
8.03602 6.63812 1.33128 0.263439 -0.233370 0.006743
1.75422 7.80157 3.41541 -0.887518 0.880672 -0.018095
8.01428 4.04053 1.34478 0.039606 -0.394596 0.005868
1.65103 10.54988 3.54951 -0.239749 0.013406 -1.994813
4.01726 9.16978 1.15203 -4.330599 7.537530 3.212609
5.92290 4.89148 3.42780 0.222086 -0.543031 -0.024270
3.80495 6.62340 1.34782 -0.796070 -2.416504 0.508608
5.92072 7.71448 3.42288 1.540264 -0.696341 -0.701927
3.83107 4.03261 1.33475 -0.106998 -0.533248 0.047591
5.91465 10.26340 3.42469 0.790635 1.111334 -0.467740
0.88898 9.27186 2.61998 0.132817 0.031180 -0.038088
2.97773 5.17744 2.18642 0.028133 0.285743 0.027145
0.51847 5.18134 0.48824 0.045205 0.241072 -0.064061
2.58992 9.24062 0.01291 0.881229 -0.340291 0.169716
0.92058 6.47068 2.60530 0.162825 0.045373 0.100426
2.98930 7.88217 2.13250 0.755115 -0.037996 -0.561269
0.50883 7.90734 0.53519 -0.086619 -0.164140 -0.052733
2.57537 6.46453 0.06441 0.307554 0.299168 0.045756
0.81626 3.64931 2.48661 -0.019727 0.087567 -0.020657
3.11121 10.54196 2.04204 3.104879 -6.927841 3.244215
0.43283 10.65140 0.51134 0.153253 -0.001463 -0.237576
2.68210 3.64336 0.19168 0.067653 0.121053 0.032421
5.11616 9.08597 2.56794 -0.385143 -0.847905 -0.500826
7.15424 5.16482 2.20669 -0.137350 0.251087 0.075467
4.68964 5.15931 0.47531 0.084455 0.537172 -0.069485
6.73170 9.11263 0.14433 -0.337494 -0.365892 -0.031639
5.09482 6.43746 2.58704 -0.109260 0.469855 0.004927
7.21130 7.89039 2.19450 -0.208293 -0.124891 0.021173
4.63287 7.87588 0.49026 1.677225 -2.909183 -1.704054
6.74960 6.43954 0.09431 -0.418731 0.347084 -0.119636
4.97173 3.62132 2.48195 -0.024097 0.166844 -0.025012
7.03258 10.71059 2.33074 -0.074587 -0.282561 -0.272396
4.81566 10.73917 0.33107 -0.026129 -0.706851 -0.005623
6.87218 3.62415 0.20050 -0.025196 0.141819 0.002695
2.39582 12.50499 0.56410 -2.329135 0.530063 1.073436
1.85411 12.06877 2.56447 -3.917801 -0.424918 3.426128
2.88495 11.26524 1.55595 -0.740958 3.604074 -2.685228
3.00785 12.50235 4.06987 3.762993 0.391469 -3.006637
1.63950 12.82585 0.01030 -0.078089 0.191123 0.820751
-----------------------------------------------------------------------------------
total drift: -0.039000 0.061698 -0.032086
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -288.7519343537 eV
energy without entropy= -288.7629339179 energy(sigma->0) = -288.75560088
d Force = 0.1036275E+01[-0.385E+01, 0.592E+01] d Energy = 0.9209954E+00 0.115E+00
d Force = 0.3654233E+03[ 0.351E+03, 0.380E+03] d Ewald = 0.3646330E+03 0.790E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.920995 1 .order -1.036275 -5.921984 3.849435
(g-gl).g = 0.686E+01 g.g = 0.683E+01 gl.gl = 0.338E+02
g(Force) = 0.683E+01 g(Stress)= 0.000E+00 ortho =-0.321E-01
gamma = 0.20311
trial = 0.86843
opt step = 0.51143 (harmonic = 0.52631) maximal distance =0.08710451
next E = -289.551166 (d E = -1.72023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1965231E+00 (-0.1950835E+02)
number of electron 207.9999939 magnetization
augmentation part 15.8616189 magnetization
free energy = -0.288948450198E+03 energy without entropy= -0.288957234607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.6093968E+00 (-0.6795643E+00)
number of electron 207.9999939 magnetization
augmentation part 15.8873330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
0.7692
free energy = -0.289557847030E+03 energy without entropy= -0.289566401416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2939615E-01 (-0.1173062E-01)
number of electron 207.9999939 magnetization
augmentation part 15.8639152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
1.0968 1.4164
free energy = -0.289528450877E+03 energy without entropy= -0.289536855496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1499283E-01 (-0.6662605E-02)
number of electron 207.9999940 magnetization
augmentation part 15.8548418 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
1.9372 0.8998 0.8998
free energy = -0.289513458046E+03 energy without entropy= -0.289521869037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1176960E-02 (-0.1185958E-02)
number of electron 207.9999940 magnetization
augmentation part 15.8552070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
2.3729 1.0248 1.0248 0.8229
free energy = -0.289512281085E+03 energy without entropy= -0.289520482574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1574001E-03 (-0.5501020E-03)
number of electron 207.9999940 magnetization
augmentation part 15.8555743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3015
2.4059 1.0078 1.0078 1.0431 1.0431
free energy = -0.289512123685E+03 energy without entropy= -0.289520119402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1419796E-03 (-0.6736038E-04)
number of electron 207.9999940 magnetization
augmentation part 15.8565794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
2.3911 1.5559 1.0725 1.0725 1.0204 0.7861
free energy = -0.289511981706E+03 energy without entropy= -0.289519947344E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.6147387E-04 (-0.1713457E-04)
number of electron 207.9999940 magnetization
augmentation part 15.8567602 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.5488 2.1292 1.0364 1.0364 0.8837 0.9516 0.9516
free energy = -0.289511920232E+03 energy without entropy= -0.289519841484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.3858268E-05 (-0.7541238E-05)
number of electron 207.9999940 magnetization
augmentation part 15.8567602 magnetization
free energy = -0.289511924090E+03 energy without entropy= -0.289519777838E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.0607 2 -89.6378 3 -89.1903 4 -89.0943 5 -89.0784
6 -89.3869 7 -89.1330 8 -89.7091 9 -89.4795 10 -89.3230
11 -89.1309 12 -88.5615 13 -74.4783 14 -75.1914 15 -75.1150
16 -74.7437 17 -74.2941 18 -74.4721 19 -74.0880 20 -74.4129
21 -73.7633 22 -73.6965 23 -73.3347 24 -73.7871 25 -75.0468
26 -75.0323 27 -75.1353 28 -74.9087 29 -74.5219 30 -74.5847
31 -75.5390 32 -74.4206 33 -73.8611 34 -73.6426 35 -73.7153
36 -73.8358 37 -75.1172 38 -78.2297 39 -37.5990 40 -38.7921
41 -38.5509
E-fermi : 0.4224 XC(G=0): -6.9269 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.7338 2.00000
2 -21.8136 2.00000
3 -21.0508 2.00000
4 -20.6769 2.00000
5 -20.3201 2.00000
6 -20.0986 2.00000
7 -19.7713 2.00000
8 -19.5376 2.00000
9 -19.4509 2.00000
10 -18.8592 2.00000
11 -18.7551 2.00000
12 -18.5918 2.00000
13 -18.4104 2.00000
14 -18.3131 2.00000
15 -18.0606 2.00000
16 -17.8482 2.00000
17 -17.7688 2.00000
18 -17.7039 2.00000
19 -17.5597 2.00000
20 -17.4899 2.00000
21 -17.4287 2.00000
22 -17.4033 2.00000
23 -17.3251 2.00000
24 -17.2638 2.00000
25 -17.0795 2.00000
26 -16.9842 2.00000
27 -10.6432 2.00000
28 -10.2064 2.00000
29 -8.9128 2.00000
30 -8.7595 2.00000
31 -8.6187 2.00000
32 -8.5093 2.00000
33 -8.3638 2.00000
34 -8.0837 2.00000
35 -7.9704 2.00000
36 -7.6957 2.00000
37 -7.2982 2.00000
38 -7.0634 2.00000
39 -7.0089 2.00000
40 -6.8448 2.00000
41 -6.2779 2.00000
42 -6.1756 2.00000
43 -6.0165 2.00000
44 -5.9925 2.00000
45 -5.9585 2.00000
46 -5.8498 2.00000
47 -5.7649 2.00000
48 -5.6643 2.00000
49 -5.6077 2.00000
50 -5.5190 2.00000
51 -5.3904 2.00000
52 -5.3814 2.00000
53 -5.2417 2.00000
54 -5.1546 2.00000
55 -5.0416 2.00000
56 -5.0007 2.00000
57 -4.8241 2.00000
58 -4.6716 2.00000
59 -4.6365 2.00000
60 -4.5507 2.00000
61 -4.3768 2.00000
62 -4.2687 2.00000
63 -4.1956 2.00000
64 -4.0589 2.00000
65 -3.9021 2.00000
66 -3.7703 2.00000
67 -3.7643 2.00000
68 -3.6788 2.00000
69 -3.6076 2.00000
70 -3.3933 2.00000
71 -3.3286 2.00000
72 -3.1916 2.00000
73 -3.1225 2.00000
74 -3.0654 2.00000
75 -2.9336 2.00000
76 -2.6133 2.00000
77 -2.4298 2.00000
78 -2.3024 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.990 26.500 -0.010 0.001 -0.008 -0.019 0.002 -0.015
26.500 36.984 -0.014 0.002 -0.011 -0.026 0.003 -0.020
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0.002 0.003 -0.001 7.882 0.002 -0.001 14.711 0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37414.21509-44584.29324 38291.96024 -96.43728 -23.32269 -50.59631
Hartree 40813.01467-38731.89728 41539.68825 -43.01678 6.36391 -24.13127
E(xc) -976.50327 -975.81635 -975.92160 -0.17115 -0.28826 0.06576
Local -81279.38124 80349.38532-82887.63478 128.88041 -0.45952 68.85449
n-local -310.77451 -311.09223 -312.26867 -2.00701 0.75013 -0.22998
augment 134.17147 129.36391 134.61406 0.51759 1.67377 0.08130
Kinetic 3952.70539 3875.69524 3964.13410 7.77502 21.49453 -5.48269
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2725624 -12.3747921 -9.1485471 -4.4591969 6.2118646 -11.4386986
in kB -41.5745252 -31.6161706 -23.3734856 -11.3927351 15.8705995 -29.2245592
external PRESSURE = -32.1880605 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.305E+02 -.490E+03 -.295E+01 -.280E+02 0.494E+03 0.262E+01 -.156E+01 -.317E+01 0.121E+00 0.502E-02 0.222E-01 0.267E-03
0.112E+01 0.633E+03 -.108E-01 -.137E+01 -.633E+03 0.275E-01 0.142E+00 -.625E-01 -.539E-01 -.226E-03 -.953E-03 -.116E-03
0.641E+01 0.227E+03 0.624E+00 -.469E+01 -.219E+03 -.113E+01 -.154E+01 -.757E+01 0.489E+00 0.153E-02 0.608E-02 -.101E-04
0.799E+01 -.843E+02 0.140E+01 -.839E+01 0.808E+02 -.978E+00 -.142E+00 0.416E+01 -.466E+00 -.618E-03 0.134E-01 0.234E-03
0.121E-01 0.873E+03 0.111E+01 -.394E-01 -.863E+03 -.712E+00 0.560E-01 -.105E+02 -.396E+00 0.996E-03 -.821E-02 0.700E-04
0.181E+02 -.689E+03 0.285E+01 -.254E+02 0.680E+03 0.128E+01 0.731E+01 0.932E+01 -.569E+01 0.189E-03 0.360E-01 -.122E-02
-.355E+02 -.446E+03 0.988E+01 0.326E+02 0.449E+03 -.812E+01 0.985E+00 0.138E+00 -.528E+00 -.534E-02 0.218E-01 -.188E-03
-.882E+00 0.641E+03 0.286E+00 0.119E+01 -.642E+03 -.271E+00 -.176E+00 0.694E+00 -.310E-01 0.467E-03 -.149E-02 -.239E-04
-.684E+01 0.237E+03 0.401E+00 0.436E+01 -.231E+03 0.917E+00 0.201E+01 -.719E+01 -.102E+01 -.310E-02 0.402E-02 0.141E-02
-.667E+01 -.701E+02 -.148E+01 0.784E+01 0.651E+02 0.160E+00 -.290E+00 0.470E+01 0.907E+00 0.249E-02 0.943E-02 -.169E-02
-.917E-01 0.876E+03 -.134E+01 0.739E-01 -.866E+03 0.951E+00 -.420E-01 -.105E+02 0.408E+00 -.115E-02 -.817E-02 0.293E-04
-.185E+02 -.776E+03 0.260E+01 0.181E+02 0.770E+03 -.204E+01 0.101E+01 0.682E+01 -.943E+00 0.105E-02 0.301E-01 0.386E-03
0.524E+02 -.638E+03 0.217E+02 -.535E+02 0.632E+03 -.265E+02 0.126E+01 0.547E+01 0.483E+01 0.204E-02 0.284E-01 -.471E-03
0.247E+02 0.843E+03 -.246E+02 -.303E+02 -.835E+03 0.301E+02 0.568E+01 -.773E+01 -.548E+01 -.143E-02 0.108E-02 -.302E-03
-.213E+02 0.838E+03 0.242E+02 0.265E+02 -.830E+03 -.296E+02 -.517E+01 -.833E+01 0.534E+01 0.104E-02 0.104E-02 0.168E-03
-.280E+02 -.614E+03 -.110E+02 0.337E+02 0.610E+03 0.151E+02 -.529E+01 0.417E+01 -.414E+01 -.717E-02 0.246E-01 -.286E-02
0.183E+02 0.377E+03 0.105E+02 -.198E+02 -.383E+03 -.111E+02 0.161E+01 0.577E+01 0.669E+00 0.530E-03 0.735E-02 -.269E-03
0.225E+02 -.152E+03 -.187E+02 -.275E+02 0.161E+03 0.217E+02 0.549E+01 -.956E+01 -.337E+01 -.307E-02 0.107E-01 -.439E-03
-.568E+01 -.170E+03 0.150E+02 0.881E+01 0.180E+03 -.167E+02 -.318E+01 -.993E+01 0.165E+01 0.216E-02 0.159E-01 -.339E-04
-.102E+02 0.383E+03 -.105E+02 0.111E+02 -.389E+03 0.113E+02 -.743E+00 0.572E+01 -.705E+00 -.133E-02 0.692E-02 0.651E-03
-.163E+02 0.132E+04 -.175E+02 0.279E+02 -.134E+04 0.288E+02 -.116E+02 0.221E+02 -.114E+02 0.213E-03 -.149E-01 -.428E-03
-.106E+03 -.969E+03 -.349E+02 0.108E+03 0.962E+03 0.580E+02 -.558E+00 0.452E+01 -.224E+02 -.194E-01 0.712E-01 0.209E-02
0.129E+03 -.112E+04 -.571E+01 -.139E+03 0.114E+04 0.143E+02 0.104E+02 -.209E+02 -.901E+01 0.768E-02 0.535E-01 -.774E-03
0.187E+02 0.132E+04 0.179E+02 -.304E+02 -.134E+04 -.294E+02 0.118E+02 0.222E+02 0.115E+02 -.965E-03 -.145E-01 0.577E-03
-.500E+01 -.631E+03 0.247E+02 -.329E+01 0.625E+03 -.304E+02 0.827E+01 0.443E+01 0.552E+01 0.331E-02 0.185E-01 0.320E-02
0.227E+02 0.840E+03 -.229E+02 -.273E+02 -.830E+03 0.277E+02 0.448E+01 -.102E+02 -.478E+01 0.156E-02 0.676E-03 0.124E-03
-.260E+02 0.845E+03 0.234E+02 0.309E+02 -.835E+03 -.283E+02 -.482E+01 -.942E+01 0.487E+01 -.122E-02 0.142E-03 0.430E-04
-.234E+02 -.642E+03 -.264E+02 0.305E+02 0.635E+03 0.331E+02 -.733E+01 0.727E+01 -.676E+01 0.422E-02 0.247E-01 -.127E-02
0.685E+01 0.394E+03 0.147E+02 -.837E+01 -.402E+03 -.171E+02 0.146E+01 0.831E+01 0.244E+01 -.533E-03 0.597E-02 0.599E-04
0.131E+02 -.167E+03 -.173E+02 -.151E+02 0.171E+03 0.215E+02 0.179E+01 -.433E+01 -.425E+01 0.283E-02 0.133E-01 0.665E-03
-.308E+02 -.141E+03 0.233E+02 0.368E+02 0.139E+03 -.312E+02 -.540E+01 0.190E+01 0.732E+01 -.613E-02 0.199E-01 0.367E-02
-.147E+02 0.388E+03 -.150E+02 0.167E+02 -.396E+03 0.173E+02 -.227E+01 0.797E+01 -.243E+01 0.158E-02 0.687E-02 -.627E-03
-.182E+02 0.132E+04 -.171E+02 0.291E+02 -.134E+04 0.281E+02 -.109E+02 0.225E+02 -.111E+02 -.115E-02 -.139E-01 -.426E-03
0.268E+02 -.123E+04 0.150E+02 -.135E+02 0.125E+04 -.273E+02 -.134E+02 -.251E+02 0.121E+02 0.750E-02 0.483E-01 0.730E-03
-.825E+02 -.120E+04 -.111E+02 0.669E+02 0.123E+04 0.272E+02 0.156E+02 -.232E+02 -.163E+02 -.238E-02 0.509E-01 -.365E-02
0.159E+02 0.132E+04 0.168E+02 -.267E+02 -.134E+04 -.277E+02 0.108E+02 0.226E+02 0.109E+02 0.193E-02 -.143E-01 0.321E-03
-.373E+02 -.125E+04 -.470E+02 0.362E+02 0.125E+04 0.898E+02 0.128E+01 0.971E+01 -.432E+02 0.574E-02 0.807E-01 0.123E-01
0.954E+02 -.148E+04 0.120E+02 -.924E+02 0.151E+04 -.297E+02 -.734E+01 -.218E+02 0.198E+02 -.149E-01 0.874E-01 -.131E-01
-.148E+02 -.228E+03 0.350E+02 0.131E+02 0.234E+03 -.386E+02 0.207E+01 -.645E+01 0.361E+01 -.208E-02 0.112E-01 0.115E-02
-.861E+02 -.215E+03 0.412E+02 0.931E+02 0.216E+03 -.470E+02 -.635E+01 -.516E+00 0.577E+01 -.230E-02 0.115E-01 0.135E-02
0.729E+02 -.240E+03 0.232E+02 -.779E+02 0.243E+03 -.262E+02 0.568E+01 -.308E+01 0.394E+01 0.119E-02 0.103E-01 0.614E-03
-----------------------------------------------------------------------------------------------
-.111E+02 0.185E+02 0.522E+02 -.171E-12 -.483E-12 0.462E-13 0.111E+02 -.191E+02 -.522E+02 -.193E-01 0.678E+00 0.224E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.93801 9.41615 1.42481 0.900348 0.648116 -0.200756
1.74856 4.93959 3.42686 -0.110381 -0.142930 -0.036801
8.03555 6.63366 1.33181 0.182684 -0.017714 -0.016442
1.75230 7.79851 3.41757 -0.547408 0.623982 -0.042316
8.01419 4.03766 1.34485 0.030608 -0.164225 0.000158
1.63750 10.51683 3.56824 0.023125 0.537400 -1.554998
3.96594 9.24659 1.20123 -1.940510 3.193679 1.235472
5.92328 4.88646 3.42783 0.129270 -0.209672 -0.015497
3.80545 6.61817 1.34665 -0.460452 -1.282479 0.303130
5.92235 7.71014 3.42391 0.881916 -0.301185 -0.415566
3.83100 4.02936 1.33485 -0.060061 -0.248370 0.023822
5.91237 10.26578 3.42993 0.605362 0.616799 -0.385369
0.88931 9.27115 2.62190 0.147487 0.118802 0.014326
2.97807 5.17976 2.18625 0.012338 0.124135 0.018047
0.51821 5.18306 0.48838 0.032539 0.096081 -0.041521
2.59563 9.24392 0.02349 0.392885 -0.231904 -0.112614
0.92118 6.47410 2.60512 0.095616 -0.056285 0.065847
2.98902 7.89343 2.13314 0.470567 -0.227537 -0.354745
0.50890 7.90901 0.53635 -0.052544 -0.153303 -0.054369
2.57525 6.46827 0.06379 0.189001 0.094266 0.040427
0.81684 3.65140 2.48713 -0.025975 0.007426 -0.025797
3.13084 10.49759 2.03330 1.375685 -2.051284 0.618937
0.42170 10.64037 0.52550 0.305708 0.196704 -0.401654
2.68170 3.64524 0.19125 0.053870 0.032554 0.032364
5.10444 9.10050 2.56499 -0.008093 -0.806382 -0.239070
7.15441 5.16642 2.20649 -0.088593 0.108819 0.050770
4.68963 5.16117 0.47545 0.047729 0.277711 -0.042576
6.72981 9.11043 0.14379 -0.182448 -0.162045 -0.027446
5.09426 6.44067 2.58701 -0.057282 0.210924 0.010375
7.21140 7.89312 2.19414 -0.144199 -0.139020 0.027385
4.63349 7.87636 0.48928 0.591005 -0.927411 -0.577894
6.74996 6.44080 0.09503 -0.269008 0.175726 -0.093799
4.97214 3.62326 2.48238 -0.027931 0.059455 -0.027857
7.03272 10.70979 2.32944 -0.086598 -0.154568 -0.112886
4.80675 10.72987 0.34156 0.141784 -0.259676 -0.201721
6.87164 3.62616 0.20012 -0.002903 0.042166 0.012008
2.35276 12.44419 0.51297 0.167441 0.936520 -0.386019
1.96750 12.04471 2.60998 -4.359984 -0.194963 2.030721
2.87184 11.30865 1.53002 0.408358 -0.402264 0.008314
3.05996 12.51101 4.02639 0.622292 0.301000 -0.080674
1.60393 12.85099 -0.01792 0.616753 -0.269048 0.956287
-----------------------------------------------------------------------------------
total drift: -0.036630 0.059755 -0.022827
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -289.5119240901 eV
energy without entropy= -289.5197778383 energy(sigma->0) = -289.51454201
d Force = 0.7788552E+00[-0.247E-01, 0.158E+01] d Energy = 0.7599897E+00 0.189E-01
d Force =-0.1465526E+03[-0.149E+03,-0.144E+03] d Ewald =-0.1465115E+03-0.411E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3624233E+01 (-0.8145249E+02)
number of electron 207.9999890 magnetization
augmentation part 15.8271421 magnetization
free energy = -0.285887686863E+03 energy without entropy= -0.285893788907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5059168E+01 (-0.5681856E+01)
number of electron 207.9999892 magnetization
augmentation part 16.0450794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6267
0.6267
free energy = -0.290946854617E+03 energy without entropy= -0.290951196149E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.2500411E+00 (-0.1247734E+00)
number of electron 207.9999893 magnetization
augmentation part 15.9630950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0072
1.0072 1.0072
free energy = -0.290696813472E+03 energy without entropy= -0.290701028077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1122332E+00 (-0.9145713E-01)
number of electron 207.9999894 magnetization
augmentation part 15.8945038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9672
1.0780 1.0780 0.7455
free energy = -0.290584580310E+03 energy without entropy= -0.290588973508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.8863933E-02 (-0.5605904E-02)
number of electron 207.9999894 magnetization
augmentation part 15.8893652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
1.7822 0.9443 0.9443 1.1242
free energy = -0.290575716376E+03 energy without entropy= -0.290580198250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6226079E-02 (-0.3403789E-02)
number of electron 207.9999894 magnetization
augmentation part 15.8883059 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.3331 0.9386 0.9386 1.0448 0.9714
free energy = -0.290569490298E+03 energy without entropy= -0.290574047911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1130129E-02 (-0.1625090E-02)
number of electron 207.9999894 magnetization
augmentation part 15.8910104 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
2.4168 0.9442 0.9442 1.0960 1.0960 0.6841
free energy = -0.290570620427E+03 energy without entropy= -0.290575319782E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2601031E-03 (-0.2270026E-03)
number of electron 207.9999894 magnetization
augmentation part 15.8926197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.4615 1.1123 1.1123 0.9569 0.9569 0.9669 0.9669
free energy = -0.290570360324E+03 energy without entropy= -0.290575128230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1654387E-03 (-0.4546953E-04)
number of electron 207.9999894 magnetization
augmentation part 15.8912766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
2.6962 1.9788 1.3043 0.9815 0.9815 0.8862 0.8907 0.8907
free energy = -0.290570194885E+03 energy without entropy= -0.290574998316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2877348E-04 (-0.1991925E-04)
number of electron 207.9999894 magnetization
augmentation part 15.8912765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
2.8109 2.3379 0.9881 0.9881 0.9976 0.9976 1.0680 1.0680 0.9087
free energy = -0.290570166112E+03 energy without entropy= -0.290575038110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4520591E-05 (-0.1382609E-04)
number of electron 207.9999894 magnetization
augmentation part 15.8919510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
2.7926 2.3602 0.9825 0.9825 1.1260 1.1260 1.0357 1.0357 0.8573 0.6685
free energy = -0.290570170633E+03 energy without entropy= -0.290575080890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1538679E-04 (-0.9069169E-05)
number of electron 207.9999894 magnetization
augmentation part 15.8918300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
3.0162 2.4306 1.1825 1.1825 0.9805 0.9805 0.9058 0.9337 0.9337 0.8512
0.8512
free energy = -0.290570186019E+03 energy without entropy= -0.290575101732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 13) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2998268E-05 (-0.3989737E-06)
number of electron 207.9999894 magnetization
augmentation part 15.8918300 magnetization
free energy = -0.290570189018E+03 energy without entropy= -0.290575111458E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.2817 2 -89.4388 3 -89.0206 4 -89.0498 5 -88.8905
6 -89.8559 7 -89.2417 8 -89.3891 9 -88.9016 10 -88.7174
11 -88.9193 12 -88.6834 13 -74.8862 14 -75.0645 15 -74.9245
16 -74.8371 17 -74.1360 18 -74.0682 19 -74.1757 20 -73.9521
21 -73.6230 22 -75.0051 23 -73.5607 24 -73.6039 25 -74.6298
26 -74.7537 27 -74.7528 28 -74.6925 29 -73.8736 30 -74.3841
31 -74.4806 32 -74.0470 33 -73.6295 34 -73.9979 35 -74.0041
36 -73.6441 37 -75.6744 38 -79.3976 39 -38.9539 40 -40.5495
41 -39.8906
E-fermi : 0.6328 XC(G=0): -6.8632 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.7517 2.00000
2 -21.4453 2.00000
3 -20.9136 2.00000
4 -20.8115 2.00000
5 -20.4109 2.00000
6 -20.3096 2.00000
7 -19.8906 2.00000
8 -19.5423 2.00000
9 -19.4729 2.00000
10 -19.0099 2.00000
11 -18.5620 2.00000
12 -18.3278 2.00000
13 -18.2713 2.00000
14 -18.1641 2.00000
15 -17.8898 2.00000
16 -17.7991 2.00000
17 -17.6257 2.00000
18 -17.5268 2.00000
19 -17.4985 2.00000
20 -17.3831 2.00000
21 -17.3164 2.00000
22 -17.2824 2.00000
23 -17.1989 2.00000
24 -17.1739 2.00000
25 -17.1281 2.00000
26 -16.8819 2.00000
27 -10.3605 2.00000
28 -10.0384 2.00000
29 -8.7779 2.00000
30 -8.7256 2.00000
31 -8.5909 2.00000
32 -8.3749 2.00000
33 -8.1325 2.00000
34 -8.0768 2.00000
35 -7.8111 2.00000
36 -7.6776 2.00000
37 -7.4156 2.00000
38 -7.2214 2.00000
39 -6.9678 2.00000
40 -6.8230 2.00000
41 -6.3426 2.00000
42 -6.1632 2.00000
43 -5.9179 2.00000
44 -5.7592 2.00000
45 -5.7459 2.00000
46 -5.6703 2.00000
47 -5.5864 2.00000
48 -5.5395 2.00000
49 -5.4788 2.00000
50 -5.4184 2.00000
51 -5.3027 2.00000
52 -5.2091 2.00000
53 -5.1054 2.00000
54 -5.0586 2.00000
55 -4.9943 2.00000
56 -4.9616 2.00000
57 -4.7823 2.00000
58 -4.7264 2.00000
59 -4.5219 2.00000
60 -4.4543 2.00000
61 -4.2302 2.00000
62 -4.1711 2.00000
63 -4.1505 2.00000
64 -3.9994 2.00000
65 -3.9159 2.00000
66 -3.8271 2.00000
67 -3.6613 2.00000
68 -3.5937 2.00000
69 -3.4957 2.00000
70 -3.3930 2.00000
71 -3.2757 2.00000
72 -3.1852 2.00000
73 -3.1413 2.00000
74 -2.9708 2.00000
75 -2.8864 2.00000
76 -2.8655 2.00000
77 -2.6785 2.00000
78 -2.3836 2.00000
79 -2.2869 2.00000
80 -2.1777 2.00000
81 -2.0142 2.00000
82 -1.9883 2.00000
83 -1.9227 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37279.67259-44411.38034 38055.76907 -60.73999 -53.49608 -44.91652
Hartree 40686.67264-38579.37593 41321.57292 -6.88578 -4.84860 -18.93960
E(xc) -976.53654 -975.93717 -976.14192 -0.15162 -0.25419 0.13874
Local -81016.71354 80021.18558-82428.22275 54.22589 41.41182 58.16723
n-local -313.83668 -313.44112 -314.00576 -1.62804 -0.32716 -0.76695
augment 134.77875 129.78078 134.66295 0.89931 1.68904 -0.17063
Kinetic 3956.05715 3876.80214 3959.29908 11.06924 20.03196 -6.00336
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.6257881 -16.0862272 -10.7865561 -3.2109871 4.2067844 -12.4910961
in kB -34.8123215 -41.0984603 -27.5584101 -8.2037026 10.7478502 -31.9133138
external PRESSURE = -34.4897306 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.320E+02 -.491E+03 0.737E-01 -.294E+02 0.494E+03 -.947E+00 -.246E+01 -.324E+01 0.164E+00 -.774E-03 0.486E-02 -.227E-03
0.950E+00 0.632E+03 -.705E-01 -.125E+01 -.632E+03 0.428E+00 0.360E+00 -.354E+00 -.236E+00 0.635E-03 0.641E-02 -.236E-03
0.545E+01 0.225E+03 0.111E+01 -.400E+01 -.218E+03 -.141E+01 -.178E+01 -.778E+01 0.326E+00 -.106E-02 0.510E-02 -.190E-03
0.506E+01 -.896E+02 0.368E+01 -.511E+01 0.858E+02 -.292E+01 0.529E+00 0.309E+01 -.791E+00 -.205E-03 0.383E-02 -.125E-03
0.105E+00 0.872E+03 0.132E+01 -.248E+00 -.861E+03 -.874E+00 -.154E-01 -.102E+02 -.436E+00 -.162E-03 0.700E-02 -.264E-04
-.576E+01 -.678E+03 -.126E+02 -.304E+01 0.670E+03 0.154E+02 0.787E+01 0.562E+01 -.320E+01 0.813E-03 0.562E-02 0.734E-03
-.391E+02 -.451E+03 0.151E+02 0.368E+02 0.452E+03 -.138E+02 0.245E+01 -.141E+01 -.117E+01 0.139E-02 0.514E-02 -.989E-04
-.808E+00 0.643E+03 -.337E+00 0.102E+01 -.643E+03 0.106E+00 -.396E+00 0.364E+00 0.227E+00 -.572E-03 0.748E-02 0.172E-03
-.724E+01 0.237E+03 0.203E+01 0.501E+01 -.231E+03 -.895E+00 0.292E+01 -.584E+01 -.152E+01 0.101E-02 0.424E-02 0.218E-03
-.712E+01 -.735E+02 -.364E+01 0.728E+01 0.681E+02 0.246E+01 -.685E+00 0.496E+01 0.119E+01 0.175E-03 0.390E-02 -.954E-04
-.544E+00 0.876E+03 -.104E+01 0.791E+00 -.866E+03 0.455E+00 0.482E-01 -.101E+02 0.431E+00 0.147E-03 0.759E-02 0.115E-03
-.542E+01 -.776E+03 0.765E+00 0.614E+01 0.768E+03 -.823E+00 -.123E+01 0.587E+01 0.276E+00 -.451E-03 0.470E-02 -.248E-03
0.470E+02 -.634E+03 0.234E+02 -.488E+02 0.628E+03 -.266E+02 0.193E+01 0.612E+01 0.286E+01 -.873E-03 0.601E-02 0.319E-04
0.277E+02 0.844E+03 -.266E+02 -.339E+02 -.838E+03 0.331E+02 0.604E+01 -.695E+01 -.642E+01 0.740E-03 0.735E-02 0.587E-03
-.203E+02 0.836E+03 0.233E+02 0.252E+02 -.827E+03 -.284E+02 -.504E+01 -.836E+01 0.523E+01 -.791E-03 0.789E-02 0.401E-03
-.291E+02 -.622E+03 -.153E+02 0.331E+02 0.619E+03 0.177E+02 -.398E+01 0.427E+01 -.252E+01 -.365E-03 0.103E-01 0.139E-02
0.169E+02 0.374E+03 0.103E+02 -.180E+02 -.380E+03 -.106E+02 0.104E+01 0.608E+01 0.214E+00 -.337E-03 0.753E-02 -.897E-04
0.266E+02 -.156E+03 -.185E+02 -.305E+02 0.165E+03 0.224E+02 0.357E+01 -.840E+01 -.376E+01 -.522E-03 0.799E-02 0.157E-02
-.865E+01 -.173E+03 0.135E+02 0.114E+02 0.182E+03 -.151E+02 -.268E+01 -.880E+01 0.148E+01 -.840E-03 0.712E-02 -.107E-03
-.461E+01 0.375E+03 -.678E+01 0.552E+01 -.379E+03 0.596E+01 -.131E+01 0.412E+01 0.527E+00 0.307E-04 0.680E-02 -.118E-02
-.164E+02 0.132E+04 -.178E+02 0.280E+02 -.134E+04 0.292E+02 -.115E+02 0.221E+02 -.114E+02 -.204E-05 0.992E-02 -.321E-03
-.979E+02 -.993E+03 -.416E+02 0.102E+03 0.985E+03 0.671E+02 -.482E+01 0.878E+01 -.235E+02 -.273E-02 0.128E-01 -.240E-02
0.121E+03 -.111E+04 -.108E+02 -.131E+03 0.113E+04 0.178E+02 0.101E+02 -.201E+02 -.733E+01 -.919E-03 0.417E-02 0.281E-02
0.199E+02 0.132E+04 0.188E+02 -.317E+02 -.134E+04 -.306E+02 0.117E+02 0.217E+02 0.118E+02 0.381E-03 0.103E-01 -.199E-04
0.256E+01 -.625E+03 0.268E+02 -.108E+02 0.619E+03 -.321E+02 0.825E+01 0.684E+01 0.509E+01 -.502E-03 0.115E-01 -.673E-03
0.196E+02 0.839E+03 -.206E+02 -.240E+02 -.829E+03 0.249E+02 0.462E+01 -.106E+02 -.439E+01 -.242E-03 0.881E-02 -.105E-02
-.262E+02 0.845E+03 0.235E+02 0.314E+02 -.836E+03 -.286E+02 -.536E+01 -.102E+02 0.537E+01 0.239E-03 0.823E-02 0.127E-03
-.230E+02 -.645E+03 -.304E+02 0.282E+02 0.637E+03 0.384E+02 -.483E+01 0.860E+01 -.791E+01 0.160E-03 0.684E-02 0.382E-03
0.796E+01 0.392E+03 0.162E+02 -.991E+01 -.399E+03 -.182E+02 0.202E+01 0.655E+01 0.189E+01 0.401E-03 0.635E-02 -.164E-03
0.416E+01 -.171E+03 -.118E+02 -.575E+01 0.176E+03 0.138E+02 0.228E+01 -.517E+01 -.240E+01 -.292E-03 0.741E-02 -.751E-03
-.194E+02 -.143E+03 0.157E+02 0.236E+02 0.141E+03 -.212E+02 -.442E+01 0.284E+01 0.581E+01 -.153E-02 0.992E-02 0.283E-02
-.215E+02 0.388E+03 -.190E+02 0.229E+02 -.396E+03 0.230E+02 -.837E+00 0.803E+01 -.366E+01 0.156E-04 0.651E-02 0.110E-02
-.188E+02 0.132E+04 -.175E+02 0.298E+02 -.134E+04 0.286E+02 -.111E+02 0.219E+02 -.111E+02 -.582E-03 0.111E-01 -.277E-03
0.328E+02 -.122E+04 0.214E+02 -.187E+02 0.124E+04 -.352E+02 -.133E+02 -.237E+02 0.129E+02 -.120E-03 0.620E-02 -.101E-02
-.682E+02 -.120E+04 -.128E+02 0.539E+02 0.122E+04 0.281E+02 0.139E+02 -.217E+02 -.153E+02 -.164E-02 0.674E-02 0.153E-02
0.155E+02 0.132E+04 0.166E+02 -.264E+02 -.134E+04 -.274E+02 0.109E+02 0.224E+02 0.108E+02 0.241E-03 0.107E-01 0.735E-03
-.732E+02 -.123E+04 -.608E+02 0.750E+02 0.123E+04 0.114E+03 -.199E+01 0.295E+01 -.497E+02 0.498E-03 -.527E-02 0.154E-02
0.113E+03 -.147E+04 0.271E+02 -.116E+03 0.150E+04 -.498E+02 0.116E+00 -.312E+02 0.241E+02 0.975E-02 0.634E-02 -.171E-02
-.893E+01 -.235E+03 0.336E+02 0.650E+01 0.243E+03 -.387E+02 0.239E+01 -.715E+01 0.435E+01 -.723E-04 0.154E-02 -.331E-03
-.876E+02 -.202E+03 0.552E+02 0.992E+02 0.202E+03 -.662E+02 -.762E+01 0.491E+00 0.785E+01 0.533E-03 -.399E-03 -.392E-03
0.751E+02 -.233E+03 0.272E+02 -.853E+02 0.237E+03 -.330E+02 0.781E+01 -.279E+01 0.522E+01 0.207E-03 -.757E-03 -.163E-03
-----------------------------------------------------------------------------------------------
-.156E+02 0.301E+02 0.487E+02 0.568E-13 0.853E-12 0.000E+00 0.156E+02 -.303E+02 -.487E+02 0.177E-02 0.266E+00 0.439E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.97233 9.43966 1.41350 0.071446 -0.130694 -0.709178
1.74434 4.93880 3.42522 0.062267 0.117280 0.121985
8.04312 6.63812 1.33057 -0.337716 -0.459631 0.024131
1.73347 7.82603 3.41345 0.484045 -0.679850 -0.031525
8.01547 4.03465 1.34477 -0.157184 0.135353 0.007212
1.65398 10.57557 3.48687 -0.933467 -1.589766 -0.329813
3.95046 9.28088 1.19205 0.168923 -0.936201 0.159142
5.92782 4.88418 3.42720 -0.187263 0.238364 -0.003985
3.78717 6.57488 1.35965 0.687649 0.252964 -0.386277
5.95438 7.70356 3.40675 -0.523204 -0.436047 0.017440
3.82877 4.02355 1.33564 0.295985 -0.046759 -0.155665
5.93827 10.28675 3.40908 -0.511154 -1.605540 0.218558
0.89460 9.27654 2.62024 0.156096 0.398301 -0.310777
2.97816 5.18186 2.18714 -0.084242 -0.241375 0.052723
0.51976 5.18477 0.48662 -0.069080 0.004324 0.056500
2.60416 9.23120 0.00697 0.048483 1.154598 -0.025450
0.92417 6.46800 2.60786 -0.023821 0.272048 -0.048109
3.00744 7.87170 2.11876 -0.423002 0.572727 0.130429
0.50680 7.90119 0.53293 0.095538 0.481860 -0.119420
2.58266 6.46759 0.06606 -0.396612 0.053178 -0.289595
0.81518 3.64928 2.48554 0.055906 -0.004677 0.026082
3.16112 10.46984 2.06716 -0.414618 0.278066 2.080290
0.44628 10.66064 0.49374 0.527629 0.162376 -0.318879
2.68424 3.64433 0.19298 -0.059871 -0.035943 -0.031450
5.11764 9.05276 2.55919 0.031700 1.126895 -0.222612
7.15081 5.16876 2.20867 0.182199 -0.116361 -0.160755
4.69148 5.16970 0.47366 -0.185556 -0.408235 0.188934
6.72497 9.10673 0.14336 0.413716 0.620897 0.130961
5.09271 6.44508 2.58745 0.075526 -0.385601 -0.091812
7.20574 7.88463 2.19561 0.695545 0.186060 -0.355902
4.65550 7.84015 0.46819 -0.297207 0.307493 0.263044
6.73920 6.44610 0.09059 0.527835 -0.199668 0.261162
4.97060 3.62331 2.48081 -0.048251 -0.051459 -0.013204
7.02923 10.70477 2.32660 0.808679 0.403926 -0.920729
4.82247 10.73061 0.32172 -0.343120 0.081075 0.053667
6.87215 3.62547 0.20102 0.040920 -0.012955 0.016002
2.40882 12.55026 0.55705 -0.142307 -0.498336 3.788998
1.66920 12.06494 2.63562 -1.932420 -1.461236 1.412835
2.90265 11.24316 1.56022 -0.035789 1.077992 -0.764682
3.02385 12.51261 4.07338 4.021763 0.315019 -3.134742
1.66863 12.81168 0.05137 -2.345967 1.059538 -0.585536
-----------------------------------------------------------------------------------
total drift: -0.039559 0.080231 -0.022843
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -290.5701890177 eV
energy without entropy= -290.5751114579 energy(sigma->0) = -290.57182983
d Force = 0.1063932E+01[-0.247E+00, 0.238E+01] d Energy = 0.1058265E+01 0.567E-02
d Force = 0.1978146E+03[ 0.199E+03, 0.197E+03] d Ewald = 0.1978212E+03-0.665E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.058265 1 .order -1.063932 -2.375084 0.247220
(g-gl).g = 0.352E+01 g.g = 0.294E+01 gl.gl = 0.683E+01
g(Force) = 0.294E+01 g(Stress)= 0.000E+00 ortho = 0.693E-01
gamma = 0.51611
trial = 0.79703
opt step = 0.72100 (harmonic = 0.72189) maximal distance =0.09595153
next E = -290.581986 (d E = -1.07006)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1336522E-02 (-0.7731792E+00)
number of electron 207.9999918 magnetization
augmentation part 15.8884345 magnetization
free energy = -0.290568849498E+03 energy without entropy= -0.290573838515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1424721E-01 (-0.1639900E-01)
number of electron 207.9999918 magnetization
augmentation part 15.8908742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8085
0.8085
free energy = -0.290583096706E+03 energy without entropy= -0.290588086216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5359103E-03 (-0.2894172E-03)
number of electron 207.9999918 magnetization
augmentation part 15.8897329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
1.1758 1.1758
free energy = -0.290582560796E+03 energy without entropy= -0.290587509305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.3022092E-03 (-0.9975605E-04)
number of electron 207.9999918 magnetization
augmentation part 15.8894264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3059
2.1204 0.8986 0.8986
free energy = -0.290582258587E+03 energy without entropy= -0.290587151720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1506879E-04 (-0.4476760E-04)
number of electron 207.9999918 magnetization
augmentation part 15.8891885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
2.3680 1.0659 1.0659 0.8523
free energy = -0.290582243518E+03 energy without entropy= -0.290587107900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1143795E-04 (-0.2388012E-04)
number of electron 207.9999918 magnetization
augmentation part 15.8891790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2729
2.4513 1.0950 1.0950 0.8617 0.8617
free energy = -0.290582254956E+03 energy without entropy= -0.290587114461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.1082662E-07 (-0.1822875E-05)
number of electron 207.9999918 magnetization
augmentation part 15.8891790 magnetization
free energy = -0.290582254945E+03 energy without entropy= -0.290587109412E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.2630 2 -89.4535 3 -89.0346 4 -89.0535 5 -88.9034
6 -89.8115 7 -89.2341 8 -89.4155 9 -88.9542 10 -88.7751
11 -88.9345 12 -88.6761 13 -74.8484 14 -75.0723 15 -74.9386
16 -74.8303 17 -74.1482 18 -74.1076 19 -74.1667 20 -73.9935
21 -73.6311 22 -74.8834 23 -73.5428 24 -73.6162 25 -74.6726
26 -74.7763 27 -74.7855 28 -74.7147 29 -73.9337 30 -74.4026
31 -74.5810 32 -74.0802 33 -73.6464 34 -73.9682 35 -73.9811
36 -73.6571 37 -75.6260 38 -79.3023 39 -38.8219 40 -40.3770
41 -39.7603
E-fermi : 0.6042 XC(G=0): -6.8979 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6663 2.00000
2 -21.4692 2.00000
3 -20.8321 2.00000
4 -20.7797 2.00000
5 -20.4259 2.00000
6 -20.3058 2.00000
7 -19.8660 2.00000
8 -19.5635 2.00000
9 -19.4816 2.00000
10 -18.9883 2.00000
11 -18.5810 2.00000
12 -18.3456 2.00000
13 -18.2970 2.00000
14 -18.1648 2.00000
15 -17.9108 2.00000
16 -17.8123 2.00000
17 -17.6372 2.00000
18 -17.5206 2.00000
19 -17.5175 2.00000
20 -17.4210 2.00000
21 -17.3306 2.00000
22 -17.3076 2.00000
23 -17.2142 2.00000
24 -17.1746 2.00000
25 -17.1431 2.00000
26 -16.8968 2.00000
27 -10.3817 2.00000
28 -10.0466 2.00000
29 -8.7646 2.00000
30 -8.7040 2.00000
31 -8.6128 2.00000
32 -8.3833 2.00000
33 -8.1400 2.00000
34 -8.0539 2.00000
35 -7.8267 2.00000
36 -7.7011 2.00000
37 -7.4060 2.00000
38 -7.2239 2.00000
39 -6.9680 2.00000
40 -6.8257 2.00000
41 -6.3144 2.00000
42 -6.1650 2.00000
43 -5.9170 2.00000
44 -5.7748 2.00000
45 -5.7607 2.00000
46 -5.7038 2.00000
47 -5.5929 2.00000
48 -5.5558 2.00000
49 -5.4921 2.00000
50 -5.4221 2.00000
51 -5.3081 2.00000
52 -5.2292 2.00000
53 -5.1180 2.00000
54 -5.0558 2.00000
55 -4.9922 2.00000
56 -4.9675 2.00000
57 -4.7948 2.00000
58 -4.7232 2.00000
59 -4.5244 2.00000
60 -4.4532 2.00000
61 -4.2510 2.00000
62 -4.1750 2.00000
63 -4.1455 2.00000
64 -4.0123 2.00000
65 -3.9094 2.00000
66 -3.8351 2.00000
67 -3.6608 2.00000
68 -3.5920 2.00000
69 -3.5166 2.00000
70 -3.3892 2.00000
71 -3.2637 2.00000
72 -3.1898 2.00000
73 -3.1523 2.00000
74 -2.9775 2.00000
75 -2.9049 2.00000
76 -2.8620 2.00000
77 -2.6668 2.00000
78 -2.3477 2.00000
79 -2.2723 2.00000
80 -2.1119 2.00000
81 -2.0187 2.00000
82 -1.9914 2.00000
83 -1.9284 2.00000
84 -1.8068 2.00000
85 -1.6418 2.00000
86 -1.5904 2.00000
87 -1.5537 2.00000
88 -1.4889 2.00000
89 -1.3356 2.00000
90 -1.2669 2.00000
91 -1.1793 2.00000
92 -1.0636 2.00000
93 -0.9185 2.00000
94 -0.8181 2.00000
95 -0.6770 2.00000
96 -0.6336 2.00000
97 -0.5977 2.00000
98 -0.5299 2.00000
99 -0.4442 2.00000
100 -0.3157 2.00000
101 -0.2506 2.00000
102 -0.2162 2.00000
103 -0.1314 2.00000
104 0.4671 1.90949
105 3.2256 -0.00000
106 3.8704 -0.00000
107 4.8081 -0.00000
108 5.0902 -0.00000
109 5.8610 -0.00000
110 6.6169 0.00000
111 6.7285 0.00000
112 6.8624 0.00000
113 6.9873 0.00000
114 7.2306 0.00000
115 7.2970 0.00000
116 7.4482 0.00000
117 7.8270 0.00000
118 7.8754 0.00000
119 8.0777 0.00000
120 8.1858 0.00000
121 8.3860 0.00000
122 8.4145 0.00000
123 8.7369 0.00000
124 8.9394 0.00000
125 8.9737 0.00000
126 9.0914 0.00000
127 9.3782 0.00000
128 9.4713 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.6669 2.00000
2 -21.2509 2.00000
3 -21.0771 2.00000
4 -20.7896 2.00000
5 -20.6173 2.00000
6 -20.4774 2.00000
7 -19.5577 2.00000
8 -19.2109 2.00000
9 -19.1647 2.00000
10 -18.9992 2.00000
11 -18.9557 2.00000
12 -18.5722 2.00000
13 -18.3004 2.00000
14 -18.1101 2.00000
15 -17.9865 2.00000
16 -17.8047 2.00000
17 -17.6850 2.00000
18 -17.5774 2.00000
19 -17.5438 2.00000
20 -17.4444 2.00000
21 -17.3885 2.00000
22 -17.1840 2.00000
23 -17.1627 2.00000
24 -17.1060 2.00000
25 -17.0425 2.00000
26 -17.0074 2.00000
27 -9.8351 2.00000
28 -9.7762 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37292.08572-44428.13027 38079.05674 -63.73266 -51.46796 -45.74137
Hartree 40698.36326-38594.05848 41342.83889 -10.36119 -3.92283 -19.48873
E(xc) -976.52993 -975.92390 -976.11865 -0.15410 -0.25990 0.13117
Local -81041.04322 80052.86551-82473.31277 61.00342 38.24099 59.46772
n-local -313.62513 -313.28336 -313.88268 -1.63033 -0.22668 -0.71691
augment 134.74660 129.74574 134.66539 0.85602 1.70286 -0.13962
Kinetic 3955.78112 3876.56216 3959.62455 10.76911 20.27988 -5.86518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.9417325 -15.9427457 -10.8486755 -3.2497284 4.3463587 -12.3529277
in kB -35.6195230 -40.7318817 -27.7171181 -8.3026822 11.1044466 -31.5603093
external PRESSURE = -34.6895076 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.319E+02 -.491E+03 -.224E+00 -.293E+02 0.494E+03 -.596E+00 -.237E+01 -.323E+01 0.159E+00 -.130E-02 -.834E-02 0.202E-04
0.964E+00 0.632E+03 -.650E-01 -.126E+01 -.632E+03 0.390E+00 0.340E+00 -.322E+00 -.219E+00 0.926E-03 -.300E-02 -.240E-03
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0.534E+01 -.891E+02 0.346E+01 -.542E+01 0.853E+02 -.273E+01 0.469E+00 0.320E+01 -.760E+00 -.115E-02 -.958E-02 -.268E-03
0.987E-01 0.872E+03 0.130E+01 -.229E+00 -.861E+03 -.858E+00 -.892E-02 -.102E+02 -.432E+00 -.111E-02 0.569E-03 -.752E-04
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-.667E+01 -.776E+03 0.999E+00 0.728E+01 0.768E+03 -.992E+00 -.101E+01 0.597E+01 0.137E+00 0.105E-02 -.588E-02 -.213E-03
0.476E+02 -.634E+03 0.232E+02 -.493E+02 0.628E+03 -.266E+02 0.187E+01 0.608E+01 0.305E+01 -.298E-02 -.135E-01 -.448E-03
0.274E+02 0.844E+03 -.264E+02 -.335E+02 -.838E+03 0.328E+02 0.600E+01 -.702E+01 -.632E+01 0.123E-02 -.749E-02 0.117E-02
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-.290E+02 -.621E+03 -.149E+02 0.332E+02 0.618E+03 0.175E+02 -.408E+01 0.428E+01 -.268E+01 -.132E-02 -.691E-02 0.191E-02
0.170E+02 0.374E+03 0.103E+02 -.181E+02 -.380E+03 -.106E+02 0.110E+01 0.606E+01 0.257E+00 -.119E-02 -.820E-02 -.190E-03
0.261E+02 -.156E+03 -.186E+02 -.302E+02 0.164E+03 0.224E+02 0.375E+01 -.849E+01 -.372E+01 -.307E-02 -.940E-02 0.285E-02
-.834E+01 -.173E+03 0.137E+02 0.112E+02 0.182E+03 -.153E+02 -.273E+01 -.889E+01 0.150E+01 -.202E-02 -.110E-01 0.731E-03
-.514E+01 0.376E+03 -.713E+01 0.605E+01 -.380E+03 0.646E+01 -.125E+01 0.428E+01 0.413E+00 -.158E-02 -.107E-01 -.216E-02
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0.122E+03 -.111E+04 -.102E+02 -.132E+03 0.113E+04 0.174E+02 0.101E+02 -.202E+02 -.751E+01 -.529E-02 -.134E-01 0.352E-02
0.198E+02 0.132E+04 0.187E+02 -.316E+02 -.134E+04 -.305E+02 0.117E+02 0.218E+02 0.118E+02 0.119E-02 0.221E-02 -.101E-02
0.182E+01 -.626E+03 0.266E+02 -.100E+02 0.620E+03 -.319E+02 0.824E+01 0.663E+01 0.512E+01 -.431E-03 -.109E-02 -.141E-02
0.199E+02 0.839E+03 -.208E+02 -.243E+02 -.829E+03 0.251E+02 0.461E+01 -.106E+02 -.442E+01 -.860E-03 -.455E-02 -.138E-02
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-.230E+02 -.645E+03 -.300E+02 0.284E+02 0.637E+03 0.379E+02 -.507E+01 0.849E+01 -.781E+01 0.269E-02 -.936E-02 0.150E-02
0.784E+01 0.392E+03 0.161E+02 -.975E+01 -.399E+03 -.181E+02 0.197E+01 0.673E+01 0.194E+01 0.125E-02 -.137E-01 -.790E-03
0.504E+01 -.170E+03 -.123E+02 -.666E+01 0.176E+03 0.146E+02 0.223E+01 -.508E+01 -.258E+01 0.256E-02 -.103E-01 -.213E-02
-.205E+02 -.143E+03 0.164E+02 0.248E+02 0.140E+03 -.222E+02 -.451E+01 0.276E+01 0.595E+01 -.303E-02 -.578E-02 0.490E-02
-.209E+02 0.388E+03 -.187E+02 0.223E+02 -.396E+03 0.224E+02 -.979E+00 0.804E+01 -.354E+01 0.220E-02 -.121E-01 0.208E-02
-.187E+02 0.132E+04 -.175E+02 0.298E+02 -.134E+04 0.286E+02 -.111E+02 0.220E+02 -.111E+02 0.354E-03 0.200E-02 0.481E-03
0.322E+02 -.122E+04 0.207E+02 -.182E+02 0.124E+04 -.344E+02 -.133E+02 -.238E+02 0.129E+02 0.186E-03 -.694E-02 -.118E-02
-.696E+02 -.120E+04 -.126E+02 0.552E+02 0.122E+04 0.280E+02 0.141E+02 -.219E+02 -.154E+02 0.121E-02 -.102E-01 0.239E-02
0.156E+02 0.132E+04 0.166E+02 -.265E+02 -.134E+04 -.274E+02 0.109E+02 0.224E+02 0.108E+02 -.208E-02 0.224E-02 0.189E-03
-.703E+02 -.124E+04 -.595E+02 0.718E+02 0.123E+04 0.112E+03 -.160E+01 0.377E+01 -.491E+02 -.602E-02 -.117E-01 -.220E-02
0.112E+03 -.147E+04 0.260E+02 -.114E+03 0.150E+04 -.484E+02 -.866E+00 -.304E+02 0.239E+02 0.273E-01 -.602E-02 -.337E-03
-.955E+01 -.234E+03 0.336E+02 0.719E+01 0.242E+03 -.386E+02 0.236E+01 -.709E+01 0.427E+01 0.647E-03 -.347E-02 0.122E-02
-.876E+02 -.203E+03 0.540E+02 0.988E+02 0.203E+03 -.644E+02 -.752E+01 0.366E+00 0.764E+01 0.985E-03 -.215E-03 -.900E-03
0.750E+02 -.234E+03 0.267E+02 -.846E+02 0.238E+03 -.322E+02 0.760E+01 -.285E+01 0.510E+01 -.134E-02 0.705E-03 -.398E-03
-----------------------------------------------------------------------------------------------
-.150E+02 0.293E+02 0.489E+02 0.000E+00 -.242E-11 -.142E-13 0.149E+02 -.289E+02 -.489E+02 0.560E-02 -.253E+00 0.517E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.96905 9.43742 1.41458 0.150817 -0.066569 -0.661274
1.74474 4.93887 3.42537 0.045672 0.088029 0.106104
8.04239 6.63770 1.33069 -0.289147 -0.425228 0.020204
1.73527 7.82341 3.41385 0.386134 -0.562059 -0.031451
8.01535 4.03494 1.34478 -0.138965 0.103983 0.006230
1.65241 10.56997 3.49463 -0.834486 -1.375935 -0.459838
3.95193 9.27761 1.19292 -0.027156 -0.565951 0.262296
5.92738 4.88440 3.42726 -0.158273 0.190969 -0.002423
3.78892 6.57901 1.35841 0.578833 0.099913 -0.325459
5.95133 7.70419 3.40838 -0.391215 -0.430967 -0.020951
3.82899 4.02411 1.33557 0.262345 -0.066852 -0.140385
5.93580 10.28475 3.41107 -0.398583 -1.404288 0.144473
0.89409 9.27602 2.62040 0.155397 0.370778 -0.280397
2.97815 5.18166 2.18706 -0.071941 -0.199851 0.046239
0.51961 5.18461 0.48679 -0.058902 0.015065 0.046923
2.60334 9.23242 0.00855 0.070760 1.041465 -0.037631
0.92388 6.46858 2.60760 -0.011504 0.244071 -0.037321
3.00568 7.87377 2.12014 -0.338658 0.501690 0.084967
0.50700 7.90193 0.53325 0.081435 0.425577 -0.112798
2.58195 6.46765 0.06584 -0.342237 0.063205 -0.259523
0.81534 3.64948 2.48569 0.048528 -0.003167 0.020992
3.15823 10.47249 2.06393 -0.270133 0.122229 1.951009
0.44394 10.65871 0.49677 0.511925 0.172788 -0.334516
2.68400 3.64442 0.19282 -0.049051 -0.029074 -0.025761
5.11638 9.05731 2.55975 0.034015 0.951492 -0.218828
7.15115 5.16854 2.20846 0.156642 -0.092655 -0.140693
4.69130 5.16889 0.47383 -0.163984 -0.340727 0.167729
6.72543 9.10708 0.14340 0.356672 0.550158 0.115600
5.09286 6.44466 2.58740 0.063226 -0.324559 -0.081483
7.20628 7.88544 2.19547 0.612657 0.162501 -0.316666
4.65340 7.84360 0.47020 -0.223665 0.209963 0.196688
6.74023 6.44560 0.09102 0.451554 -0.158605 0.226083
4.97074 3.62331 2.48096 -0.045683 -0.040276 -0.014829
7.02956 10.70525 2.32687 0.715977 0.352135 -0.834955
4.82097 10.73054 0.32361 -0.297966 0.050439 0.029812
6.87210 3.62554 0.20094 0.037074 -0.007169 0.015141
2.40347 12.54014 0.55284 -0.112452 -0.426935 3.308013
1.69765 12.06301 2.63317 -2.163543 -1.438696 1.471894
2.89971 11.24941 1.55733 0.006192 0.927139 -0.675212
3.02729 12.51246 4.06890 3.672570 0.360907 -2.790244
1.66246 12.81543 0.04476 -2.010878 0.955065 -0.417758
-----------------------------------------------------------------------------------
total drift: -0.054524 0.100769 -0.014627
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -290.5822549450 eV
energy without entropy= -290.5871094118 energy(sigma->0) = -290.58387310
d Force = 0.1199382E-01[ 0.404E-03, 0.236E-01] d Energy = 0.1206593E-01-0.721E-04
d Force =-0.1895094E+02[-0.189E+02,-0.190E+02] d Ewald =-0.1895089E+02-0.524E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2061300E+01 (-0.5727082E+02)
number of electron 207.9999992 magnetization
augmentation part 15.7899854 magnetization
free energy = -0.288520954954E+03 energy without entropy= -0.288525892730E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.2882980E+01 (-0.3223878E+01)
number of electron 207.9999992 magnetization
augmentation part 15.9373578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6855
0.6855
free energy = -0.291403935066E+03 energy without entropy= -0.291408807420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1287990E+00 (-0.4801048E-01)
number of electron 207.9999992 magnetization
augmentation part 15.8861047 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1176
1.1176 1.1176
free energy = -0.291275136062E+03 energy without entropy= -0.291279906012E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.3598848E-01 (-0.4837720E-01)
number of electron 207.9999993 magnetization
augmentation part 15.8241238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9983
1.1779 1.0720 0.7450
free energy = -0.291239147579E+03 energy without entropy= -0.291243857425E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3408263E-02 (-0.3183793E-02)
number of electron 207.9999993 magnetization
augmentation part 15.8299200 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2300
1.9781 0.9658 0.9658 1.0102
free energy = -0.291235739316E+03 energy without entropy= -0.291240403104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1667264E-02 (-0.1979440E-02)
number of electron 207.9999993 magnetization
augmentation part 15.8315217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2453
2.2647 1.1171 0.9509 0.9468 0.9468
free energy = -0.291234072052E+03 energy without entropy= -0.291238678779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.4240835E-03 (-0.3535893E-03)
number of electron 207.9999993 magnetization
augmentation part 15.8361811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
2.4619 0.9857 0.9857 1.1365 1.1365 0.7671
free energy = -0.291234496136E+03 energy without entropy= -0.291239102266E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3199277E-04 (-0.2967158E-04)
number of electron 207.9999993 magnetization
augmentation part 15.8366744 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
2.4346 1.2431 1.2431 0.9914 0.9914 0.9121 0.9121
free energy = -0.291234528128E+03 energy without entropy= -0.291239138197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.6842682E-04 (-0.2476208E-04)
number of electron 207.9999993 magnetization
augmentation part 15.8355945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2940
2.6185 1.5166 1.5166 1.0287 1.0287 0.9325 0.9325 0.7778
free energy = -0.291234596555E+03 energy without entropy= -0.291239201368E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.9159584E-04 (-0.3310344E-05)
number of electron 207.9999993 magnetization
augmentation part 15.8358090 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2977
2.5282 2.1814 1.0722 1.0722 1.0487 1.0487 0.9582 0.9582 0.8112
free energy = -0.291234688151E+03 energy without entropy= -0.291239287904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.6572458E-04 (-0.1631257E-05)
number of electron 207.9999993 magnetization
augmentation part 15.8358630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3190
2.6962 2.2034 1.0864 1.0864 1.1887 1.1887 1.0170 1.0170 0.9205 0.7856
free energy = -0.291234753876E+03 energy without entropy= -0.291239351354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 12) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.8461579E-04 (-0.1146822E-05)
number of electron 207.9999993 magnetization
augmentation part 15.8358833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
3.3722 2.5228 2.0121 1.0900 1.0900 0.9912 0.9912 1.2079 0.9695 0.9695
0.7723
free energy = -0.291234838491E+03 energy without entropy= -0.291239433212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 13) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.6161491E-04 (-0.1273343E-05)
number of electron 207.9999993 magnetization
augmentation part 15.8359262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
4.6473 2.6209 1.8251 1.6581 1.0974 1.0974 1.0518 1.0518 0.9863 0.9863
0.9120 0.7870
free energy = -0.291234900106E+03 energy without entropy= -0.291239492279E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 14) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1805493E-04 (-0.6676029E-06)
number of electron 207.9999993 magnetization
augmentation part 15.8359338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
4.7326 2.6532 1.6927 1.6927 1.0655 1.0655 1.1040 1.1040 0.9753 0.9753
0.8025 0.7306 0.5330
free energy = -0.291234918161E+03 energy without entropy= -0.291239510295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 15) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2683531E-05 (-0.1074125E-06)
number of electron 207.9999993 magnetization
augmentation part 15.8359338 magnetization
free energy = -0.291234920845E+03 energy without entropy= -0.291239513037E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.2218 2 -89.5374 3 -89.1106 4 -89.1086 5 -89.0108
6 -89.6315 7 -89.3309 8 -89.5804 9 -89.0101 10 -88.8219
11 -89.0628 12 -88.6323 13 -74.9613 14 -75.1921 15 -75.0557
16 -74.7404 17 -74.2150 18 -74.0908 19 -74.2280 20 -74.0247
21 -73.7148 22 -75.2267 23 -73.3675 24 -73.7105 25 -74.6726
26 -74.9312 27 -74.9863 28 -74.7027 29 -74.0735 30 -74.3868
31 -74.4212 32 -74.2252 33 -73.7834 34 -73.8106 35 -73.9347
36 -73.7802 37 -75.3270 38 -79.5611 39 -38.6114 40 -38.4375
41 -38.7327
E-fermi : 0.5618 XC(G=0): -6.8903 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8549 2.00000
2 -21.5141 2.00000
3 -20.9139 2.00000
4 -20.5435 2.00000
5 -20.3672 2.00000
6 -19.9969 2.00000
7 -19.6879 2.00000
8 -19.6744 2.00000
9 -19.4467 2.00000
10 -19.0508 2.00000
11 -18.7395 2.00000
12 -18.4392 2.00000
13 -18.3077 2.00000
14 -18.1361 2.00000
15 -17.8966 2.00000
16 -17.7514 2.00000
17 -17.5575 2.00000
18 -17.5437 2.00000
19 -17.5189 2.00000
20 -17.4615 2.00000
21 -17.4162 2.00000
22 -17.3816 2.00000
23 -17.3073 2.00000
24 -17.2627 2.00000
25 -17.0307 2.00000
26 -16.9998 2.00000
27 -10.4623 2.00000
28 -10.0798 2.00000
29 -8.8292 2.00000
30 -8.7354 2.00000
31 -8.5803 2.00000
32 -8.3139 2.00000
33 -8.2206 2.00000
34 -7.8449 2.00000
35 -7.7536 2.00000
36 -7.6082 2.00000
37 -7.2607 2.00000
38 -6.9988 2.00000
39 -6.8867 2.00000
40 -6.6123 2.00000
41 -6.3766 2.00000
42 -6.2054 2.00000
43 -5.9629 2.00000
44 -5.8887 2.00000
45 -5.8340 2.00000
46 -5.7081 2.00000
47 -5.6462 2.00000
48 -5.5950 2.00000
49 -5.5373 2.00000
50 -5.4285 2.00000
51 -5.3645 2.00000
52 -5.2713 2.00000
53 -5.1680 2.00000
54 -5.1436 2.00000
55 -5.0721 2.00000
56 -4.9741 2.00000
57 -4.8774 2.00000
58 -4.8189 2.00000
59 -4.5961 2.00000
60 -4.4706 2.00000
61 -4.2918 2.00000
62 -4.2475 2.00000
63 -4.2020 2.00000
64 -4.0562 2.00000
65 -4.0025 2.00000
66 -3.8770 2.00000
67 -3.7820 2.00000
68 -3.6516 2.00000
69 -3.5770 2.00000
70 -3.5093 2.00000
71 -3.3250 2.00000
72 -3.2311 2.00000
73 -3.1701 2.00000
74 -3.0043 2.00000
75 -2.9528 2.00000
76 -2.9261 2.00000
77 -2.7076 2.00000
78 -2.3921 2.00000
79 -2.3339 2.00000
80 -2.1916 2.00000
81 -2.1061 2.00000
82 -2.0326 2.00000
83 -1.9636 2.00000
84 -1.8752 2.00000
85 -1.7434 2.00000
86 -1.6410 2.00000
87 -1.6167 2.00000
88 -1.4778 2.00000
89 -1.3362 2.00000
90 -1.2681 2.00000
91 -1.2444 2.00000
92 -1.0905 2.00000
93 -0.9471 2.00000
94 -0.8064 2.00000
95 -0.7440 2.00000
96 -0.6744 2.00000
97 -0.6303 2.00000
98 -0.5554 2.00000
99 -0.4672 2.00000
100 -0.3776 2.00000
101 -0.3252 2.00000
102 -0.2400 2.00000
103 -0.1979 2.00000
104 0.4231 1.91544
105 3.1305 -0.00000
106 3.8621 -0.00000
107 4.7109 -0.00000
108 5.1697 -0.00000
109 5.7981 -0.00000
110 6.5746 0.00000
111 6.6256 0.00000
112 6.7736 0.00000
113 7.0407 0.00000
114 7.2010 0.00000
115 7.2230 0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37231.34169-44348.98192 37936.06520 -37.15531 -65.00096 -22.99398
Hartree 40631.65080-38513.19516 41198.92513 16.94463 -13.73581 -17.28062
E(xc) -975.56275 -975.02387 -975.20946 -0.15192 -0.28012 0.13118
Local -80919.64199 79891.89506-82186.10055 7.83245 63.89972 39.36057
n-local -311.46714 -311.50502 -310.84536 -2.00980 -0.33779 -0.19597
augment 134.72411 129.60182 134.18487 1.06581 1.47453 -0.46370
Kinetic 3952.98546 3874.90497 3948.59740 12.66582 18.11700 -7.81542
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.6899660 -16.0242737 -18.1029392 -0.8083334 4.1365782 -9.2579397
in kB -50.3055984 -40.9401763 -46.2509276 -2.0651988 10.5684815 -23.6529711
external PRESSURE = -45.8322341 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.334E+02 -.489E+03 0.528E+00 -.310E+02 0.492E+03 -.168E+01 -.247E+01 -.367E+01 0.431E+00 -.299E-03 0.140E-02 0.304E-04
0.113E+01 0.632E+03 -.186E-01 -.139E+01 -.631E+03 0.398E+00 0.335E+00 -.543E+00 -.291E+00 -.143E-03 0.633E-03 0.152E-04
0.335E+01 0.225E+03 0.159E+01 -.221E+01 -.218E+03 -.162E+01 -.123E+01 -.746E+01 0.250E-01 -.825E-04 0.138E-02 0.871E-04
0.277E+01 -.912E+02 0.298E+01 -.282E+01 0.872E+02 -.210E+01 0.681E+00 0.348E+01 -.830E+00 0.577E-05 0.150E-02 0.486E-04
-.861E+00 0.871E+03 0.110E+01 0.676E+00 -.861E+03 -.674E+00 0.223E+00 -.103E+02 -.406E+00 0.103E-03 0.413E-03 0.143E-04
-.244E+02 -.674E+03 -.192E+02 0.144E+02 0.667E+03 0.215E+02 0.924E+01 0.453E+01 -.179E+01 -.786E-03 0.277E-03 0.240E-03
-.384E+02 -.454E+03 0.169E+02 0.362E+02 0.454E+03 -.159E+02 0.250E+01 -.109E+01 -.104E+01 0.289E-03 0.651E-03 -.252E-03
-.100E+01 0.642E+03 -.715E+00 0.126E+01 -.642E+03 0.383E+00 -.375E+00 0.205E+00 0.302E+00 0.180E-03 0.706E-03 -.458E-05
-.519E+01 0.236E+03 0.190E+01 0.315E+01 -.230E+03 -.968E+00 0.252E+01 -.501E+01 -.141E+01 0.122E-04 0.152E-02 -.113E-03
-.725E+01 -.739E+02 -.364E+01 0.721E+01 0.685E+02 0.248E+01 -.516E+00 0.550E+01 0.126E+01 0.915E-04 0.171E-02 0.163E-04
0.553E+00 0.876E+03 -.921E+00 -.316E+00 -.866E+03 0.395E+00 -.267E+00 -.101E+02 0.480E+00 -.130E-03 0.332E-03 -.189E-04
-.383E+01 -.771E+03 0.343E+01 0.444E+01 0.764E+03 -.314E+01 -.669E+00 0.690E+01 -.459E+00 0.556E-03 0.506E-03 -.125E-04
0.462E+02 -.625E+03 0.260E+02 -.489E+02 0.618E+03 -.294E+02 0.272E+01 0.703E+01 0.272E+01 -.569E-03 0.222E-02 0.330E-03
0.283E+02 0.844E+03 -.264E+02 -.346E+02 -.838E+03 0.329E+02 0.636E+01 -.646E+01 -.659E+01 -.311E-03 0.104E-02 0.988E-04
-.213E+02 0.835E+03 0.234E+02 0.264E+02 -.827E+03 -.286E+02 -.520E+01 -.823E+01 0.530E+01 0.697E-04 0.102E-02 -.135E-03
-.341E+02 -.628E+03 -.222E+02 0.377E+02 0.625E+03 0.237E+02 -.351E+01 0.319E+01 -.117E+01 -.390E-03 0.154E-02 -.204E-03
0.162E+02 0.372E+03 0.112E+02 -.173E+02 -.378E+03 -.116E+02 0.107E+01 0.591E+01 0.237E+00 -.155E-03 0.154E-02 0.566E-04
0.240E+02 -.156E+03 -.163E+02 -.277E+02 0.164E+03 0.198E+02 0.337E+01 -.796E+01 -.343E+01 0.110E-04 0.178E-02 0.227E-04
-.981E+01 -.173E+03 0.132E+02 0.122E+02 0.181E+03 -.145E+02 -.231E+01 -.817E+01 0.111E+01 -.303E-03 0.207E-02 -.657E-04
-.651E+01 0.372E+03 -.839E+01 0.767E+01 -.376E+03 0.791E+01 -.145E+01 0.355E+01 0.312E+00 -.123E-03 0.157E-02 -.168E-04
-.165E+02 0.132E+04 -.177E+02 0.281E+02 -.134E+04 0.291E+02 -.117E+02 0.222E+02 -.113E+02 0.736E-04 0.437E-03 0.505E-04
-.983E+02 -.101E+04 -.359E+02 0.104E+03 0.100E+04 0.606E+02 -.730E+01 0.865E+01 -.239E+02 -.140E-03 0.939E-04 0.152E-03
0.118E+03 -.110E+04 -.183E+02 -.128E+03 0.112E+04 0.253E+02 0.968E+01 -.212E+02 -.694E+01 -.880E-03 0.142E-02 -.512E-03
0.206E+02 0.132E+04 0.189E+02 -.326E+02 -.134E+04 -.307E+02 0.120E+02 0.217E+02 0.118E+02 -.347E-03 0.417E-03 -.365E-04
0.331E+01 -.622E+03 0.281E+02 -.117E+02 0.616E+03 -.341E+02 0.843E+01 0.714E+01 0.569E+01 0.771E-03 0.170E-02 0.763E-04
0.203E+02 0.839E+03 -.222E+02 -.250E+02 -.828E+03 0.267E+02 0.472E+01 -.105E+02 -.461E+01 0.389E-04 0.116E-02 0.170E-03
-.271E+02 0.845E+03 0.253E+02 0.327E+02 -.836E+03 -.309E+02 -.562E+01 -.992E+01 0.572E+01 0.169E-03 0.121E-02 -.135E-03
-.176E+02 -.645E+03 -.292E+02 0.224E+02 0.636E+03 0.379E+02 -.437E+01 0.900E+01 -.869E+01 0.162E-03 0.221E-02 -.361E-04
0.864E+01 0.391E+03 0.158E+02 -.110E+02 -.397E+03 -.179E+02 0.253E+01 0.601E+01 0.204E+01 0.220E-03 0.180E-02 0.490E-04
0.702E+01 -.172E+03 -.134E+02 -.821E+01 0.179E+03 0.153E+02 0.167E+01 -.659E+01 -.202E+01 -.599E-04 0.225E-02 -.783E-05
-.170E+02 -.143E+03 0.145E+02 0.206E+02 0.141E+03 -.195E+02 -.396E+01 0.224E+01 0.537E+01 0.322E-03 0.191E-02 -.636E-04
-.198E+02 0.387E+03 -.177E+02 0.211E+02 -.395E+03 0.218E+02 -.861E+00 0.772E+01 -.397E+01 0.790E-04 0.180E-02 -.377E-04
-.196E+02 0.132E+04 -.186E+02 0.308E+02 -.134E+04 0.301E+02 -.111E+02 0.220E+02 -.114E+02 0.486E-04 0.691E-03 0.643E-04
0.472E+02 -.121E+04 0.196E+02 -.342E+02 0.124E+04 -.324E+02 -.127E+02 -.245E+02 0.125E+02 0.449E-03 0.121E-02 0.107E-03
-.616E+02 -.120E+04 -.151E+02 0.480E+02 0.122E+04 0.298E+02 0.132E+02 -.222E+02 -.145E+02 0.127E-02 0.278E-03 -.424E-04
0.159E+02 0.132E+04 0.175E+02 -.269E+02 -.134E+04 -.285E+02 0.109E+02 0.225E+02 0.110E+02 0.231E-03 0.713E-03 -.850E-04
-.899E+02 -.123E+04 -.445E+02 0.963E+02 0.123E+04 0.875E+02 -.444E+01 -.245E+00 -.463E+02 -.146E-02 -.189E-02 -.574E-03
0.119E+03 -.147E+04 0.290E+02 -.126E+03 0.151E+04 -.520E+02 0.700E+01 -.348E+02 0.239E+02 -.286E-02 -.166E-02 0.599E-03
-.943E+01 -.232E+03 0.324E+02 0.766E+01 0.238E+03 -.368E+02 0.194E+01 -.605E+01 0.420E+01 -.139E-03 -.378E-04 -.964E-04
-.720E+02 -.200E+03 0.487E+02 0.757E+02 0.200E+03 -.516E+02 -.429E+01 0.439E+00 0.499E+01 -.277E-03 -.386E-03 0.174E-03
0.632E+02 -.226E+03 0.258E+02 -.693E+02 0.228E+03 -.292E+02 0.605E+01 -.176E+01 0.442E+01 -.160E-04 -.618E-03 0.104E-03
-----------------------------------------------------------------------------------------------
-.228E+02 0.369E+02 0.474E+02 0.156E-12 0.313E-12 0.675E-13 0.228E+02 -.368E+02 -.474E+02 -.432E-02 0.385E-01 0.589E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.99363 9.45020 1.39188 -0.049711 0.138001 -0.724598
1.74326 4.94049 3.42690 0.073932 0.141999 0.089024
8.04012 6.63028 1.33040 -0.093132 -0.051634 0.002190
1.73296 7.82682 3.41058 0.625010 -0.496549 0.050315
8.01282 4.03558 1.34488 0.037923 -0.021974 0.015830
1.64258 10.57305 3.43393 -0.803998 -1.815171 0.573987
3.94182 9.28507 1.19357 0.301765 -1.227592 -0.050601
5.92638 4.88756 3.42682 -0.123391 0.126369 -0.029797
3.79155 6.55493 1.35860 0.480912 0.991765 -0.475081
5.96157 7.68988 3.39740 -0.546169 0.040136 0.102766
3.83388 4.01896 1.33271 -0.029020 -0.182204 -0.044809
5.94213 10.26407 3.40177 -0.060383 -0.671635 -0.174973
0.90104 9.28816 2.61270 -0.073812 -0.280144 -0.675063
2.97649 5.17817 2.18871 0.042671 -0.312353 -0.073865
0.51916 5.18601 0.48684 -0.099863 -0.039385 0.088674
2.61024 9.24949 -0.00244 0.032851 0.808542 0.280301
0.92543 6.47068 2.60838 -0.089893 0.169893 -0.135544
3.00886 7.87246 2.11337 -0.332778 0.362390 0.063184
0.50766 7.90731 0.52848 0.088856 0.348914 -0.107433
2.57832 6.46874 0.06103 -0.279458 -0.088625 -0.167290
0.81548 3.64811 2.48522 0.003880 0.039880 0.005270
3.17029 10.45844 2.13117 -1.183628 2.062392 0.821473
0.47117 10.67522 0.46938 0.201962 -0.275157 0.120809
2.68438 3.64317 0.19327 -0.027200 -0.024204 -0.017999
5.12526 9.05082 2.55098 0.010705 0.802556 -0.258464
7.15269 5.16776 2.20644 0.072094 -0.049135 -0.047889
4.68853 5.16598 0.47673 -0.044238 -0.332344 0.048776
6.73098 9.11795 0.14590 0.459181 0.182009 0.035284
5.09341 6.43962 2.58573 0.164958 -0.558514 -0.049323
7.21744 7.88412 2.18881 0.487057 0.057398 -0.155406
4.66152 7.82648 0.46200 -0.387860 0.451038 0.367664
6.74442 6.44506 0.09370 0.426015 -0.345802 0.114995
4.96871 3.62238 2.47965 0.053171 -0.042268 0.063996
7.04451 10.71058 2.30521 0.259100 0.043709 -0.371336
4.82347 10.73219 0.31219 -0.416574 -0.117307 0.187484
6.87330 3.62494 0.20185 -0.049908 0.024495 -0.047886
2.43506 12.59479 0.65869 1.940609 -0.022929 -3.324948
1.46372 12.04106 2.68395 -0.711071 -0.872497 0.894467
2.91870 11.23149 1.55969 0.170098 0.327688 -0.124925
3.09282 12.52205 4.03107 -0.526460 0.570137 2.037630
1.65404 12.81418 0.07715 -0.004203 0.138110 1.093110
-----------------------------------------------------------------------------------
total drift: -0.024897 0.096261 -0.034428
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.2349208448 eV
energy without entropy= -291.2395130365 energy(sigma->0) = -291.23645158
d Force = 0.7142607E+00[-0.144E+00, 0.157E+01] d Energy = 0.6526659E+00 0.616E-01
d Force = 0.1245469E+03[ 0.123E+03, 0.126E+03] d Ewald = 0.1245870E+03-0.402E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.652666 1 .order -0.714261 -1.572505 0.143983
(g-gl).g = 0.290E+01 g.g = 0.319E+01 gl.gl = 0.294E+01
g(Force) = 0.319E+01 g(Stress)= 0.000E+00 ortho =-0.532E-02
gamma = 0.98530
trial = 0.49442
opt step = 0.44303 (harmonic = 0.45295) maximal distance =0.09484467
next E = -291.242472 (d E = -0.66022)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.4143212E-02 (-0.6317318E+00)
number of electron 208.0000031 magnetization
augmentation part 15.8419670 magnetization
free energy = -0.291230774949E+03 energy without entropy= -0.291235334579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1202572E-01 (-0.1343821E-01)
number of electron 208.0000031 magnetization
augmentation part 15.8424663 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8666
0.8666
free energy = -0.291242800668E+03 energy without entropy= -0.291247365412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.3341713E-03 (-0.2051299E-03)
number of electron 208.0000031 magnetization
augmentation part 15.8414993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2294
1.2294 1.2294
free energy = -0.291242466497E+03 energy without entropy= -0.291247036830E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1142768E-03 (-0.7776689E-04)
number of electron 208.0000031 magnetization
augmentation part 15.8413833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
2.0456 0.8920 0.8920
free energy = -0.291242352220E+03 energy without entropy= -0.291246924928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.4482237E-05 (-0.1815774E-04)
number of electron 208.0000031 magnetization
augmentation part 15.8412228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3534
2.4521 1.0566 1.0566 0.8483
free energy = -0.291242356702E+03 energy without entropy= -0.291246930844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1059012E-05 (-0.8544112E-05)
number of electron 208.0000031 magnetization
augmentation part 15.8412228 magnetization
free energy = -0.291242357761E+03 energy without entropy= -0.291246933575E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.2275 2 -89.5314 3 -89.1049 4 -89.1049 5 -89.0026
6 -89.6496 7 -89.3220 8 -89.5659 9 -89.0066 10 -88.8188
11 -89.0525 12 -88.6383 13 -74.9503 14 -75.1820 15 -75.0459
16 -74.7528 17 -74.2103 18 -74.0946 19 -74.2231 20 -74.0239
21 -73.7088 22 -75.1914 23 -73.3873 24 -73.7034 25 -74.6744
26 -74.9174 27 -74.9676 28 -74.7060 29 -74.0609 30 -74.3905
31 -74.4400 32 -74.2121 33 -73.7718 34 -73.8282 35 -73.9409
36 -73.7701 37 -75.3451 38 -79.5468 39 -38.6317 40 -38.5728
41 -38.8251
E-fermi : 0.5638 XC(G=0): -6.9124 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.8420 2.00000
2 -21.5101 2.00000
3 -20.9065 2.00000
4 -20.5329 2.00000
5 -20.3632 2.00000
6 -20.0007 2.00000
7 -19.7629 2.00000
8 -19.6722 2.00000
9 -19.4583 2.00000
10 -19.0466 2.00000
11 -18.7254 2.00000
12 -18.4306 2.00000
13 -18.3084 2.00000
14 -18.1403 2.00000
15 -17.8996 2.00000
16 -17.7603 2.00000
17 -17.5562 2.00000
18 -17.5387 2.00000
19 -17.5254 2.00000
20 -17.4683 2.00000
21 -17.4119 2.00000
22 -17.3761 2.00000
23 -17.3026 2.00000
24 -17.2541 2.00000
25 -17.0478 2.00000
26 -16.9923 2.00000
27 -10.4550 2.00000
28 -10.0786 2.00000
29 -8.8225 2.00000
30 -8.7254 2.00000
31 -8.5863 2.00000
32 -8.3194 2.00000
33 -8.2140 2.00000
34 -7.8442 2.00000
35 -7.7529 2.00000
36 -7.6189 2.00000
37 -7.2610 2.00000
38 -6.9973 2.00000
39 -6.9193 2.00000
40 -6.6759 2.00000
41 -6.3780 2.00000
42 -6.2073 2.00000
43 -5.9580 2.00000
44 -5.8787 2.00000
45 -5.8294 2.00000
46 -5.7087 2.00000
47 -5.6424 2.00000
48 -5.5926 2.00000
49 -5.5351 2.00000
50 -5.4293 2.00000
51 -5.3624 2.00000
52 -5.2686 2.00000
53 -5.1655 2.00000
54 -5.1387 2.00000
55 -5.0672 2.00000
56 -4.9744 2.00000
57 -4.8722 2.00000
58 -4.8134 2.00000
59 -4.5902 2.00000
60 -4.4701 2.00000
61 -4.2908 2.00000
62 -4.2419 2.00000
63 -4.2012 2.00000
64 -4.0555 2.00000
65 -3.9944 2.00000
66 -3.8707 2.00000
67 -3.7751 2.00000
68 -3.6466 2.00000
69 -3.5724 2.00000
70 -3.5003 2.00000
71 -3.3186 2.00000
72 -3.2290 2.00000
73 -3.1707 2.00000
74 -2.9984 2.00000
75 -2.9435 2.00000
76 -2.9302 2.00000
77 -2.6896 2.00000
78 -2.4007 2.00000
79 -2.3313 2.00000
80 -2.1912 2.00000
81 -2.0992 2.00000
82 -2.0348 2.00000
83 -1.9660 2.00000
84 -1.8713 2.00000
85 -1.7356 2.00000
86 -1.6388 2.00000
87 -1.6144 2.00000
88 -1.4840 2.00000
89 -1.3363 2.00000
90 -1.2691 2.00000
91 -1.2414 2.00000
92 -1.0893 2.00000
93 -0.9471 2.00000
94 -0.8090 2.00000
95 -0.7384 2.00000
96 -0.6713 2.00000
97 -0.6300 2.00000
98 -0.5559 2.00000
99 -0.4669 2.00000
100 -0.3757 2.00000
101 -0.3211 2.00000
102 -0.2409 2.00000
103 -0.1947 2.00000
104 0.4248 1.91613
105 3.1381 -0.00000
106 3.8681 -0.00000
107 4.7181 -0.00000
108 5.1657 -0.00000
109 5.7933 -0.00000
110 6.5785 0.00000
111 6.6333 0.00000
112 6.7600 0.00000
113 7.0359 0.00000
114 7.2053 0.00000
115 7.2271 0.00000
116 7.5120 0.00000
117 7.7407 0.00000
118 7.8345 0.00000
119 8.0438 0.00000
120 8.2289 0.00000
121 8.3282 0.00000
122 8.3530 0.00000
123 8.7760 0.00000
124 8.9105 0.00000
125 8.9536 0.00000
126 9.0437 0.00000
127 9.3190 0.00000
128 9.4986 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.8423 2.00000
2 -21.2722 2.00000
3 -21.1481 2.00000
4 -20.7359 2.00000
5 -20.5576 2.00000
6 -19.8753 2.00000
7 -19.5848 2.00000
8 -19.2522 2.00000
9 -19.2025 2.00000
10 -19.0923 2.00000
11 -19.0395 2.00000
12 -18.5948 2.00000
13 -18.3624 2.00000
14 -18.0936 2.00000
15 -18.0134 2.00000
16 -17.7585 2.00000
17 -17.6840 2.00000
18 -17.6073 2.00000
19 -17.5677 2.00000
20 -17.4225 2.00000
21 -17.4054 2.00000
22 -17.2615 2.00000
23 -17.1900 2.00000
24 -17.1612 2.00000
25 -17.0945 2.00000
26 -17.0440 2.00000
27 -9.8894 2.00000
28 -9.8498 2.00000
29 -9.5853 2.00000
30 -9.4901 2.00000
31 -8.7215 2.00000
32 -8.4196 2.00000
33 -7.7986 2.00000
34 -7.5619 2.00000
35 -7.1941 2.00000
36 -7.0468 2.00000
37 -6.9406 2.00000
38 -6.9019 2.00000
39 -6.8281 2.00000
40 -6.7176 2.00000
41 -6.5638 2.00000
42 -6.5231 2.00000
43 -6.4554 2.00000
44 -6.3882 2.00000
45 -6.0000 2.00000
46 -5.9039 2.00000
47 -5.7312 2.00000
48 -5.6168 2.00000
49 -5.5166 2.00000
50 -5.4906 2.00000
51 -5.4608 2.00000
52 -5.3243 2.00000
53 -5.2347 2.00000
54 -5.0612 2.00000
55 -5.0073 2.00000
56 -4.8931 2.00000
57 -4.7132 2.00000
58 -4.6388 2.00000
59 -4.6196 2.00000
60 -4.5934 2.00000
61 -4.3896 2.00000
62 -4.0640 2.00000
63 -4.0110 2.00000
64 -3.9118 2.00000
65 -3.8609 2.00000
66 -3.8108 2.00000
67 -3.6290 2.00000
68 -3.5084 2.00000
69 -3.4668 2.00000
70 -3.3484 2.00000
71 -3.3248 2.00000
72 -3.2914 2.00000
73 -3.1791 2.00000
74 -3.1019 2.00000
75 -2.9928 2.00000
76 -2.8044 2.00000
77 -2.6163 2.00000
78 -2.5455 2.00000
79 -2.3878 2.00000
80 -2.3751 2.00000
81 -2.2209 2.00000
82 -2.1821 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37237.29718-44357.26117 37951.17664 -39.50696 -64.03194 -25.30086
Hartree 40638.75536-38521.89545 41213.95944 14.30866 -12.81276 -17.54940
E(xc) -975.65741 -975.11326 -975.29822 -0.15183 -0.27853 0.13135
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Total -19.2282859 -16.0743233 -17.4828916 -1.0149621 4.1620360 -9.4939388
in kB -49.1260588 -41.0680471 -44.6667771 -2.5931113 10.6335233 -24.2559217
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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0.464E+02 -.626E+03 0.257E+02 -.490E+02 0.619E+03 -.291E+02 0.263E+01 0.693E+01 0.276E+01 -.363E-02 -.295E-02 -.106E-02
0.282E+02 0.844E+03 -.264E+02 -.345E+02 -.838E+03 0.329E+02 0.633E+01 -.652E+01 -.657E+01 0.195E-03 0.302E-02 -.584E-03
-.212E+02 0.835E+03 0.234E+02 0.263E+02 -.827E+03 -.286E+02 -.519E+01 -.825E+01 0.529E+01 -.109E-03 0.227E-02 0.325E-04
-.337E+02 -.627E+03 -.214E+02 0.373E+02 0.625E+03 0.230E+02 -.357E+01 0.331E+01 -.133E+01 -.188E-02 0.151E-02 0.456E-02
0.163E+02 0.372E+03 0.111E+02 -.174E+02 -.378E+03 -.115E+02 0.107E+01 0.592E+01 0.240E+00 -.131E-02 0.357E-02 -.652E-03
0.242E+02 -.156E+03 -.165E+02 -.280E+02 0.164E+03 0.201E+02 0.341E+01 -.801E+01 -.346E+01 -.111E-02 0.429E-02 0.103E-02
-.964E+01 -.173E+03 0.133E+02 0.121E+02 0.181E+03 -.146E+02 -.235E+01 -.825E+01 0.115E+01 -.123E-02 0.337E-02 0.125E-02
-.637E+01 0.372E+03 -.826E+01 0.750E+01 -.376E+03 0.776E+01 -.142E+01 0.363E+01 0.323E+00 0.378E-03 0.306E-02 0.150E-02
-.165E+02 0.132E+04 -.177E+02 0.281E+02 -.134E+04 0.291E+02 -.117E+02 0.222E+02 -.114E+02 -.145E-03 0.100E-04 -.846E-05
-.985E+02 -.101E+04 -.365E+02 0.104E+03 0.100E+04 0.613E+02 -.699E+01 0.863E+01 -.239E+02 -.444E-02 0.147E-01 -.204E-01
0.119E+03 -.110E+04 -.173E+02 -.128E+03 0.112E+04 0.244E+02 0.972E+01 -.211E+02 -.702E+01 -.929E-02 0.357E-02 0.934E-02
0.205E+02 0.132E+04 0.189E+02 -.325E+02 -.134E+04 -.306E+02 0.119E+02 0.217E+02 0.118E+02 -.901E-03 -.870E-06 -.124E-03
0.314E+01 -.622E+03 0.280E+02 -.115E+02 0.616E+03 -.338E+02 0.841E+01 0.708E+01 0.563E+01 -.316E-03 0.778E-02 0.100E-02
0.203E+02 0.839E+03 -.220E+02 -.249E+02 -.828E+03 0.265E+02 0.470E+01 -.105E+02 -.459E+01 -.725E-03 0.343E-02 0.126E-02
-.271E+02 0.845E+03 0.251E+02 0.326E+02 -.836E+03 -.307E+02 -.559E+01 -.994E+01 0.568E+01 0.213E-02 0.347E-02 -.189E-02
-.182E+02 -.645E+03 -.293E+02 0.231E+02 0.636E+03 0.379E+02 -.444E+01 0.895E+01 -.859E+01 -.321E-03 0.201E-02 -.221E-02
0.855E+01 0.391E+03 0.158E+02 -.109E+02 -.397E+03 -.179E+02 0.247E+01 0.609E+01 0.203E+01 0.102E-02 0.409E-02 0.414E-03
0.683E+01 -.172E+03 -.133E+02 -.806E+01 0.178E+03 0.152E+02 0.173E+01 -.644E+01 -.208E+01 -.206E-02 0.580E-02 0.247E-02
-.174E+02 -.143E+03 0.147E+02 0.210E+02 0.141E+03 -.197E+02 -.401E+01 0.229E+01 0.543E+01 -.143E-02 0.105E-01 0.276E-02
-.200E+02 0.387E+03 -.178E+02 0.213E+02 -.395E+03 0.218E+02 -.874E+00 0.776E+01 -.393E+01 -.555E-03 0.366E-02 -.145E-02
-.195E+02 0.132E+04 -.185E+02 0.307E+02 -.134E+04 0.299E+02 -.111E+02 0.220E+02 -.114E+02 0.960E-03 0.990E-03 0.910E-03
0.456E+02 -.121E+04 0.197E+02 -.325E+02 0.124E+04 -.326E+02 -.128E+02 -.244E+02 0.125E+02 -.491E-02 0.901E-02 0.513E-02
-.624E+02 -.120E+04 -.148E+02 0.487E+02 0.122E+04 0.296E+02 0.133E+02 -.222E+02 -.146E+02 0.293E-04 0.614E-02 0.455E-02
0.159E+02 0.132E+04 0.174E+02 -.268E+02 -.134E+04 -.284E+02 0.109E+02 0.225E+02 0.110E+02 0.106E-03 0.960E-03 -.546E-03
-.884E+02 -.123E+04 -.459E+02 0.945E+02 0.123E+04 0.898E+02 -.418E+01 0.129E+00 -.467E+02 -.257E-02 -.831E-03 -.221E-01
0.118E+03 -.147E+04 0.286E+02 -.125E+03 0.151E+04 -.517E+02 0.606E+01 -.345E+02 0.241E+02 0.465E-01 0.150E-01 -.810E-02
-.946E+01 -.232E+03 0.325E+02 0.764E+01 0.239E+03 -.369E+02 0.198E+01 -.615E+01 0.421E+01 0.251E-03 0.396E-03 0.139E-03
-.735E+02 -.200E+03 0.493E+02 0.778E+02 0.200E+03 -.528E+02 -.455E+01 0.444E+00 0.523E+01 -.266E-02 0.137E-02 0.260E-02
0.644E+02 -.227E+03 0.259E+02 -.708E+02 0.229E+03 -.295E+02 0.621E+01 -.186E+01 0.450E+01 0.329E-02 0.145E-03 0.213E-02
-----------------------------------------------------------------------------------------------
-.219E+02 0.362E+02 0.475E+02 0.156E-12 0.483E-12 0.213E-13 0.219E+02 -.362E+02 -.475E+02 0.181E-01 0.150E+00 -.180E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.99107 9.44887 1.39424 -0.027191 0.117218 -0.720791
1.74341 4.94032 3.42674 0.070806 0.137390 0.091204
8.04036 6.63105 1.33043 -0.113765 -0.089784 0.003527
1.73320 7.82646 3.41092 0.599618 -0.503586 0.041700
8.01309 4.03552 1.34487 0.020380 -0.009225 0.015053
1.64360 10.57273 3.44024 -0.817999 -1.770907 0.463422
3.94287 9.28429 1.19350 0.272041 -1.160253 -0.021047
5.92649 4.88723 3.42687 -0.127220 0.134627 -0.027389
3.79128 6.55743 1.35858 0.489825 0.901698 -0.459264
5.96051 7.69137 3.39854 -0.527175 -0.008931 0.091956
3.83337 4.01950 1.33300 0.001211 -0.170425 -0.054507
5.94147 10.26622 3.40274 -0.092588 -0.747675 -0.142996
0.90031 9.28690 2.61350 -0.046746 -0.206421 -0.630671
2.97666 5.17854 2.18854 0.031047 -0.301289 -0.061823
0.51920 5.18586 0.48683 -0.095720 -0.034382 0.084458
2.60952 9.24771 -0.00130 0.037871 0.836894 0.245654
0.92527 6.47046 2.60830 -0.081709 0.176906 -0.124984
3.00853 7.87259 2.11408 -0.333116 0.375222 0.065083
0.50760 7.90675 0.52897 0.087575 0.356107 -0.107589
2.57869 6.46863 0.06153 -0.286190 -0.073609 -0.176934
0.81546 3.64825 2.48527 0.008370 0.035090 0.006871
3.16904 10.45990 2.12418 -1.102437 1.885590 0.950922
0.46834 10.67351 0.47223 0.233798 -0.226395 0.066589
2.68434 3.64330 0.19322 -0.029347 -0.024926 -0.018631
5.12433 9.05150 2.55189 0.014618 0.816942 -0.253980
7.15253 5.16785 2.20665 0.080894 -0.054528 -0.057547
4.68882 5.16628 0.47643 -0.057139 -0.333631 0.061656
6.73041 9.11682 0.14564 0.447442 0.219412 0.042335
5.09336 6.44014 2.58590 0.154554 -0.535300 -0.052411
7.21628 7.88425 2.18950 0.500710 0.067926 -0.172570
4.66068 7.82826 0.46285 -0.372247 0.427232 0.351332
6.74399 6.44512 0.09342 0.428496 -0.327290 0.126473
4.96892 3.62248 2.47978 0.042718 -0.042325 0.055725
7.04296 10.71003 2.30746 0.305065 0.075518 -0.417120
4.82321 10.73202 0.31338 -0.405800 -0.102083 0.171532
6.87317 3.62500 0.20176 -0.040918 0.020958 -0.041218
2.43177 12.58911 0.64769 1.891057 -0.029620 -2.827798
1.48803 12.04334 2.67867 -0.856663 -0.953450 0.967376
2.91672 11.23336 1.55944 0.154098 0.378798 -0.182477
3.08601 12.52105 4.03500 -0.273895 0.544189 1.698765
1.65492 12.81431 0.07378 -0.184329 0.198317 0.950117
-----------------------------------------------------------------------------------
total drift: -0.025705 0.107706 -0.035346
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.2423577613 eV
energy without entropy= -291.2469335748 energy(sigma->0) = -291.24388303
d Force = 0.7266788E-02[-0.431E-03, 0.150E-01] d Energy = 0.7436916E-02-0.170E-03
d Force =-0.1278754E+02[-0.128E+02,-0.128E+02] d Ewald =-0.1278757E+02 0.248E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.3309714E+00 (-0.2522608E+02)
number of electron 208.0000024 magnetization
augmentation part 15.8522071 magnetization
free energy = -0.290911385349E+03 energy without entropy= -0.290916623114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.9062721E+00 (-0.9907865E+00)
number of electron 208.0000025 magnetization
augmentation part 15.8957523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7403
0.7403
free energy = -0.291817657400E+03 energy without entropy= -0.291823463045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4970381E-01 (-0.1363942E-01)
number of electron 208.0000025 magnetization
augmentation part 15.8664923 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1972
1.0947 1.2997
free energy = -0.291767953588E+03 energy without entropy= -0.291774026836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1908173E-01 (-0.1256710E-01)
number of electron 208.0000025 magnetization
augmentation part 15.8423668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
1.5140 0.9262 0.9262
free energy = -0.291748871859E+03 energy without entropy= -0.291755364456E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2516229E-03 (-0.3445243E-02)
number of electron 208.0000025 magnetization
augmentation part 15.8458539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
1.9706 1.0148 1.0148 0.7060
free energy = -0.291748620236E+03 energy without entropy= -0.291755578449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1104472E-02 (-0.6013467E-03)
number of electron 208.0000025 magnetization
augmentation part 15.8466959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2284
2.3450 0.9452 0.9452 0.9532 0.9532
free energy = -0.291747515763E+03 energy without entropy= -0.291754738620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4276812E-03 (-0.5738220E-04)
number of electron 208.0000025 magnetization
augmentation part 15.8475577 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
2.6063 1.4563 1.0199 1.0199 1.1426 0.7397
free energy = -0.291747088082E+03 energy without entropy= -0.291754614831E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1949315E-03 (-0.4994271E-04)
number of electron 208.0000025 magnetization
augmentation part 15.8475746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3721
2.7485 1.9859 0.9773 0.9773 1.1532 0.9797 0.7830
free energy = -0.291746893151E+03 energy without entropy= -0.291754725731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.5934442E-04 (-0.4555939E-04)
number of electron 208.0000025 magnetization
augmentation part 15.8474961 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3067
2.8314 2.0396 1.0119 1.0119 1.2260 0.9856 0.8100 0.5373
free energy = -0.291746952495E+03 energy without entropy= -0.291754936833E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.5165524E-04 (-0.1203001E-04)
number of electron 208.0000025 magnetization
augmentation part 15.8474263 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
2.7362 2.3631 0.7806 1.0292 1.0292 1.0416 1.0416 0.9450 0.9450
free energy = -0.291747004150E+03 energy without entropy= -0.291755041023E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.5344874E-04 (-0.1266107E-05)
number of electron 208.0000025 magnetization
augmentation part 15.8475660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
3.9841 2.5600 1.9106 1.0351 1.0351 0.9730 0.9730 1.0459 0.7780 0.8576
free energy = -0.291747057599E+03 energy without entropy= -0.291755141797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 12) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1191607E-03 (-0.4676838E-05)
number of electron 208.0000025 magnetization
augmentation part 15.8475556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
4.2784 2.4866 2.0973 1.0392 1.0392 1.0352 1.0352 1.1125 0.7510 0.9231
0.9231
free energy = -0.291747176760E+03 energy without entropy= -0.291755379680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 13) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3159371E-04 (-0.3943899E-05)
number of electron 208.0000025 magnetization
augmentation part 15.8473550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4809
4.5344 2.6559 2.0399 1.0379 1.0379 1.0509 1.0509 1.1802 0.9003 0.9003
0.7320 0.6498
free energy = -0.291747208354E+03 energy without entropy= -0.291755431528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 14) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1672209E-04 (-0.3660728E-06)
number of electron 208.0000025 magnetization
augmentation part 15.8473967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5110
5.0745 2.6008 2.0464 1.0122 1.0122 1.0187 1.0187 1.1593 1.1593 0.7582
0.9267 0.9281 0.9281
free energy = -0.291747225076E+03 energy without entropy= -0.291755447408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 15) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1804305E-04 (-0.1425737E-06)
number of electron 208.0000025 magnetization
augmentation part 15.8474339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6043
5.4919 3.0449 2.3118 1.8886 1.0354 1.0354 1.0530 1.0530 1.0781 1.0781
0.9165 0.9165 0.7788 0.7788
free energy = -0.291747243119E+03 energy without entropy= -0.291755466389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 16) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2465932E-04 (-0.1865720E-06)
number of electron 208.0000025 magnetization
augmentation part 15.8474524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6192
5.7260 3.2696 2.4049 1.7179 1.0406 1.0406 1.2867 1.2867 1.0568 1.0568
0.9968 0.8960 0.8960 0.8061 0.8061
free energy = -0.291747267778E+03 energy without entropy= -0.291755480403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 17) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5712916E-05 (-0.8500115E-07)
number of electron 208.0000025 magnetization
augmentation part 15.8474524 magnetization
free energy = -0.291747273491E+03 energy without entropy= -0.291755483007E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.1545 2 -89.7321 3 -89.2688 4 -89.3135 5 -89.1709
6 -89.2200 7 -89.5708 8 -89.8340 9 -89.4504 10 -89.2822
11 -89.2531 12 -88.6771 13 -74.9598 14 -75.3405 15 -75.2517
16 -74.8108 17 -74.3925 18 -74.5306 19 -74.3055 20 -74.4110
21 -73.8461 22 -74.9809 23 -73.2286 24 -73.8795 25 -75.0651
26 -75.1444 27 -75.3014 28 -74.9174 29 -74.5687 30 -74.4850
31 -75.0583 32 -74.5340 33 -73.9670 34 -73.6395 35 -73.8053
36 -73.9297 37 -74.8769 38 -78.9989 39 -38.2966 40 -38.5888
41 -38.0936
E-fermi : 0.2902 XC(G=0): -6.8985 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2877 2.00000
2 -21.7751 2.00000
3 -21.0906 2.00000
4 -20.7715 2.00000
5 -20.5158 2.00000
6 -20.0400 2.00000
7 -19.9339 2.00000
8 -19.7209 2.00000
9 -19.3968 2.00000
10 -19.0557 2.00000
11 -18.9512 2.00000
12 -18.7004 2.00000
13 -18.6192 2.00000
14 -18.2637 2.00000
15 -18.2129 2.00000
16 -18.0199 2.00000
17 -17.9056 2.00000
18 -17.7293 2.00000
19 -17.6566 2.00000
20 -17.5851 2.00000
21 -17.5455 2.00000
22 -17.4459 2.00000
23 -17.4264 2.00000
24 -17.3446 2.00000
25 -17.1701 2.00000
26 -16.9621 2.00000
27 -10.7162 2.00000
28 -10.2617 2.00000
29 -8.9818 2.00000
30 -8.9326 2.00000
31 -8.7050 2.00000
32 -8.4823 2.00000
33 -8.4303 2.00000
34 -8.0652 2.00000
35 -7.9930 2.00000
36 -7.5417 2.00000
37 -7.3264 2.00000
38 -7.1186 2.00000
39 -6.8807 2.00000
40 -6.6064 2.00000
41 -6.3124 2.00000
42 -6.2916 2.00000
43 -6.1306 2.00000
44 -6.0971 2.00000
45 -5.9983 2.00000
46 -5.8757 2.00000
47 -5.8374 2.00000
48 -5.8031 2.00000
49 -5.7217 2.00000
50 -5.5689 2.00000
51 -5.4990 2.00000
52 -5.4406 2.00000
53 -5.3304 2.00000
54 -5.2306 2.00000
55 -5.1335 2.00000
56 -5.1130 2.00000
57 -4.9870 2.00000
58 -4.7780 2.00000
59 -4.6976 2.00000
60 -4.6027 2.00000
61 -4.4735 2.00000
62 -4.3362 2.00000
63 -4.3203 2.00000
64 -4.2103 2.00000
65 -4.0242 2.00000
66 -3.9746 2.00000
67 -3.9452 2.00000
68 -3.8024 2.00000
69 -3.7449 2.00000
70 -3.6340 2.00000
71 -3.4285 2.00000
72 -3.3571 2.00000
73 -3.2862 2.00000
74 -3.1571 2.00000
75 -3.0760 2.00000
76 -2.9995 2.00000
77 -2.6016 2.00000
78 -2.4520 2.00000
79 -2.3629 2.00000
80 -2.3567 2.00000
81 -2.2453 2.00000
82 -2.1424 2.00000
83 -2.0330 2.00000
84 -1.9221 2.00000
85 -1.8566 2.00000
86 -1.7588 2.00000
87 -1.7050 2.00000
88 -1.5749 2.00000
89 -1.4585 2.00000
90 -1.4069 2.00000
91 -1.3581 2.00000
92 -1.2484 2.00000
93 -1.0314 2.00000
94 -0.9560 2.00000
95 -0.9023 2.00000
96 -0.7822 2.00000
97 -0.7355 2.00000
98 -0.6813 2.00000
99 -0.6326 2.00000
100 -0.5830 2.00000
101 -0.5354 2.00000
102 -0.4121 2.00001
103 -0.2991 2.00025
104 0.1780 1.80360
105 2.9658 -0.00000
106 4.1104 -0.00000
107 4.5475 -0.00000
108 5.5863 -0.00000
109 6.0376 0.00000
110 6.4589 0.00000
111 6.4939 0.00000
112 6.7813 0.00000
113 7.0406 0.00000
114 7.0785 0.00000
115 7.2277 0.00000
116 7.5271 0.00000
117 7.6441 0.00000
118 7.8791 0.00000
119 8.1548 0.00000
120 8.1997 0.00000
121 8.2881 0.00000
122 8.4569 0.00000
123 8.5844 0.00000
124 8.8037 0.00000
125 8.8616 0.00000
126 8.9790 0.00000
127 9.1840 0.00000
128 9.4216 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37226.74468-44317.36214 37862.77550 -22.07735 -62.27738 -0.88118
Hartree 40585.23002-38449.44667 41110.10832 31.02143 -13.62230 -8.99576
E(xc) -975.70404 -975.25606 -975.47200 -0.16937 -0.29807 0.09659
Local -80866.91985 79794.69613-82023.57570 -20.93522 62.10295 9.04364
n-local -311.71618 -311.85755 -311.00773 -1.69968 -0.09378 1.22016
augment 134.66179 129.82256 134.22999 1.11052 1.34832 -0.51370
Kinetic 3951.09362 3878.63244 3948.64624 13.12096 16.83370 -8.35888
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.3301299 -14.4914489 -18.0155281 0.3712931 3.9934373 -8.3891260
in kB -51.9411436 -37.0239851 -46.0276023 0.9486112 10.2027729 -21.4332519
external PRESSURE = -44.9975770 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
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0.000000000 0.000000000 4.173800000 0.000000000 0.000000000 0.239589822
length of vectors
8.347600000 17.998900000 4.173800000 0.119794911 0.055558951 0.239589822
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.362E+02 -.486E+03 -.154E+01 -.336E+02 0.491E+03 0.363E-01 -.249E+01 -.435E+01 0.115E+01 -.930E-04 0.383E-03 0.271E-05
0.122E+01 0.631E+03 0.202E+00 -.146E+01 -.630E+03 -.205E-01 0.218E+00 -.591E+00 -.249E+00 0.988E-04 0.573E-03 0.302E-04
0.209E+01 0.225E+03 0.236E+01 -.125E+01 -.218E+03 -.210E+01 -.612E+00 -.722E+01 -.264E+00 -.119E-03 0.662E-03 0.105E-04
0.337E+00 -.912E+02 0.126E+01 -.897E+00 0.869E+02 -.339E+00 0.571E+00 0.430E+01 -.837E+00 0.141E-03 0.614E-03 -.566E-05
-.112E+01 0.872E+03 0.120E+01 0.968E+00 -.862E+03 -.723E+00 0.235E+00 -.104E+02 -.471E+00 -.612E-04 0.457E-03 0.118E-04
-.311E+02 -.670E+03 -.184E+02 0.208E+02 0.665E+03 0.202E+02 0.102E+02 0.535E+01 -.146E+01 -.103E-05 0.220E-04 0.148E-04
-.326E+02 -.458E+03 0.106E+02 0.309E+02 0.458E+03 -.106E+02 0.106E+01 0.116E+01 0.507E+00 0.138E-03 0.264E-03 0.162E-04
-.110E+01 0.640E+03 -.103E+01 0.144E+01 -.640E+03 0.726E+00 -.241E+00 0.181E+00 0.266E+00 -.111E-03 0.668E-03 -.309E-04
-.333E+01 0.235E+03 0.336E+00 0.149E+01 -.229E+03 0.402E+00 0.175E+01 -.544E+01 -.935E+00 0.167E-03 0.763E-03 -.306E-04
-.571E+01 -.733E+02 -.329E+01 0.630E+01 0.678E+02 0.185E+01 -.301E+00 0.563E+01 0.139E+01 -.208E-03 0.662E-03 0.125E-04
0.833E+00 0.877E+03 -.111E+01 -.815E+00 -.867E+03 0.710E+00 -.255E+00 -.103E+02 0.534E+00 0.636E-04 0.542E-03 -.129E-04
-.335E+01 -.767E+03 0.326E+01 0.387E+01 0.760E+03 -.290E+01 -.233E+00 0.802E+01 -.537E+00 -.652E-04 -.997E-04 -.111E-04
0.445E+02 -.615E+03 0.269E+02 -.480E+02 0.606E+03 -.317E+02 0.327E+01 0.785E+01 0.408E+01 -.155E-03 0.287E-03 -.159E-03
0.273E+02 0.843E+03 -.254E+02 -.334E+02 -.836E+03 0.313E+02 0.614E+01 -.639E+01 -.613E+01 0.222E-03 0.973E-03 -.816E-04
-.233E+02 0.835E+03 0.242E+02 0.284E+02 -.827E+03 -.295E+02 -.513E+01 -.803E+01 0.535E+01 0.576E-04 0.756E-03 -.344E-04
-.405E+02 -.631E+03 -.261E+02 0.441E+02 0.630E+03 0.274E+02 -.357E+01 0.166E+01 -.888E+00 0.422E-03 0.223E-03 0.307E-03
0.147E+02 0.371E+03 0.114E+02 -.162E+02 -.377E+03 -.119E+02 0.155E+01 0.567E+01 0.332E+00 0.129E-04 0.895E-03 -.121E-04
0.192E+02 -.156E+03 -.160E+02 -.236E+02 0.164E+03 0.191E+02 0.456E+01 -.771E+01 -.320E+01 0.315E-03 0.849E-03 -.959E-04
-.104E+02 -.171E+03 0.146E+02 0.125E+02 0.179E+03 -.156E+02 -.197E+01 -.799E+01 0.865E+00 0.882E-04 0.869E-03 -.721E-04
-.113E+02 0.372E+03 -.111E+02 0.126E+02 -.377E+03 0.117E+02 -.116E+01 0.426E+01 -.522E+00 0.353E-03 0.952E-03 0.140E-03
-.168E+02 0.131E+04 -.181E+02 0.287E+02 -.134E+04 0.295E+02 -.119E+02 0.223E+02 -.114E+02 0.148E-04 0.606E-03 0.138E-04
-.108E+03 -.102E+04 -.287E+02 0.116E+03 0.101E+04 0.527E+02 -.909E+01 0.811E+01 -.240E+02 0.461E-03 -.984E-04 -.377E-03
0.117E+03 -.110E+04 -.249E+02 -.126E+03 0.112E+04 0.326E+02 0.898E+01 -.232E+02 -.715E+01 -.256E-03 0.139E-03 0.228E-03
0.212E+02 0.132E+04 0.191E+02 -.334E+02 -.134E+04 -.309E+02 0.122E+02 0.218E+02 0.118E+02 0.591E-04 0.678E-03 -.303E-04
0.443E+01 -.623E+03 0.280E+02 -.127E+02 0.616E+03 -.347E+02 0.811E+01 0.610E+01 0.640E+01 0.357E-04 0.495E-03 0.561E-04
0.217E+02 0.838E+03 -.238E+02 -.265E+02 -.828E+03 0.286E+02 0.468E+01 -.101E+02 -.479E+01 -.230E-03 0.814E-03 0.875E-04
-.267E+02 0.844E+03 0.260E+02 0.323E+02 -.835E+03 -.316E+02 -.550E+01 -.906E+01 0.545E+01 -.315E-04 0.109E-02 0.371E-05
-.942E+01 -.643E+03 -.259E+02 0.144E+02 0.633E+03 0.346E+02 -.487E+01 0.878E+01 -.886E+01 -.388E-03 0.562E-03 -.194E-03
0.997E+01 0.391E+03 0.148E+02 -.124E+02 -.398E+03 -.173E+02 0.252E+01 0.683E+01 0.254E+01 -.579E-04 0.110E-02 0.235E-05
0.152E+02 -.171E+03 -.174E+02 -.160E+02 0.179E+03 0.201E+02 0.547E+00 -.778E+01 -.254E+01 -.450E-03 0.797E-03 0.186E-03
-.209E+02 -.142E+03 0.185E+02 0.254E+02 0.141E+03 -.244E+02 -.468E+01 0.164E+01 0.595E+01 0.846E-04 0.826E-03 -.701E-04
-.142E+02 0.385E+03 -.146E+02 0.157E+02 -.393E+03 0.180E+02 -.164E+01 0.768E+01 -.354E+01 -.350E-03 0.106E-02 -.940E-04
-.198E+02 0.132E+04 -.189E+02 0.310E+02 -.134E+04 0.305E+02 -.111E+02 0.221E+02 -.116E+02 0.506E-04 0.743E-03 0.570E-04
0.583E+02 -.121E+04 0.169E+02 -.461E+02 0.124E+04 -.287E+02 -.125E+02 -.256E+02 0.119E+02 -.165E-03 -.158E-03 0.784E-04
-.622E+02 -.120E+04 -.163E+02 0.487E+02 0.122E+04 0.301E+02 0.134E+02 -.234E+02 -.138E+02 0.357E-04 -.335E-03 0.777E-04
0.160E+02 0.132E+04 0.178E+02 -.270E+02 -.134E+04 -.290E+02 0.109E+02 0.226E+02 0.111E+02 -.121E-03 0.657E-03 -.345E-04
-.912E+02 -.122E+04 -.521E+02 0.954E+02 0.123E+04 0.963E+02 -.450E+01 -.124E+01 -.456E+02 -.460E-03 -.957E-03 -.235E-03
0.122E+03 -.149E+04 0.396E+02 -.132E+03 0.152E+04 -.607E+02 0.982E+01 -.350E+02 0.215E+02 -.434E-03 -.352E-03 0.128E-03
-.987E+01 -.231E+03 0.352E+02 0.814E+01 0.238E+03 -.400E+02 0.170E+01 -.588E+01 0.473E+01 0.308E-04 -.886E-04 -.470E-05
-.749E+02 -.198E+03 0.548E+02 0.807E+02 0.198E+03 -.607E+02 -.534E+01 0.648E+00 0.617E+01 -.621E-04 -.221E-03 -.119E-04
0.638E+02 -.224E+03 0.208E+02 -.690E+02 0.226E+03 -.232E+02 0.612E+01 -.150E+01 0.364E+01 0.445E-04 -.255E-03 -.850E-05
-----------------------------------------------------------------------------------------------
-.215E+02 0.386E+02 0.430E+02 0.242E-12 -.108E-11 0.355E-13 0.215E+02 -.386E+02 -.431E+02 -.922E-03 0.184E-01 -.141E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.00290 9.45809 1.36590 0.136778 0.442904 -0.353204
1.74431 4.94435 3.42964 -0.020600 -0.081490 -0.066331
8.03654 6.62519 1.33037 0.232921 0.283550 -0.006257
1.74604 7.81643 3.41024 0.012555 0.021218 0.081526
8.01228 4.03563 1.34527 0.087732 -0.226062 0.005462
1.61951 10.53294 3.42027 -0.108475 -0.126948 0.363406
3.94410 9.26098 1.19333 -0.596328 0.942658 0.540893
5.92301 4.89198 3.42600 0.102610 -0.269035 -0.038905
3.80405 6.56628 1.34795 -0.084968 0.162273 -0.196509
5.95339 7.68391 3.39512 0.290508 0.113983 -0.055017
3.83588 4.01291 1.33028 -0.236133 -0.259855 0.137579
5.94252 10.23827 3.39468 0.289740 1.051752 -0.172812
0.90274 9.28823 2.59487 -0.191291 -1.103012 -0.719200
2.97654 5.16973 2.18793 0.112659 -0.003629 -0.135210
0.51674 5.18577 0.48883 0.019144 0.019231 0.002896
2.61391 9.27592 -0.00114 0.100727 -0.200704 0.432148
0.92415 6.47565 2.60578 0.050080 0.005014 -0.087661
3.00236 7.88069 2.11217 0.118222 0.080555 -0.122424
0.50998 7.91779 0.52404 0.140547 0.004723 -0.167045
2.57017 6.46746 0.05496 0.118794 -0.024927 0.072263
0.81573 3.64837 2.48519 -0.017111 0.069749 0.011903
3.14941 10.49681 2.18049 -0.476614 0.774014 -0.056710
0.48762 10.67659 0.45989 -0.241393 -0.641507 0.554275
2.68384 3.64208 0.19301 -0.021851 0.003847 -0.036554
5.12918 9.06729 2.54151 -0.186280 -0.245897 -0.310984
7.15520 5.16618 2.20428 -0.063983 0.059101 0.087524
4.68607 5.15701 0.47934 0.099150 0.082422 -0.125731
6.74367 9.12745 0.14790 0.087418 -0.387145 -0.234540
5.09725 6.42508 2.58383 0.098487 -0.140178 0.028227
7.23363 7.88517 2.18209 -0.171432 -0.075402 0.199013
4.65611 7.82955 0.46690 -0.088535 0.155103 0.041230
6.75612 6.43720 0.09774 -0.119262 -0.069055 -0.217794
4.96889 3.62102 2.48042 0.091674 -0.003799 0.071185
7.05766 10.71450 2.28674 -0.277123 -0.377566 0.120114
4.81499 10.73047 0.31159 -0.072151 -0.630740 0.072643
6.87282 3.62519 0.20126 -0.075469 0.069649 -0.053363
2.49196 12.61613 0.63532 -0.263196 0.140281 -1.383000
1.34938 12.00994 2.72702 -0.269979 -0.627138 0.384464
2.92995 11.23312 1.55637 -0.026756 0.693210 -0.091272
3.11284 12.53862 4.05550 0.540687 0.422129 0.248384
1.64635 12.81831 0.11240 0.878497 -0.103274 1.175389
-----------------------------------------------------------------------------------
total drift: -0.040672 0.036286 -0.045850
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.7472734910 eV
energy without entropy= -291.7554830068 energy(sigma->0) = -291.75001000
d Force = 0.5048039E+00[ 0.118E+00, 0.891E+00] d Energy = 0.5049157E+00-0.112E-03
d Force = 0.5902029E+02[ 0.584E+02, 0.596E+02] d Ewald = 0.5905437E+02-0.341E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.504916 1 .order -0.504804 -0.891191 -0.118416
(g-gl).g = 0.165E+01 g.g = 0.184E+01 gl.gl = 0.319E+01
g(Force) = 0.184E+01 g(Stress)= 0.000E+00 ortho = 0.839E-02
gamma = 0.51793
trial = 0.48414
opt step = 0.55833 (harmonic = 0.55833) maximal distance =0.06940885
next E = -291.756234 (d E = -0.51388)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1023989E-02 (-0.5991403E+00)
number of electron 208.0000047 magnetization
augmentation part 15.8494163 magnetization
free energy = -0.291746243789E+03 energy without entropy= -0.291754732483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1105456E-01 (-0.1263119E-01)
number of electron 208.0000047 magnetization
augmentation part 15.8492815 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
0.8672
free energy = -0.291757298348E+03 energy without entropy= -0.291766289757E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.6543423E-03 (-0.2481588E-03)
number of electron 208.0000047 magnetization
augmentation part 15.8482579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
1.1238 1.4150
free energy = -0.291756644006E+03 energy without entropy= -0.291766064156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.3508173E-03 (-0.8736548E-04)
number of electron 208.0000047 magnetization
augmentation part 15.8479762 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
2.1412 0.9653 0.8918
free energy = -0.291756293189E+03 energy without entropy= -0.291766199669E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1857109E-04 (-0.6115934E-04)
number of electron 208.0000047 magnetization
augmentation part 15.8476734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2261
2.2538 0.9847 0.9847 0.6814
free energy = -0.291756274618E+03 energy without entropy= -0.291766523595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1045759E-04 (-0.1735967E-04)
number of electron 208.0000047 magnetization
augmentation part 15.8478250 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
2.4885 1.0437 1.0437 0.9716 0.9716
free energy = -0.291756264160E+03 energy without entropy= -0.291766609823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.2282508E-04 (-0.1956797E-05)
number of electron 208.0000047 magnetization
augmentation part 15.8477938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
2.6516 1.8987 1.1371 0.9181 0.9042 0.9042
free energy = -0.291756241335E+03 energy without entropy= -0.291766717798E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.1546406E-04 (-0.1413867E-05)
number of electron 208.0000047 magnetization
augmentation part 15.8477594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
3.1485 2.2130 1.2123 0.9717 0.9717 0.9448 0.9448
free energy = -0.291756225871E+03 energy without entropy= -0.291766880099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2544657E-06 (-0.2118839E-05)
number of electron 208.0000047 magnetization
augmentation part 15.8477594 magnetization
free energy = -0.291756226125E+03 energy without entropy= -0.291767013157E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.1380 2 -89.7683 3 -89.2983 4 -89.3478 5 -89.2018
6 -89.1508 7 -89.6063 8 -89.8798 9 -89.5226 10 -89.3543
11 -89.2889 12 -88.6773 13 -74.9604 14 -75.3705 15 -75.2902
16 -74.8163 17 -74.4282 18 -74.6005 19 -74.3223 20 -74.4771
21 -73.8724 22 -74.9435 23 -73.1913 24 -73.9114 25 -75.1221
26 -75.1851 27 -75.3578 28 -74.9459 29 -74.6513 30 -74.5015
31 -75.1558 32 -74.5885 33 -74.0016 34 -73.5978 35 -73.7787
36 -73.9591 37 -74.8009 38 -78.9055 39 -38.2366 40 -38.6027
41 -37.9770
E-fermi : 0.2441 XC(G=0): -6.8981 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1936 2.00000
2 -21.8225 2.00000
3 -21.1260 2.00000
4 -20.8146 2.00000
5 -20.5421 2.00000
6 -20.0731 2.00000
7 -19.9728 2.00000
8 -19.7357 2.00000
9 -19.3555 2.00000
10 -19.0543 2.00000
11 -18.9827 2.00000
12 -18.7492 2.00000
13 -18.6650 2.00000
14 -18.3113 2.00000
15 -18.2431 2.00000
16 -18.0667 2.00000
17 -17.9627 2.00000
18 -17.7576 2.00000
19 -17.7005 2.00000
20 -17.6141 2.00000
21 -17.5786 2.00000
22 -17.4609 2.00000
23 -17.4127 2.00000
24 -17.3173 2.00000
25 -17.2009 2.00000
26 -16.9350 2.00000
27 -10.7619 2.00000
28 -10.2946 2.00000
29 -9.0261 2.00000
30 -8.9553 2.00000
31 -8.7376 2.00000
32 -8.5220 2.00000
33 -8.4642 2.00000
34 -8.1036 2.00000
35 -8.0356 2.00000
36 -7.5294 2.00000
37 -7.3435 2.00000
38 -7.1408 2.00000
39 -6.8620 2.00000
40 -6.5932 2.00000
41 -6.3267 2.00000
42 -6.3125 2.00000
43 -6.1668 2.00000
44 -6.1259 2.00000
45 -6.0389 2.00000
46 -5.9191 2.00000
47 -5.8569 2.00000
48 -5.8211 2.00000
49 -5.7532 2.00000
50 -5.5976 2.00000
51 -5.5362 2.00000
52 -5.4651 2.00000
53 -5.3524 2.00000
54 -5.2463 2.00000
55 -5.1689 2.00000
56 -5.1261 2.00000
57 -4.9962 2.00000
58 -4.7859 2.00000
59 -4.7064 2.00000
60 -4.6137 2.00000
61 -4.4943 2.00000
62 -4.3410 2.00000
63 -4.3390 2.00000
64 -4.2319 2.00000
65 -4.0430 2.00000
66 -3.9941 2.00000
67 -3.9641 2.00000
68 -3.8289 2.00000
69 -3.7632 2.00000
70 -3.6588 2.00000
71 -3.4559 2.00000
72 -3.3892 2.00000
73 -3.2908 2.00000
74 -3.1651 2.00000
75 -3.0628 2.00000
76 -3.0119 2.00000
77 -2.5755 2.00000
78 -2.4798 2.00000
79 -2.4030 2.00000
80 -2.3754 2.00000
81 -2.2478 2.00000
82 -2.1615 2.00000
83 -2.0578 2.00000
84 -1.9461 2.00000
85 -1.8647 2.00000
86 -1.7653 2.00000
87 -1.7086 2.00000
88 -1.5930 2.00000
89 -1.4735 2.00000
90 -1.4159 2.00000
91 -1.3750 2.00000
92 -1.2636 2.00000
93 -1.0394 2.00000
94 -0.9923 2.00000
95 -0.9314 2.00000
96 -0.8093 2.00000
97 -0.7496 2.00000
98 -0.6966 2.00000
99 -0.6614 2.00000
100 -0.6130 2.00000
101 -0.5408 2.00000
102 -0.4333 2.00002
103 -0.2926 2.00098
104 0.1472 1.72255
105 2.9342 -0.00000
106 4.1419 -0.00000
107 4.5171 -0.00000
108 5.6569 0.00000
109 6.0631 0.00000
110 6.4283 0.00000
111 6.4928 0.00000
112 6.7649 0.00000
113 7.0141 0.00000
114 7.0571 0.00000
115 7.2483 0.00000
116 7.4953 0.00000
117 7.6348 0.00000
118 7.9027 0.00000
119 8.1333 0.00000
120 8.1868 0.00000
121 8.2747 0.00000
122 8.4764 0.00000
123 8.5787 0.00000
124 8.7820 0.00000
125 8.8396 0.00000
126 8.9653 0.00000
127 9.1700 0.00000
128 9.3350 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.1938 2.00000
2 -21.6388 2.00000
3 -21.3739 2.00000
4 -20.9576 2.00000
5 -20.7114 2.00000
6 -19.7715 2.00000
7 -19.5305 2.00000
8 -19.4762 2.00000
9 -19.4218 2.00000
10 -19.3008 2.00000
11 -19.1227 2.00000
12 -18.9065 2.00000
13 -18.6051 2.00000
14 -18.4852 2.00000
15 -18.2187 2.00000
16 -18.1415 2.00000
17 -17.9412 2.00000
18 -17.8328 2.00000
19 -17.6808 2.00000
20 -17.5489 2.00000
21 -17.5122 2.00000
22 -17.3871 2.00000
23 -17.3779 2.00000
24 -17.3119 2.00000
25 -17.2815 2.00000
26 -16.9483 2.00000
27 -10.2604 2.00000
28 -10.0864 2.00000
29 -9.8645 2.00000
30 -9.6067 2.00000
31 -8.8725 2.00000
32 -8.6380 2.00000
33 -7.7161 2.00000
34 -7.5235 2.00000
35 -7.4165 2.00000
36 -7.2347 2.00000
37 -7.1672 2.00000
38 -7.1139 2.00000
39 -7.0466 2.00000
40 -6.8530 2.00000
41 -6.7987 2.00000
42 -6.7263 2.00000
43 -6.5644 2.00000
44 -6.3227 2.00000
45 -6.1702 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37224.92672-44311.27529 37849.57126 -19.50559 -61.79362 2.67683
Hartree 40576.67667-38437.97516 41094.06419 33.46565 -13.79390 -7.63823
E(xc) -975.71592 -975.28200 -975.50108 -0.17173 -0.30275 0.09157
Local -80856.33163 79776.79240-81994.18556 -25.88326 62.06642 4.12861
n-local -311.64122 -311.83418 -310.93073 -1.65605 -0.03134 1.43380
augment 134.63146 129.85037 134.21908 1.11902 1.31899 -0.51759
Kinetic 3950.74018 3879.26303 3948.56417 13.19748 16.54342 -8.43659
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4338943 -14.1809712 -17.9188241 0.5655258 4.0072213 -8.2616000
in kB -52.2062497 -36.2307503 -45.7805347 1.4448533 10.2379895 -21.1074377
external PRESSURE = -44.7391782 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
8.347600000 0.000000000 0.000000000 0.119794911 0.000000000 0.000000000
0.000000000 17.998900000 0.000000000 0.000000000 0.055558951 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.366E+02 -.486E+03 -.185E+01 -.340E+02 0.491E+03 0.279E+00 -.249E+01 -.447E+01 0.127E+01 -.875E-03 -.467E-02 0.388E-04
0.124E+01 0.631E+03 0.238E+00 -.147E+01 -.630E+03 -.853E-01 0.200E+00 -.602E+00 -.245E+00 -.310E-03 -.335E-02 -.347E-03
0.186E+01 0.225E+03 0.247E+01 -.107E+01 -.218E+03 -.217E+01 -.508E+00 -.719E+01 -.308E+00 0.220E-03 -.398E-02 0.260E-03
-.694E-01 -.912E+02 0.996E+00 -.561E+00 0.869E+02 -.691E-01 0.550E+00 0.442E+01 -.841E+00 -.259E-03 -.470E-02 0.392E-03
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-.324E+02 -.670E+03 -.182E+02 0.220E+02 0.664E+03 0.200E+02 0.104E+02 0.550E+01 -.140E+01 0.288E-03 -.351E-02 0.175E-03
-.318E+02 -.458E+03 0.972E+01 0.302E+02 0.458E+03 -.984E+01 0.876E+00 0.145E+01 0.708E+00 0.364E-04 -.326E-02 -.177E-03
-.112E+01 0.640E+03 -.109E+01 0.147E+01 -.640E+03 0.789E+00 -.220E+00 0.172E+00 0.263E+00 0.566E-03 -.345E-02 0.149E-03
-.301E+01 0.234E+03 0.947E-01 0.120E+01 -.229E+03 0.610E+00 0.163E+01 -.550E+01 -.861E+00 -.747E-03 -.465E-02 0.113E-03
-.548E+01 -.732E+02 -.325E+01 0.616E+01 0.677E+02 0.176E+01 -.271E+00 0.565E+01 0.141E+01 0.100E-02 -.362E-02 -.332E-03
0.895E+00 0.877E+03 -.113E+01 -.908E+00 -.867E+03 0.756E+00 -.260E+00 -.103E+02 0.546E+00 -.568E-03 -.172E-02 0.162E-03
-.321E+01 -.766E+03 0.323E+01 0.373E+01 0.760E+03 -.287E+01 -.162E+00 0.820E+01 -.537E+00 -.867E-04 -.395E-02 0.194E-03
0.442E+02 -.614E+03 0.271E+02 -.478E+02 0.604E+03 -.321E+02 0.337E+01 0.797E+01 0.429E+01 -.108E-02 -.740E-02 0.778E-03
0.272E+02 0.842E+03 -.252E+02 -.332E+02 -.836E+03 0.311E+02 0.611E+01 -.637E+01 -.606E+01 -.978E-03 -.307E-02 -.637E-03
-.236E+02 0.835E+03 0.243E+02 0.288E+02 -.827E+03 -.297E+02 -.512E+01 -.800E+01 0.536E+01 0.829E-03 -.504E-02 -.482E-03
-.415E+02 -.632E+03 -.268E+02 0.452E+02 0.630E+03 0.281E+02 -.358E+01 0.136E+01 -.828E+00 0.630E-03 -.962E-02 0.232E-02
0.145E+02 0.371E+03 0.115E+02 -.160E+02 -.377E+03 -.119E+02 0.163E+01 0.563E+01 0.346E+00 -.260E-03 -.605E-02 0.131E-03
0.184E+02 -.156E+03 -.160E+02 -.230E+02 0.164E+03 0.190E+02 0.474E+01 -.769E+01 -.316E+01 0.869E-03 -.575E-02 -.696E-03
-.106E+02 -.171E+03 0.148E+02 0.126E+02 0.179E+03 -.158E+02 -.191E+01 -.796E+01 0.821E+00 0.290E-03 -.669E-02 -.115E-03
-.120E+02 0.372E+03 -.115E+02 0.133E+02 -.377E+03 0.123E+02 -.113E+01 0.435E+01 -.652E+00 0.793E-03 -.485E-02 0.187E-02
-.169E+02 0.131E+04 -.181E+02 0.287E+02 -.134E+04 0.295E+02 -.119E+02 0.223E+02 -.114E+02 0.120E-03 -.249E-02 0.490E-03
-.109E+03 -.102E+04 -.275E+02 0.118E+03 0.101E+04 0.514E+02 -.941E+01 0.799E+01 -.240E+02 0.414E-02 -.100E-01 -.951E-02
0.116E+03 -.110E+04 -.262E+02 -.125E+03 0.112E+04 0.340E+02 0.888E+01 -.236E+02 -.715E+01 -.290E-02 -.516E-02 0.287E-02
0.213E+02 0.132E+04 0.191E+02 -.335E+02 -.134E+04 -.310E+02 0.122E+02 0.218E+02 0.118E+02 -.133E-02 -.292E-02 -.358E-03
0.467E+01 -.623E+03 0.280E+02 -.130E+02 0.616E+03 -.349E+02 0.806E+01 0.593E+01 0.652E+01 0.435E-04 -.821E-02 0.161E-02
0.220E+02 0.838E+03 -.240E+02 -.267E+02 -.828E+03 0.290E+02 0.467E+01 -.101E+02 -.482E+01 0.532E-03 -.493E-02 0.115E-02
-.267E+02 0.844E+03 0.261E+02 0.323E+02 -.834E+03 -.317E+02 -.548E+01 -.893E+01 0.541E+01 0.106E-03 -.311E-02 -.371E-03
-.807E+01 -.642E+03 -.254E+02 0.130E+02 0.633E+03 0.341E+02 -.493E+01 0.873E+01 -.890E+01 -.267E-02 -.738E-02 -.240E-02
0.102E+02 0.391E+03 0.146E+02 -.126E+02 -.398E+03 -.172E+02 0.253E+01 0.693E+01 0.262E+01 0.757E-04 -.157E-02 0.594E-03
0.165E+02 -.171E+03 -.180E+02 -.172E+02 0.179E+03 0.208E+02 0.372E+00 -.800E+01 -.260E+01 -.287E-02 -.488E-02 0.270E-02
-.214E+02 -.142E+03 0.190E+02 0.261E+02 0.141E+03 -.251E+02 -.479E+01 0.152E+01 0.603E+01 0.136E-02 -.442E-02 -.137E-02
-.133E+02 0.385E+03 -.142E+02 0.149E+02 -.392E+03 0.174E+02 -.175E+01 0.766E+01 -.347E+01 -.144E-02 -.280E-02 -.192E-02
-.199E+02 0.132E+04 -.190E+02 0.311E+02 -.134E+04 0.306E+02 -.111E+02 0.222E+02 -.116E+02 0.870E-03 -.346E-02 0.505E-03
0.602E+02 -.121E+04 0.166E+02 -.482E+02 0.123E+04 -.282E+02 -.124E+02 -.258E+02 0.118E+02 -.256E-02 -.522E-02 0.341E-02
-.622E+02 -.120E+04 -.165E+02 0.487E+02 0.122E+04 0.302E+02 0.134E+02 -.236E+02 -.136E+02 0.103E-02 -.551E-02 0.923E-03
0.160E+02 0.132E+04 0.179E+02 -.270E+02 -.134E+04 -.291E+02 0.109E+02 0.226E+02 0.111E+02 0.335E-03 -.302E-02 -.638E-03
-.911E+02 -.122E+04 -.528E+02 0.950E+02 0.123E+04 0.971E+02 -.451E+01 -.145E+01 -.455E+02 -.108E-01 -.507E-02 0.296E-02
0.122E+03 -.149E+04 0.410E+02 -.133E+03 0.152E+04 -.617E+02 0.104E+02 -.350E+02 0.210E+02 0.758E-02 -.113E-02 -.390E-02
-.995E+01 -.231E+03 0.356E+02 0.825E+01 0.238E+03 -.405E+02 0.166E+01 -.582E+01 0.480E+01 0.692E-04 -.768E-03 -.614E-03
-.751E+02 -.198E+03 0.556E+02 0.813E+02 0.197E+03 -.620E+02 -.547E+01 0.684E+00 0.632E+01 -.945E-04 -.695E-03 -.195E-03
0.636E+02 -.224E+03 0.200E+02 -.686E+02 0.225E+03 -.223E+02 0.609E+01 -.144E+01 0.351E+01 0.262E-04 -.617E-03 0.393E-03
-----------------------------------------------------------------------------------------------
-.215E+02 0.394E+02 0.424E+02 -.156E-12 -.284E-13 0.213E-13 0.214E+02 -.392E+02 -.425E+02 -.769E-02 -.175E+00 0.195E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.00471 9.45950 1.36156 0.157129 0.511822 -0.296700
1.74445 4.94496 3.43009 -0.033321 -0.118978 -0.091312
8.03596 6.62430 1.33036 0.283038 0.340800 -0.005776
1.74801 7.81490 3.41014 -0.079580 0.114584 0.087776
8.01216 4.03564 1.34533 0.097724 -0.261646 0.004201
1.61582 10.52684 3.41721 -0.003347 0.164048 0.366717
3.94428 9.25741 1.19331 -0.703307 1.243106 0.595217
5.92247 4.89270 3.42587 0.137722 -0.333329 -0.040416
3.80601 6.56764 1.34632 -0.169315 0.052053 -0.154843
5.95230 7.68277 3.39459 0.413210 0.143946 -0.075706
3.83627 4.01190 1.32986 -0.271981 -0.276411 0.169006
5.94268 10.23399 3.39345 0.357743 1.339041 -0.171206
0.90312 9.28844 2.59202 -0.220977 -1.262155 -0.745248
2.97653 5.16838 2.18783 0.122781 0.040441 -0.144023
0.51636 5.18576 0.48914 0.038353 0.029151 -0.010200
2.61458 9.28024 -0.00111 0.115953 -0.369257 0.464781
0.92398 6.47645 2.60539 0.069883 -0.023008 -0.082219
3.00142 7.88193 2.11187 0.185686 0.030267 -0.150365
0.51034 7.91948 0.52328 0.151748 -0.054464 -0.178319
2.56886 6.46728 0.05395 0.181157 -0.021580 0.110320
0.81577 3.64839 2.48518 -0.019970 0.075594 0.013099
3.14640 10.50247 2.18911 -0.410424 0.656247 -0.198781
0.49057 10.67707 0.45800 -0.312709 -0.713844 0.639197
2.68377 3.64190 0.19298 -0.021400 0.008518 -0.039954
5.12992 9.06970 2.53992 -0.225617 -0.419636 -0.328253
7.15560 5.16592 2.20391 -0.085325 0.077505 0.109848
4.68565 5.15559 0.47978 0.124346 0.147971 -0.155713
6.74570 9.12908 0.14824 0.031786 -0.485910 -0.276965
5.09785 6.42277 2.58351 0.089386 -0.082482 0.039517
7.23629 7.88531 2.18096 -0.271572 -0.103441 0.253581
4.65540 7.82975 0.46752 -0.043105 0.106293 -0.008943
6.75798 6.43598 0.09840 -0.201771 -0.033987 -0.269801
4.96888 3.62080 2.48052 0.099870 0.002059 0.073947
7.05992 10.71518 2.28357 -0.364282 -0.451917 0.198554
4.81374 10.73024 0.31132 -0.022153 -0.713602 0.058620
6.87277 3.62522 0.20118 -0.080368 0.077190 -0.055681
2.50118 12.62027 0.63343 -0.640079 0.175462 -1.124684
1.32813 12.00482 2.73443 -0.182447 -0.583958 0.308154
2.93198 11.23308 1.55590 -0.048199 0.724293 -0.065070
3.11696 12.54131 4.05864 0.702105 0.394701 -0.021828
1.64503 12.81892 0.11832 1.051628 -0.145488 1.199469
-----------------------------------------------------------------------------------
total drift: -0.057823 0.030222 -0.044070
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.7562261253 eV
energy without entropy= -291.7670131573 energy(sigma->0) = -291.75982180
d Force = 0.8984278E-02[-0.177E-03, 0.181E-01] d Energy = 0.8952634E-02 0.316E-04
d Force = 0.8935202E+01[ 0.892E+01, 0.895E+01] d Ewald = 0.8935329E+01-0.127E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.8886960E-01 (-0.7769448E+01)
number of electron 208.0000032 magnetization
augmentation part 15.8862440 magnetization
free energy = -0.291845095471E+03 energy without entropy= -0.291852157759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1700876E+00 (-0.1974865E+00)
number of electron 208.0000032 magnetization
augmentation part 15.8864753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8499
0.8499
free energy = -0.292015183032E+03 energy without entropy= -0.292021362720E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9833354E-02 (-0.4394258E-02)
number of electron 208.0000032 magnetization
augmentation part 15.8740108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
1.1917 1.1917
free energy = -0.292005349678E+03 energy without entropy= -0.292011276978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.5021242E-02 (-0.1177534E-02)
number of electron 208.0000032 magnetization
augmentation part 15.8736216 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
2.0776 0.9412 0.9412
free energy = -0.292000328436E+03 energy without entropy= -0.292006120322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.6779979E-03 (-0.5460025E-03)
number of electron 208.0000032 magnetization
augmentation part 15.8724420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3772
2.3416 0.8894 1.1390 1.1390
free energy = -0.291999650438E+03 energy without entropy= -0.292005367978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.6269151E-05 (-0.3772982E-03)
number of electron 208.0000032 magnetization
augmentation part 15.8723541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3184
2.4356 0.9915 0.9915 1.0868 1.0868
free energy = -0.291999644169E+03 energy without entropy= -0.292005371180E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.8581593E-04 (-0.5179795E-04)
number of electron 208.0000032 magnetization
augmentation part 15.8723868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.2760 1.4222 0.9279 1.2162 1.1664 1.1664
free energy = -0.291999558353E+03 energy without entropy= -0.292005299902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.7094269E-04 (-0.8872421E-05)
number of electron 208.0000032 magnetization
augmentation part 15.8725394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4385
2.7833 2.1610 1.0874 1.0874 1.0989 0.9260 0.9260
free energy = -0.291999487411E+03 energy without entropy= -0.292005244484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.3016084E-04 (-0.5052259E-05)
number of electron 208.0000032 magnetization
augmentation part 15.8726814 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4138
2.7439 1.8474 1.1644 1.1644 1.2591 1.2591 0.9361 0.9361
free energy = -0.291999457250E+03 energy without entropy= -0.292005236066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1571732E-04 (-0.1135064E-04)
number of electron 208.0000032 magnetization
augmentation part 15.8728835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
2.9245 2.1186 1.1584 1.1584 1.0396 1.0396 0.9017 0.9628 0.9628
free energy = -0.291999472967E+03 energy without entropy= -0.292005263654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1840090E-07 (-0.1451764E-05)
number of electron 208.0000032 magnetization
augmentation part 15.8728835 magnetization
free energy = -0.291999472986E+03 energy without entropy= -0.292005266082E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.1255 2 -89.6453 3 -89.1334 4 -89.2850 5 -89.0740
6 -89.2758 7 -89.5923 8 -89.6379 9 -89.3320 10 -89.1592
11 -89.1483 12 -88.8117 13 -74.9768 14 -75.1932 15 -75.1238
16 -74.9150 17 -74.2834 18 -74.5227 19 -74.2263 20 -74.3707
21 -73.7786 22 -75.1440 23 -73.4659 24 -73.8059 25 -74.9735
26 -74.9396 27 -75.0858 28 -74.8815 29 -74.3699 30 -74.2916
31 -74.8739 32 -74.3419 33 -73.8444 34 -73.8005 35 -73.8986
36 -73.8183 37 -75.0299 38 -78.9864 39 -38.4319 40 -39.0589
41 -38.7158
E-fermi : 0.3895 XC(G=0): -6.9256 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3178 2.00000
2 -21.6421 2.00000
3 -20.9797 2.00000
4 -20.6065 2.00000
5 -20.4678 2.00000
6 -20.0120 2.00000
7 -19.8609 2.00000
8 -19.7897 2.00000
9 -19.5852 2.00000
10 -19.0395 2.00000
11 -18.7682 2.00000
12 -18.5682 2.00000
13 -18.5457 2.00000
14 -18.3067 2.00000
15 -18.0911 2.00000
16 -17.9525 2.00000
17 -17.7474 2.00000
18 -17.6294 2.00000
19 -17.5835 2.00000
20 -17.5775 2.00000
21 -17.4926 2.00000
22 -17.4368 2.00000
23 -17.4266 2.00000
24 -17.3238 2.00000
25 -17.2135 2.00000
26 -17.0847 2.00000
27 -10.5839 2.00000
28 -10.2216 2.00000
29 -8.9002 2.00000
30 -8.7970 2.00000
31 -8.6740 2.00000
32 -8.3925 2.00000
33 -8.3316 2.00000
34 -7.9690 2.00000
35 -7.8837 2.00000
36 -7.6576 2.00000
37 -7.2913 2.00000
38 -7.2461 2.00000
39 -7.0828 2.00000
40 -6.8147 2.00000
41 -6.2866 2.00000
42 -6.2300 2.00000
43 -6.0203 2.00000
44 -5.9652 2.00000
45 -5.8729 2.00000
46 -5.8234 2.00000
47 -5.7709 2.00000
48 -5.6953 2.00000
49 -5.6381 2.00000
50 -5.5084 2.00000
51 -5.4160 2.00000
52 -5.3694 2.00000
53 -5.2511 2.00000
54 -5.1893 2.00000
55 -5.0850 2.00000
56 -5.0485 2.00000
57 -4.9252 2.00000
58 -4.7091 2.00000
59 -4.6349 2.00000
60 -4.5275 2.00000
61 -4.3896 2.00000
62 -4.3331 2.00000
63 -4.2741 2.00000
64 -4.1396 2.00000
65 -3.9620 2.00000
66 -3.9366 2.00000
67 -3.8993 2.00000
68 -3.7000 2.00000
69 -3.6694 2.00000
70 -3.5813 2.00000
71 -3.3638 2.00000
72 -3.3464 2.00000
73 -3.2126 2.00000
74 -3.1051 2.00000
75 -3.0368 2.00000
76 -3.0086 2.00000
77 -2.6833 2.00000
78 -2.4055 2.00000
79 -2.3606 2.00000
80 -2.2611 2.00000
81 -2.1976 2.00000
82 -2.0738 2.00000
83 -2.0159 2.00000
84 -1.8736 2.00000
85 -1.8174 2.00000
86 -1.7764 2.00000
87 -1.6891 2.00000
88 -1.5290 2.00000
89 -1.4413 2.00000
90 -1.3502 2.00000
91 -1.3339 2.00000
92 -1.2124 2.00000
93 -1.0780 2.00000
94 -0.8589 2.00000
95 -0.8289 2.00000
96 -0.7515 2.00000
97 -0.6957 2.00000
98 -0.6663 2.00000
99 -0.5882 2.00000
100 -0.5256 2.00000
101 -0.5024 2.00000
102 -0.3530 2.00000
103 -0.3411 2.00000
104 0.2604 1.87868
105 3.0208 -0.00000
106 3.9796 -0.00000
107 4.5733 -0.00000
108 5.5204 -0.00000
109 5.9700 0.00000
110 6.5243 0.00000
111 6.5432 0.00000
112 6.7915 0.00000
113 7.0551 0.00000
114 7.1158 0.00000
115 7.1859 0.00000
116 7.6200 0.00000
117 7.6969 0.00000
118 7.8819 0.00000
119 8.1720 0.00000
120 8.2294 0.00000
121 8.2829 0.00000
122 8.3984 0.00000
123 8.5464 0.00000
124 8.8350 0.00000
125 8.9273 0.00000
126 9.0111 0.00000
127 9.2143 0.00000
128 9.4226 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.3182 2.00000
2 -21.4321 2.00000
3 -21.2301 2.00000
4 -20.7914 2.00000
5 -20.6444 2.00000
6 -19.9001 2.00000
7 -19.6088 2.00000
8 -19.3607 2.00000
9 -19.3388 2.00000
10 -19.2079 2.00000
11 -19.0672 2.00000
12 -18.7748 2.00000
13 -18.4837 2.00000
14 -18.2997 2.00000
15 -18.1846 2.00000
16 -18.0041 2.00000
17 -17.7920 2.00000
18 -17.7132 2.00000
19 -17.6139 2.00000
20 -17.5242 2.00000
21 -17.4114 2.00000
22 -17.3904 2.00000
23 -17.3296 2.00000
24 -17.2581 2.00000
25 -17.2160 2.00000
26 -17.1847 2.00000
27 -10.0445 2.00000
28 -9.9407 2.00000
29 -9.7256 2.00000
30 -9.6157 2.00000
31 -8.7763 2.00000
32 -8.4988 2.00000
33 -7.7245 2.00000
34 -7.6161 2.00000
35 -7.3437 2.00000
36 -7.2723 2.00000
37 -7.1140 2.00000
38 -7.0154 2.00000
39 -6.9662 2.00000
40 -6.8467 2.00000
41 -6.7001 2.00000
42 -6.6109 2.00000
43 -6.5854 2.00000
44 -6.2786 2.00000
45 -6.1107 2.00000
46 -5.8673 2.00000
47 -5.8540 2.00000
48 -5.7461 2.00000
49 -5.6648 2.00000
50 -5.5812 2.00000
51 -5.5092 2.00000
52 -5.3476 2.00000
53 -5.2131 2.00000
54 -5.1557 2.00000
55 -4.9958 2.00000
56 -4.8727 2.00000
57 -4.7735 2.00000
58 -4.7019 2.00000
59 -4.6474 2.00000
60 -4.4756 2.00000
61 -4.4539 2.00000
62 -4.1928 2.00000
63 -4.0868 2.00000
64 -4.0041 2.00000
65 -3.9197 2.00000
66 -3.8446 2.00000
67 -3.7188 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37267.12029-44340.44420 37848.11589 -11.26291 -70.59776 6.94323
Hartree 40615.75455-38468.83899 41111.66144 41.71329 -12.93235 -2.61725
E(xc) -975.84332 -975.42981 -975.73628 -0.17189 -0.26010 0.10237
Local -80933.25415 79835.01752-82010.77074 -42.95434 69.03570 -5.54786
n-local -312.63115 -313.76113 -311.59183 -1.53344 -1.05246 1.06532
augment 134.62424 130.24271 134.48935 1.16565 1.39483 -0.49987
Kinetic 3948.65782 3881.97388 3950.02962 13.51828 17.19916 -7.64584
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2918650 -14.9601785 -17.5226955 0.4746297 2.7870233 -8.1998987
in kB -49.2884961 -38.2215352 -44.7684716 1.2126243 7.1205240 -20.9497981
external PRESSURE = -44.0928343 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.133E+01 -.746E+02 -.403E+01 0.233E+01 0.686E+02 0.246E+01 -.830E+00 0.589E+01 0.151E+01 -.577E-03 0.485E-02 0.830E-05
-.195E+00 0.878E+03 -.992E+00 0.127E+00 -.868E+03 0.602E+00 0.145E+00 -.102E+02 0.447E+00 0.267E-03 0.208E-02 -.603E-04
0.133E+01 -.769E+03 0.430E+00 -.472E+00 0.761E+03 -.570E+00 -.104E+01 0.758E+01 0.267E+00 -.581E-03 0.892E-02 0.122E-03
0.380E+02 -.607E+03 0.217E+02 -.408E+02 0.598E+03 -.268E+02 0.306E+01 0.895E+01 0.525E+01 0.186E-02 0.144E-01 0.552E-02
0.270E+02 0.842E+03 -.257E+02 -.327E+02 -.835E+03 0.316E+02 0.573E+01 -.675E+01 -.593E+01 -.379E-03 0.723E-02 0.115E-02
-.235E+02 0.835E+03 0.241E+02 0.283E+02 -.827E+03 -.293E+02 -.479E+01 -.805E+01 0.517E+01 -.272E-03 0.570E-02 -.231E-03
-.424E+02 -.634E+03 -.232E+02 0.460E+02 0.632E+03 0.240E+02 -.387E+01 0.215E+01 -.655E+00 -.934E-03 0.811E-02 -.232E-02
0.130E+02 0.373E+03 0.111E+02 -.145E+02 -.379E+03 -.114E+02 0.165E+01 0.564E+01 0.217E+00 0.238E-03 0.505E-02 0.819E-03
0.158E+02 -.157E+03 -.182E+02 -.203E+02 0.164E+03 0.211E+02 0.457E+01 -.695E+01 -.290E+01 0.857E-03 0.564E-02 0.135E-02
-.910E+01 -.169E+03 0.153E+02 0.107E+02 0.177E+03 -.160E+02 -.150E+01 -.785E+01 0.496E+00 -.128E-02 0.494E-02 0.385E-03
-.132E+02 0.373E+03 -.105E+02 0.144E+02 -.378E+03 0.112E+02 -.113E+01 0.471E+01 -.674E+00 0.180E-03 0.633E-02 -.706E-03
-.171E+02 0.131E+04 -.183E+02 0.289E+02 -.134E+04 0.299E+02 -.118E+02 0.219E+02 -.115E+02 -.321E-03 0.227E-02 -.424E-03
-.112E+03 -.103E+04 -.271E+02 0.121E+03 0.102E+04 0.511E+02 -.954E+01 0.758E+01 -.243E+02 0.366E-02 0.824E-02 -.360E-02
0.111E+03 -.110E+04 -.244E+02 -.118E+03 0.112E+04 0.313E+02 0.759E+01 -.242E+02 -.662E+01 0.105E-02 0.179E-01 -.347E-02
0.213E+02 0.132E+04 0.195E+02 -.335E+02 -.134E+04 -.315E+02 0.121E+02 0.215E+02 0.120E+02 0.587E-03 0.250E-02 0.431E-03
0.411E+01 -.623E+03 0.245E+02 -.110E+02 0.616E+03 -.306E+02 0.693E+01 0.675E+01 0.611E+01 0.104E-02 0.953E-02 0.294E-02
0.206E+02 0.838E+03 -.221E+02 -.252E+02 -.828E+03 0.266E+02 0.460E+01 -.105E+02 -.454E+01 0.645E-03 0.593E-02 -.141E-02
-.251E+02 0.843E+03 0.248E+02 0.305E+02 -.835E+03 -.299E+02 -.539E+01 -.887E+01 0.512E+01 -.912E-03 0.622E-02 0.141E-02
-.236E+01 -.640E+03 -.242E+02 0.651E+01 0.630E+03 0.323E+02 -.427E+01 0.942E+01 -.856E+01 -.288E-02 0.102E-01 0.205E-03
0.123E+02 0.391E+03 0.151E+02 -.148E+02 -.398E+03 -.177E+02 0.245E+01 0.708E+01 0.263E+01 -.116E-02 0.839E-02 -.480E-03
0.191E+02 -.171E+03 -.158E+02 -.192E+02 0.179E+03 0.183E+02 -.143E+00 -.859E+01 -.247E+01 -.115E-02 0.680E-02 -.145E-02
-.227E+02 -.146E+03 0.208E+02 0.277E+02 0.145E+03 -.268E+02 -.495E+01 0.549E+00 0.583E+01 0.112E-02 0.645E-02 -.597E-03
-.127E+02 0.385E+03 -.161E+02 0.143E+02 -.393E+03 0.194E+02 -.164E+01 0.802E+01 -.345E+01 -.129E-03 0.711E-02 0.169E-02
-.191E+02 0.132E+04 -.180E+02 0.302E+02 -.134E+04 0.294E+02 -.111E+02 0.217E+02 -.114E+02 -.155E-02 0.272E-02 -.153E-02
0.625E+02 -.121E+04 0.175E+02 -.500E+02 0.123E+04 -.298E+02 -.126E+02 -.245E+02 0.123E+02 -.782E-03 0.168E-01 0.451E-03
-.614E+02 -.119E+04 -.163E+02 0.484E+02 0.121E+04 0.294E+02 0.130E+02 -.222E+02 -.129E+02 0.206E-02 0.171E-01 -.454E-03
0.152E+02 0.132E+04 0.169E+02 -.261E+02 -.134E+04 -.278E+02 0.109E+02 0.222E+02 0.109E+02 0.143E-02 0.239E-02 0.147E-02
-.935E+02 -.122E+04 -.568E+02 0.999E+02 0.122E+04 0.102E+03 -.596E+01 -.130E+01 -.447E+02 0.108E-02 0.146E-01 0.503E-02
0.125E+03 -.149E+04 0.458E+02 -.137E+03 0.153E+04 -.657E+02 0.122E+02 -.357E+02 0.198E+02 0.298E-02 0.227E-01 -.257E-02
-.109E+02 -.232E+03 0.366E+02 0.926E+01 0.239E+03 -.416E+02 0.147E+01 -.573E+01 0.500E+01 0.180E-03 0.299E-02 -.395E-03
-.785E+02 -.197E+03 0.559E+02 0.856E+02 0.196E+03 -.632E+02 -.619E+01 0.758E+00 0.649E+01 0.894E-03 0.257E-02 -.280E-03
0.698E+02 -.224E+03 0.200E+02 -.778E+02 0.226E+03 -.238E+02 0.762E+01 -.165E+01 0.372E+01 -.446E-03 0.236E-02 0.139E-04
-----------------------------------------------------------------------------------------------
-.163E+02 0.392E+02 0.382E+02 -.114E-12 0.540E-12 0.213E-13 0.162E+02 -.394E+02 -.383E+02 0.672E-02 0.296E+00 0.326E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.01346 9.47570 1.34251 -0.293637 -0.502245 0.047254
1.74402 4.94379 3.42911 -0.013541 -0.053239 -0.125450
8.04117 6.63004 1.33020 0.058514 0.176330 -0.037899
1.75149 7.81344 3.41196 -0.160028 -0.246399 -0.059074
8.01417 4.02939 1.34560 -0.111640 0.127758 -0.016664
1.60562 10.51407 3.41765 -0.035436 -0.290401 0.048842
3.92787 9.27754 1.20757 -0.156046 0.440516 0.477743
5.92433 4.88667 3.42454 0.051204 -0.109547 -0.024888
3.80730 6.57261 1.33812 0.135992 -0.150791 -0.079390
5.95926 7.68310 3.39133 0.165968 -0.075365 -0.058829
3.83078 4.00248 1.33278 0.077168 0.144036 0.058538
5.95173 10.25448 3.38594 -0.179643 -0.049681 0.128261
0.89882 9.25861 2.56625 0.314863 -0.356736 0.090845
2.97943 5.16566 2.18411 -0.042101 0.080282 -0.011866
0.51624 5.18642 0.48973 0.085000 -0.043992 -0.040966
2.61921 9.28320 0.01015 -0.241297 -0.129304 0.149640
0.92519 6.47808 2.60235 0.166164 -0.055753 -0.033059
3.00329 7.88606 2.10745 0.021767 0.155352 0.061956
0.51500 7.92281 0.51691 0.132099 -0.062472 -0.203045
2.56964 6.46627 0.05385 0.131169 0.031503 0.046819
0.81541 3.65026 2.48546 0.039370 -0.023895 0.046230
3.12827 10.53378 2.20798 -0.256275 0.414502 -0.341692
0.49114 10.66118 0.46820 -0.115529 -0.334319 0.298694
2.68305 3.64159 0.19193 -0.080039 -0.078179 -0.076197
5.12653 9.06624 2.52766 0.011164 0.257398 0.055001
7.15467 5.16709 2.20556 0.088821 -0.140179 -0.036912
4.68749 5.15526 0.47726 -0.053322 -0.096056 -0.007356
6.75204 9.12185 0.14252 -0.124612 0.076560 -0.434421
5.10163 6.41446 2.58359 -0.025585 0.121465 -0.014541
7.23704 7.88321 2.18395 -0.234939 -0.027793 0.078219
4.65244 7.83286 0.46900 -0.034778 0.318306 -0.105596
6.75822 6.43184 0.09371 -0.059409 0.085040 -0.104274
4.97127 3.62024 2.48257 0.006686 -0.117317 -0.010208
7.05732 10.70618 2.27964 -0.078853 -0.031928 -0.024353
4.80975 10.71241 0.31198 0.012830 -0.343996 0.073614
6.87069 3.62716 0.19963 0.024400 -0.037411 0.011399
2.51106 12.63585 0.60116 0.434139 -0.255090 1.013325
1.26550 11.97673 2.76216 -0.059008 -0.236406 -0.042538
2.93637 11.25042 1.55305 -0.171151 0.831869 0.025160
3.14513 12.55820 4.06672 0.990255 0.341657 -0.828107
1.66674 12.81710 0.16341 -0.420707 0.245916 0.005785
-----------------------------------------------------------------------------------
total drift: -0.043777 0.038560 -0.043858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -291.9994729856 eV
energy without entropy= -292.0052660821 energy(sigma->0) = -292.00140402
d Force = 0.2426079E+00[ 0.505E-01, 0.435E+00] d Energy = 0.2432469E+00-0.639E-03
d Force =-0.1155452E+02[-0.116E+02,-0.115E+02] d Ewald =-0.1156927E+02 0.148E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.243247 1 .order -0.242608 -0.434696 -0.050520
(g-gl).g = 0.749E+00 g.g = 0.872E+00 gl.gl = 0.184E+01
g(Force) = 0.872E+00 g(Stress)= 0.000E+00 ortho =-0.239E-02
gamma = 0.40760
trial = 0.49898
opt step = 0.56460 (harmonic = 0.56460) maximal distance =0.05102657
next E = -292.002156 (d E = -0.24593)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1083260E-02 (-0.1343478E+00)
number of electron 207.9999995 magnetization
augmentation part 15.8776181 magnetization
free energy = -0.292000556227E+03 energy without entropy= -0.292006284646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2415514E-02 (-0.2916127E-02)
number of electron 207.9999995 magnetization
augmentation part 15.8759531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8984
0.8984
free energy = -0.292002971741E+03 energy without entropy= -0.292008694156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1466371E-03 (-0.6855478E-04)
number of electron 207.9999995 magnetization
augmentation part 15.8757236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
1.2235 1.2235
free energy = -0.292002825104E+03 energy without entropy= -0.292008554316E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.7001054E-04 (-0.1909610E-04)
number of electron 207.9999995 magnetization
augmentation part 15.8759264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
2.1708 0.9427 0.9427
free energy = -0.292002755094E+03 energy without entropy= -0.292008492395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.4842375E-05 (-0.9360370E-05)
number of electron 207.9999995 magnetization
augmentation part 15.8759264 magnetization
free energy = -0.292002750251E+03 energy without entropy= -0.292008493753E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.1208 2 -89.6317 3 -89.1139 4 -89.2772 5 -89.0602
6 -89.2899 7 -89.5893 8 -89.6084 9 -89.3088 10 -89.1341
11 -89.1327 12 -88.8271 13 -74.9748 14 -75.1725 15 -75.1045
16 -74.9256 17 -74.2665 18 -74.5128 19 -74.2136 20 -74.3585
21 -73.7681 22 -75.1667 23 -73.4972 24 -73.7937 25 -74.9537
26 -74.9099 27 -75.0527 28 -74.8714 29 -74.3353 30 -74.2653
31 -74.8388 32 -74.3116 33 -73.8254 34 -73.8230 35 -73.9121
36 -73.8017 37 -75.0583 38 -78.9957 39 -38.4529 40 -39.1152
41 -38.8216
E-fermi : 0.4073 XC(G=0): -6.9191 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3317 2.00000
2 -21.6212 2.00000
3 -20.9628 2.00000
4 -20.5820 2.00000
5 -20.4573 2.00000
6 -20.0223 2.00000
7 -19.8757 2.00000
8 -19.7809 2.00000
9 -19.5865 2.00000
10 -19.0339 2.00000
11 -18.7408 2.00000
12 -18.5530 2.00000
13 -18.5242 2.00000
14 -18.3110 2.00000
15 -18.0687 2.00000
16 -17.9379 2.00000
17 -17.7212 2.00000
18 -17.6191 2.00000
19 -17.5961 2.00000
20 -17.5647 2.00000
21 -17.4801 2.00000
22 -17.4416 2.00000
23 -17.4093 2.00000
24 -17.3082 2.00000
25 -17.2401 2.00000
26 -17.0707 2.00000
27 -10.5642 2.00000
28 -10.2118 2.00000
29 -8.8918 2.00000
30 -8.7720 2.00000
31 -8.6649 2.00000
32 -8.3817 2.00000
33 -8.3126 2.00000
34 -7.9536 2.00000
35 -7.8703 2.00000
36 -7.7173 2.00000
37 -7.3004 2.00000
38 -7.2460 2.00000
39 -7.0794 2.00000
40 -6.8285 2.00000
41 -6.2807 2.00000
42 -6.2199 2.00000
43 -6.0059 2.00000
44 -5.9412 2.00000
45 -5.8542 2.00000
46 -5.8112 2.00000
47 -5.7606 2.00000
48 -5.6775 2.00000
49 -5.6255 2.00000
50 -5.4983 2.00000
51 -5.4086 2.00000
52 -5.3547 2.00000
53 -5.2377 2.00000
54 -5.1813 2.00000
55 -5.0774 2.00000
56 -5.0328 2.00000
57 -4.9137 2.00000
58 -4.7008 2.00000
59 -4.6263 2.00000
60 -4.5191 2.00000
61 -4.3775 2.00000
62 -4.3284 2.00000
63 -4.2661 2.00000
64 -4.1276 2.00000
65 -3.9498 2.00000
66 -3.9309 2.00000
67 -3.8882 2.00000
68 -3.6838 2.00000
69 -3.6568 2.00000
70 -3.5704 2.00000
71 -3.3627 2.00000
72 -3.3316 2.00000
73 -3.2016 2.00000
74 -3.0947 2.00000
75 -3.0313 2.00000
76 -3.0034 2.00000
77 -2.6939 2.00000
78 -2.4029 2.00000
79 -2.3614 2.00000
80 -2.2461 2.00000
81 -2.1835 2.00000
82 -2.0612 2.00000
83 -2.0192 2.00000
84 -1.8732 2.00000
85 -1.8105 2.00000
86 -1.7689 2.00000
87 -1.6793 2.00000
88 -1.5248 2.00000
89 -1.4341 2.00000
90 -1.3466 2.00000
91 -1.3238 2.00000
92 -1.2072 2.00000
93 -1.0780 2.00000
94 -0.8447 2.00000
95 -0.8209 2.00000
96 -0.7474 2.00000
97 -0.6887 2.00000
98 -0.6648 2.00000
99 -0.5847 2.00000
100 -0.5052 2.00000
101 -0.4890 2.00000
102 -0.3427 2.00000
103 -0.3282 2.00000
104 0.2779 1.88019
105 3.0299 -0.00000
106 3.9592 -0.00000
107 4.5786 -0.00000
108 5.5067 -0.00000
109 5.9728 0.00000
110 6.5348 0.00000
111 6.5516 0.00000
112 6.7940 0.00000
113 7.0437 0.00000
114 7.1182 0.00000
115 7.2003 0.00000
116 7.6353 0.00000
117 7.7057 0.00000
118 7.8895 0.00000
119 8.1800 0.00000
120 8.2424 0.00000
121 8.2982 0.00000
122 8.4038 0.00000
123 8.5627 0.00000
124 8.8423 0.00000
125 8.9356 0.00000
126 9.0174 0.00000
127 9.2234 0.00000
128 9.4352 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.3321 2.00000
2 -21.4079 2.00000
3 -21.2137 2.00000
4 -20.7740 2.00000
5 -20.6322 2.00000
6 -19.9441 2.00000
7 -19.6133 2.00000
8 -19.3552 2.00000
9 -19.3174 2.00000
10 -19.1834 2.00000
11 -19.0527 2.00000
12 -18.7590 2.00000
13 -18.4748 2.00000
14 -18.2743 2.00000
15 -18.1774 2.00000
16 -17.9891 2.00000
17 -17.7732 2.00000
18 -17.7059 2.00000
19 -17.6093 2.00000
20 -17.5270 2.00000
21 -17.4085 2.00000
22 -17.3745 2.00000
23 -17.3144 2.00000
24 -17.2803 2.00000
25 -17.2031 2.00000
26 -17.1752 2.00000
27 -10.0190 2.00000
28 -9.9258 2.00000
29 -9.7116 2.00000
30 -9.6105 2.00000
31 -8.7651 2.00000
32 -8.4821 2.00000
33 -7.7765 2.00000
34 -7.6300 2.00000
35 -7.3580 2.00000
36 -7.2649 2.00000
37 -7.1033 2.00000
38 -6.9996 2.00000
39 -6.9475 2.00000
40 -6.8247 2.00000
41 -6.6807 2.00000
42 -6.5950 2.00000
43 -6.5812 2.00000
44 -6.2729 2.00000
45 -6.1030 2.00000
46 -5.8614 2.00000
47 -5.8456 2.00000
48 -5.7289 2.00000
49 -5.6521 2.00000
50 -5.5788 2.00000
51 -5.4995 2.00000
52 -5.3371 2.00000
53 -5.2026 2.00000
54 -5.1485 2.00000
55 -4.9875 2.00000
56 -4.8573 2.00000
57 -4.7655 2.00000
58 -4.6959 2.00000
59 -4.6388 2.00000
60 -4.4685 2.00000
61 -4.4396 2.00000
62 -4.1851 2.00000
63 -4.0717 2.00000
64 -3.9881 2.00000
65 -3.9070 2.00000
66 -3.8365 2.00000
67 -3.7049 2.00000
68 -3.6412 2.00000
69 -3.5371 2.00000
70 -3.4717 2.00000
71 -3.4455 2.00000
72 -3.3415 2.00000
73 -3.2581 2.00000
74 -3.1350 2.00000
75 -3.1158 2.00000
76 -2.7669 2.00000
77 -2.6972 2.00000
78 -2.5976 2.00000
79 -2.4388 2.00000
80 -2.4321 2.00000
81 -2.2742 2.00000
82 -2.1309 2.00000
83 -2.0823 2.00000
84 -1.8857 2.00000
85 -1.7516 2.00000
86 -1.6352 2.00000
87 -1.5458 2.00000
88 -1.4090 2.00000
89 -1.3483 2.00000
90 -1.2784 2.00000
91 -1.2565 2.00000
92 -1.2064 2.00000
93 -1.1509 2.00000
94 -1.0445 2.00000
95 -1.0124 2.00000
96 -0.8577 2.00000
97 -0.7805 2.00000
98 -0.7045 2.00000
99 -0.6007 2.00000
100 -0.5335 2.00000
101 -0.4961 2.00000
102 -0.4126 2.00000
103 -0.0352 2.00758
104 0.0700 2.03826
105 3.7576 -0.00000
106 3.8549 -0.00000
107 4.3798 -0.00000
108 5.0236 -0.00000
109 6.3055 0.00000
110 6.6558 0.00000
111 6.7155 0.00000
112 6.8815 0.00000
113 6.9147 0.00000
114 6.9739 0.00000
115 7.1813 0.00000
116 7.2493 0.00000
117 7.3812 0.00000
118 7.4562 0.00000
119 7.5803 0.00000
120 8.1817 0.00000
121 8.5669 0.00000
122 8.6195 0.00000
123 8.7740 0.00000
124 8.8557 0.00000
125 9.0377 0.00000
126 9.2964 0.00000
127 9.5187 0.00000
128 9.6128 0.00000
k-point 3 : 0.0000 0.0000 0.2500
band No. band energies occupation
1 -23.3071 2.00000
2 -21.3218 2.00000
3 -20.7206 2.00000
4 -20.4160 2.00000
5 -20.2755 2.00000
6 -19.9691 2.00000
7 -19.7792 2.00000
8 -19.5959 2.00000
9 -19.5142 2.00000
10 -19.2227 2.00000
11 -19.1067 2.00000
12 -18.7081 2.00000
13 -18.5932 2.00000
14 -18.4676 2.00000
15 -18.2216 2.00000
16 -18.0543 2.00000
17 -17.8699 2.00000
18 -17.7755 2.00000
19 -17.7201 2.00000
20 -17.6391 2.00000
21 -17.5915 2.00000
22 -17.4630 2.00000
23 -17.3654 2.00000
24 -17.3457 2.00000
25 -17.3177 2.00000
26 -17.1901 2.00000
27 -9.9738 2.00000
28 -9.6858 2.00000
29 -9.3981 2.00000
30 -9.3317 2.00000
31 -8.7345 2.00000
32 -8.4948 2.00000
33 -8.4102 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37272.71403-44344.21582 37847.82417 -10.13930 -71.72002 7.35457
Hartree 40620.87280-38472.84924 41113.96390 42.80226 -12.83345 -1.99482
E(xc) -975.86092 -975.45039 -975.76798 -0.17215 -0.25435 0.10328
Local -80943.33567 79842.55475-82012.86567 -45.23822 69.94345 -6.65165
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.0729857 -15.0513729 -17.4581542 0.4621942 2.6198846 -8.1806782
in kB -48.7292847 -38.4545265 -44.6035760 1.1808531 6.6935038 -20.9006918
external PRESSURE = -43.9291291 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
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0.205E+02 0.838E+03 -.219E+02 -.250E+02 -.828E+03 0.263E+02 0.460E+01 -.105E+02 -.451E+01 -.296E-04 0.593E-02 0.255E-02
-.249E+02 0.843E+03 0.246E+02 0.302E+02 -.835E+03 -.297E+02 -.538E+01 -.886E+01 0.508E+01 0.180E-03 0.496E-02 -.213E-02
-.162E+01 -.639E+03 -.240E+02 0.566E+01 0.630E+03 0.321E+02 -.419E+01 0.950E+01 -.851E+01 0.613E-02 0.165E-01 -.770E-03
0.126E+02 0.391E+03 0.151E+02 -.151E+02 -.398E+03 -.178E+02 0.243E+01 0.710E+01 0.263E+01 0.174E-02 0.789E-02 0.100E-02
0.194E+02 -.170E+03 -.155E+02 -.195E+02 0.179E+03 0.180E+02 -.210E+00 -.868E+01 -.245E+01 0.380E-02 0.178E-01 0.272E-02
-.229E+02 -.146E+03 0.211E+02 0.279E+02 0.146E+03 -.270E+02 -.497E+01 0.412E+00 0.580E+01 -.310E-02 0.183E-01 0.156E-02
-.127E+02 0.386E+03 -.163E+02 0.143E+02 -.394E+03 0.197E+02 -.163E+01 0.807E+01 -.344E+01 0.103E-02 0.102E-01 -.343E-02
-.189E+02 0.132E+04 -.179E+02 0.301E+02 -.134E+04 0.293E+02 -.111E+02 0.216E+02 -.114E+02 0.723E-03 -.398E-02 0.240E-02
0.628E+02 -.121E+04 0.177E+02 -.503E+02 0.123E+04 -.300E+02 -.126E+02 -.243E+02 0.123E+02 0.152E-03 0.180E-01 -.267E-02
-.613E+02 -.119E+04 -.163E+02 0.484E+02 0.121E+04 0.292E+02 0.130E+02 -.220E+02 -.129E+02 -.494E-02 0.176E-01 0.305E-02
0.151E+02 0.132E+04 0.168E+02 -.259E+02 -.134E+04 -.277E+02 0.109E+02 0.222E+02 0.109E+02 -.957E-03 -.312E-02 -.248E-02
-.939E+02 -.122E+04 -.571E+02 0.101E+03 0.122E+04 0.103E+03 -.615E+01 -.129E+01 -.446E+02 0.898E-02 0.140E-01 -.154E-01
0.125E+03 -.150E+04 0.464E+02 -.138E+03 0.153E+04 -.661E+02 0.124E+02 -.358E+02 0.196E+02 -.924E-02 0.384E-02 0.779E-02
-.110E+02 -.232E+03 0.368E+02 0.940E+01 0.239E+03 -.417E+02 0.144E+01 -.572E+01 0.503E+01 0.709E-03 0.150E-02 0.161E-02
-.789E+02 -.197E+03 0.559E+02 0.862E+02 0.196E+03 -.634E+02 -.629E+01 0.768E+00 0.650E+01 0.942E-03 0.146E-02 -.107E-02
0.706E+02 -.224E+03 0.200E+02 -.791E+02 0.226E+03 -.239E+02 0.784E+01 -.168E+01 0.373E+01 -.488E-03 0.148E-02 -.113E-02
-----------------------------------------------------------------------------------------------
-.156E+02 0.392E+02 0.376E+02 -.185E-12 0.369E-12 -.142E-13 0.156E+02 -.395E+02 -.377E+02 -.411E-02 0.384E+00 -.855E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.01461 9.47783 1.34000 -0.356621 -0.630728 0.096549
1.74397 4.94364 3.42898 -0.011478 -0.045896 -0.130438
8.04186 6.63079 1.33018 0.027993 0.155930 -0.042439
1.75194 7.81325 3.41220 -0.169257 -0.287926 -0.079801
8.01443 4.02857 1.34564 -0.139456 0.177960 -0.019237
1.60428 10.51239 3.41771 -0.037824 -0.346739 0.014835
3.92571 9.28018 1.20944 -0.085549 0.342571 0.463510
5.92457 4.88588 3.42436 0.039904 -0.082611 -0.021751
3.80747 6.57326 1.33705 0.172110 -0.173838 -0.069702
5.96017 7.68314 3.39090 0.134900 -0.097229 -0.058162
3.83005 4.00124 1.33317 0.121885 0.196612 0.043180
5.95292 10.25718 3.38496 -0.252781 -0.223728 0.171604
0.89825 9.25469 2.56286 0.382553 -0.241966 0.201173
2.97981 5.16530 2.18362 -0.063940 0.084836 0.005382
0.51623 5.18651 0.48981 0.090866 -0.054304 -0.044884
2.61982 9.28359 0.01163 -0.287932 -0.101199 0.106104
0.92535 6.47829 2.60195 0.179074 -0.062479 -0.026063
3.00354 7.88660 2.10687 -0.000162 0.167777 0.090634
0.51561 7.92325 0.51608 0.128589 -0.068312 -0.205104
2.56974 6.46614 0.05383 0.123846 0.036765 0.038285
0.81536 3.65051 2.48550 0.047185 -0.037284 0.050586
3.12589 10.53789 2.21046 -0.234365 0.380179 -0.360826
0.49121 10.65909 0.46954 -0.080588 -0.269464 0.246014
2.68295 3.64155 0.19179 -0.088079 -0.089707 -0.081055
5.12608 9.06578 2.52605 0.039406 0.340006 0.104534
7.15455 5.16724 2.20578 0.111976 -0.169813 -0.056559
4.68774 5.15521 0.47693 -0.076749 -0.127973 0.011884
6.75287 9.12090 0.14177 -0.144683 0.147111 -0.452598
5.10213 6.41336 2.58360 -0.041135 0.148224 -0.021741
7.23714 7.88293 2.18434 -0.230869 -0.022749 0.054573
4.65206 7.83326 0.46920 -0.032608 0.339745 -0.119570
6.75825 6.43129 0.09310 -0.041101 0.099857 -0.082198
4.97158 3.62016 2.48284 -0.006505 -0.133366 -0.021884
7.05698 10.70499 2.27912 -0.039398 0.023447 -0.057015
4.80923 10.71007 0.31207 0.018981 -0.294157 0.073911
6.87041 3.62741 0.19943 0.039204 -0.053118 0.020871
2.51236 12.63790 0.59692 0.621168 -0.320582 1.307705
1.25726 11.97304 2.76580 -0.038146 -0.186953 -0.089857
2.93695 11.25270 1.55267 -0.186926 0.844524 0.036364
3.14884 12.56042 4.06778 1.032331 0.333520 -0.934488
1.66960 12.81686 0.16934 -0.665820 0.303062 -0.162326
-----------------------------------------------------------------------------------
total drift: -0.035079 0.066967 -0.041679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.0027502514 eV
energy without entropy= -292.0084937527 energy(sigma->0) = -292.00466475
d Force = 0.3179418E-02[-0.285E-03, 0.664E-02] d Energy = 0.3277266E-02-0.978E-04
d Force =-0.1530359E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1530395E+01 0.366E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.7300152E-01 (-0.3379880E+01)
number of electron 207.9999962 magnetization
augmentation part 15.8695939 magnetization
free energy = -0.292075756609E+03 energy without entropy= -0.292081202434E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.6407826E-01 (-0.7914494E-01)
number of electron 207.9999962 magnetization
augmentation part 15.8731837 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8746
0.8746
free energy = -0.292139834869E+03 energy without entropy= -0.292145115586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.3270930E-02 (-0.2541891E-02)
number of electron 207.9999962 magnetization
augmentation part 15.8693251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
1.1625 1.1625
free energy = -0.292136563939E+03 energy without entropy= -0.292141752193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1235947E-02 (-0.6196616E-03)
number of electron 207.9999962 magnetization
augmentation part 15.8683984 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
2.1309 0.9080 0.9080
free energy = -0.292135327992E+03 energy without entropy= -0.292140472504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1743329E-04 (-0.1666037E-03)
number of electron 207.9999962 magnetization
augmentation part 15.8683247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
2.3476 1.0563 1.0563 0.9111
free energy = -0.292135345425E+03 energy without entropy= -0.292140450858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.8098417E-05 (-0.1028184E-03)
number of electron 207.9999962 magnetization
augmentation part 15.8684435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.4263 1.2137 1.2137 0.8388 0.8388
free energy = -0.292135353523E+03 energy without entropy= -0.292140451575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.2880370E-07 (-0.1242309E-04)
number of electron 207.9999962 magnetization
augmentation part 15.8684531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.4706 1.2523 1.2523 0.9157 1.0310 1.0310
free energy = -0.292135353495E+03 energy without entropy= -0.292140458984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2024770E-05 (-0.2561336E-05)
number of electron 207.9999962 magnetization
augmentation part 15.8684531 magnetization
free energy = -0.292135355519E+03 energy without entropy= -0.292140462288E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.7167 0.5201
(the norm of the test charge is 1.0000)
1 -89.1154 2 -89.5985 3 -89.1552 4 -89.2114 5 -89.0456
6 -89.2552 7 -89.5061 8 -89.5968 9 -89.2440 10 -89.0779
11 -89.1169 12 -88.8111 13 -74.9410 14 -75.1474 15 -75.0718
16 -74.8437 17 -74.2927 18 -74.4094 19 -74.2550 20 -74.3165
21 -73.7435 22 -75.1737 23 -73.4969 24 -73.7459 25 -74.8635
26 -74.9053 27 -75.0370 28 -74.8651 29 -74.2788 30 -74.3360
31 -74.6238 32 -74.3071 33 -73.8231 34 -73.8071 35 -73.9050
36 -73.8094 37 -75.0632 38 -78.9633 39 -38.3979 40 -38.6482
41 -38.5646
E-fermi : 0.4381 XC(G=0): -6.9223 alpha+bet : -7.8099
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2950 2.00000
2 -21.5731 2.00000
3 -20.9286 2.00000
4 -20.5491 2.00000
5 -20.4233 2.00000
6 -19.9719 2.00000
7 -19.7727 2.00000
8 -19.6675 2.00000
9 -19.4657 2.00000
10 -19.0232 2.00000
11 -18.7209 2.00000
12 -18.5141 2.00000
13 -18.4822 2.00000
14 -18.2598 2.00000
15 -18.0057 2.00000
16 -17.8519 2.00000
17 -17.6928 2.00000
18 -17.6382 2.00000
19 -17.6091 2.00000
20 -17.5489 2.00000
21 -17.4687 2.00000
22 -17.4488 2.00000
23 -17.3895 2.00000
24 -17.2959 2.00000
25 -17.2465 2.00000
26 -17.0448 2.00000
27 -10.5315 2.00000
28 -10.1756 2.00000
29 -8.8410 2.00000
30 -8.7433 2.00000
31 -8.6291 2.00000
32 -8.3361 2.00000
33 -8.2865 2.00000
34 -7.9176 2.00000
35 -7.8350 2.00000
36 -7.5587 2.00000
37 -7.2471 2.00000
38 -7.2009 2.00000
39 -7.0706 2.00000
40 -6.8440 2.00000
41 -6.2519 2.00000
42 -6.1800 2.00000
43 -5.9667 2.00000
44 -5.9185 2.00000
45 -5.8000 2.00000
46 -5.7563 2.00000
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48 -5.6424 2.00000
49 -5.5927 2.00000
50 -5.4791 2.00000
51 -5.3964 2.00000
52 -5.3416 2.00000
53 -5.2115 2.00000
54 -5.1637 2.00000
55 -5.0482 2.00000
56 -5.0024 2.00000
57 -4.8899 2.00000
58 -4.6745 2.00000
59 -4.6044 2.00000
60 -4.4841 2.00000
61 -4.3547 2.00000
62 -4.3128 2.00000
63 -4.2288 2.00000
64 -4.1027 2.00000
65 -3.9265 2.00000
66 -3.8934 2.00000
67 -3.8618 2.00000
68 -3.6551 2.00000
69 -3.6395 2.00000
70 -3.5287 2.00000
71 -3.3351 2.00000
72 -3.3037 2.00000
73 -3.1844 2.00000
74 -3.0715 2.00000
75 -3.0290 2.00000
76 -2.9661 2.00000
77 -2.7093 2.00000
78 -2.3806 2.00000
79 -2.3388 2.00000
80 -2.2252 2.00000
81 -2.1576 2.00000
82 -2.0386 2.00000
83 -2.0004 2.00000
84 -1.8586 2.00000
85 -1.7939 2.00000
86 -1.7244 2.00000
87 -1.6471 2.00000
88 -1.4837 2.00000
89 -1.3953 2.00000
90 -1.3361 2.00000
91 -1.3078 2.00000
92 -1.1995 2.00000
93 -1.0589 2.00000
94 -0.8287 2.00000
95 -0.7954 2.00000
96 -0.7146 2.00000
97 -0.6859 2.00000
98 -0.6306 2.00000
99 -0.5628 2.00000
100 -0.4688 2.00000
101 -0.4609 2.00000
102 -0.3452 2.00000
103 -0.3029 2.00000
104 0.3030 1.90196
105 3.0440 -0.00000
106 3.9278 -0.00000
107 4.5916 -0.00000
108 5.4966 -0.00000
109 5.8858 0.00000
110 6.5546 0.00000
111 6.5639 0.00000
112 6.7827 0.00000
113 7.0235 0.00000
114 7.1564 0.00000
115 7.2211 0.00000
116 7.6416 0.00000
117 7.6959 0.00000
118 7.8505 0.00000
119 8.1372 0.00000
120 8.2417 0.00000
121 8.3105 0.00000
122 8.3656 0.00000
123 8.5666 0.00000
124 8.8759 0.00000
125 8.9536 0.00000
126 9.0225 0.00000
127 9.2374 0.00000
128 9.5264 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -23.2954 2.00000
2 -21.3308 2.00000
3 -21.2080 2.00000
4 -20.7357 2.00000
5 -20.6105 2.00000
6 -19.7734 2.00000
7 -19.4660 2.00000
8 -19.3038 2.00000
9 -19.2850 2.00000
10 -19.1598 2.00000
11 -19.0374 2.00000
12 -18.7178 2.00000
13 -18.4533 2.00000
14 -18.2115 2.00000
15 -18.1337 2.00000
16 -17.9036 2.00000
17 -17.7686 2.00000
18 -17.7068 2.00000
19 -17.6240 2.00000
20 -17.4985 2.00000
21 -17.4101 2.00000
22 -17.3391 2.00000
23 -17.3176 2.00000
24 -17.2891 2.00000
25 -17.2097 2.00000
26 -17.1298 2.00000
27 -9.9623 2.00000
28 -9.9170 2.00000
29 -9.6564 2.00000
30 -9.5895 2.00000
31 -8.7179 2.00000
32 -8.4632 2.00000
33 -7.6978 2.00000
34 -7.5333 2.00000
35 -7.2960 2.00000
36 -7.2116 2.00000
37 -7.0752 2.00000
38 -6.9504 2.00000
39 -6.9153 2.00000
40 -6.7973 2.00000
41 -6.6525 2.00000
42 -6.5679 2.00000
43 -6.5521 2.00000
44 -6.2568 2.00000
45 -6.0699 2.00000
46 -5.8386 2.00000
47 -5.8016 2.00000
48 -5.7047 2.00000
49 -5.6188 2.00000
50 -5.5634 2.00000
51 -5.4753 2.00000
52 -5.3078 2.00000
53 -5.1866 2.00000
54 -5.1333 2.00000
55 -4.9711 2.00000
56 -4.8114 2.00000
57 -4.7591 2.00000
58 -4.6816 2.00000
59 -4.6178 2.00000
60 -4.4454 2.00000
61 -4.3896 2.00000
62 -4.1511 2.00000
63 -4.0380 2.00000
64 -3.9686 2.00000
65 -3.8581 2.00000
66 -3.8071 2.00000
67 -3.6592 2.00000
68 -3.6143 2.00000
69 -3.5132 2.00000
70 -3.4336 2.00000
71 -3.4236 2.00000
72 -3.3183 2.00000
73 -3.2497 2.00000
74 -3.1226 2.00000
75 -3.0964 2.00000
76 -2.7850 2.00000
77 -2.6658 2.00000
78 -2.5683 2.00000
79 -2.4107 2.00000
80 -2.4039 2.00000
81 -2.2612 2.00000
82 -2.1169 2.00000
83 -2.0509 2.00000
84 -1.8591 2.00000
85 -1.7435 2.00000
86 -1.6024 2.00000
87 -1.5372 2.00000
88 -1.3478 2.00000
89 -1.3240 2.00000
90 -1.2664 2.00000
91 -1.2315 2.00000
92 -1.1843 2.00000
93 -1.1086 2.00000
94 -1.0475 2.00000
95 -1.0029 2.00000
96 -0.8413 2.00000
97 -0.7430 2.00000
98 -0.7019 2.00000
99 -0.5632 2.00000
100 -0.5064 2.00000
101 -0.4688 2.00000
102 -0.4091 2.00000
103 0.0209 2.01199
104 0.0633 2.02354
105 3.7731 -0.00000
106 3.8676 -0.00000
107 4.3153 -0.00000
108 5.0465 -0.00000
109 6.1991 0.00000
110 6.6228 0.00000
111 6.7468 0.00000
112 6.8498 0.00000
113 6.9380 0.00000
114 6.9912 0.00000
115 7.1717 0.00000
116 7.2888 0.00000
117 7.3809 0.00000
118 7.4706 0.00000
119 7.5866 0.00000
120 8.2419 0.00000
121 8.5220 0.00000
122 8.6144 0.00000
123 8.7815 0.00000
124 8.8936 0.00000
125 9.0514 0.00000
126 9.2453 0.00000
127 9.5501 0.00000
128 9.5956 0.00000
k-point 3 : 0.0000 0.0000 0.2500
band No. band energies occupation
1 -23.2721 2.00000
2 -21.2734 2.00000
3 -20.6869 2.00000
4 -20.3834 2.00000
5 -20.2393 2.00000
6 -19.8483 2.00000
7 -19.6305 2.00000
8 -19.5605 2.00000
9 -19.4190 2.00000
10 -19.1920 2.00000
11 -19.0802 2.00000
12 -18.6848 2.00000
13 -18.5725 2.00000
14 -18.4144 2.00000
15 -18.1745 2.00000
16 -17.9635 2.00000
17 -17.8667 2.00000
18 -17.7820 2.00000
19 -17.7145 2.00000
20 -17.6267 2.00000
21 -17.5856 2.00000
22 -17.4538 2.00000
23 -17.3515 2.00000
24 -17.3436 2.00000
25 -17.3156 2.00000
26 -17.1615 2.00000
27 -9.9388 2.00000
28 -9.6415 2.00000
29 -9.3718 2.00000
30 -9.2861 2.00000
31 -8.7068 2.00000
32 -8.4500 2.00000
33 -8.3870 2.00000
34 -7.8311 2.00000
35 -7.5727 2.00000
36 -7.5085 2.00000
37 -7.3351 2.00000
38 -7.1839 2.00000
39 -7.0086 2.00000
40 -6.8852 2.00000
41 -6.7476 2.00000
42 -6.6709 2.00000
43 -6.5724 2.00000
44 -6.3469 2.00000
45 -6.0146 2.00000
46 -5.8756 2.00000
47 -5.8349 2.00000
48 -5.7567 2.00000
49 -5.5694 2.00000
50 -5.4379 2.00000
51 -5.3771 2.00000
52 -5.2273 2.00000
53 -5.1681 2.00000
54 -5.0721 2.00000
55 -4.8467 2.00000
56 -4.7746 2.00000
57 -4.6982 2.00000
58 -4.6314 2.00000
59 -4.5587 2.00000
60 -4.3839 2.00000
61 -4.2447 2.00000
62 -4.0735 2.00000
63 -3.9769 2.00000
64 -3.8814 2.00000
65 -3.7118 2.00000
66 -3.6434 2.00000
67 -3.5114 2.00000
68 -3.4401 2.00000
69 -3.3541 2.00000
70 -3.2707 2.00000
71 -3.1611 2.00000
72 -3.1140 2.00000
73 -3.0397 2.00000
74 -2.8880 2.00000
75 -2.8580 2.00000
76 -2.7750 2.00000
77 -2.5948 2.00000
78 -2.4193 2.00000
79 -2.3074 2.00000
80 -2.2015 2.00000
81 -2.0935 2.00000
82 -1.9919 2.00000
83 -1.9230 2.00000
84 -1.8226 2.00000
85 -1.7335 2.00000
86 -1.5933 2.00000
87 -1.4666 2.00000
88 -1.3914 2.00000
89 -1.3269 2.00000
90 -1.2722 2.00000
91 -1.2524 2.00000
92 -1.2029 2.00000
93 -1.1259 2.00000
94 -1.0818 2.00000
95 -1.0549 2.00000
96 -0.9441 2.00000
97 -0.7404 2.00000
98 -0.6673 2.00000
99 -0.6258 2.00000
100 -0.5483 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 236.27985 236.27985 236.27985
Ewald 37303.19469-44372.58479 37860.05588 -8.34722 -80.55948 3.16399
Hartree 40655.05905-38505.15093 41132.88167 43.92739 -14.97585 -3.35469
E(xc) -975.68719 -975.26620 -975.60408 -0.17601 -0.25768 0.10342
Local -81009.34257 79903.63145-82044.65689 -47.68717 80.19340 -1.12200
n-local -312.01747 -313.87678 -310.90520 -1.52672 -1.58081 0.73529
augment 134.61447 130.29634 134.47468 1.15250 1.45257 -0.48397
Kinetic 3947.31682 3881.92172 3948.60866 13.40487 17.98228 -6.92422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.5823489 -14.7493406 -18.8654435 0.7476279 2.2544273 -7.8821813
in kB -52.5855341 -37.6828687 -48.1990383 1.9101033 5.7598024 -20.1380667
external PRESSURE = -46.1558137 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 627.10
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.602E+02 -.119E+04 -.160E+02 0.473E+02 0.121E+04 0.286E+02 0.128E+02 -.212E+02 -.125E+02 -.213E-02 0.218E-01 0.140E-02
0.150E+02 0.132E+04 0.166E+02 -.258E+02 -.134E+04 -.274E+02 0.108E+02 0.222E+02 0.108E+02 0.325E-03 -.213E-02 -.226E-03
-.935E+02 -.122E+04 -.497E+02 0.101E+03 0.122E+04 0.921E+02 -.684E+01 -.596E+00 -.428E+02 0.156E-01 0.219E-01 0.113E-01
0.128E+03 -.150E+04 0.437E+02 -.141E+03 0.153E+04 -.630E+02 0.132E+02 -.356E+02 0.192E+02 -.563E-02 0.225E-01 0.221E-02
-.121E+02 -.232E+03 0.358E+02 0.105E+02 0.239E+03 -.408E+02 0.132E+01 -.567E+01 0.498E+01 0.363E-03 0.513E-02 -.327E-04
-.749E+02 -.198E+03 0.537E+02 0.801E+02 0.198E+03 -.590E+02 -.547E+01 0.516E+00 0.572E+01 0.203E-02 0.345E-02 -.844E-03
0.688E+02 -.223E+03 0.186E+02 -.758E+02 0.224E+03 -.217E+02 0.729E+01 -.156E+01 0.331E+01 -.100E-02 0.347E-02 -.839E-03
-----------------------------------------------------------------------------------------------
-.132E+02 0.378E+02 0.347E+02 -.142E-13 0.568E-12 0.249E-13 0.131E+02 -.382E+02 -.348E+02 0.684E-02 0.326E+00 0.144E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.01039 9.47073 1.33240 -0.391630 -0.683070 0.303230
1.74346 4.94189 3.42524 0.024023 -0.090937 -0.057847
8.04528 6.63766 1.32904 0.018170 -0.066275 -0.110863
1.74959 7.80537 3.41119 0.112578 -0.156409 -0.142172
8.01204 4.02969 1.34531 0.039430 0.144354 -0.035582
1.59799 10.49713 3.41831 -0.057844 -0.340317 0.045947
3.91499 9.29920 1.22837 0.080424 -0.127177 0.155709
5.92653 4.88068 3.42312 -0.021453 -0.017210 -0.017643
3.81240 6.57157 1.33103 0.199106 0.214529 -0.039579
5.96715 7.68091 3.38775 -0.312767 0.056675 0.089312
3.83019 4.00115 1.33577 0.021306 0.133853 -0.067102
5.95142 10.26239 3.38526 -0.310363 -0.454361 0.065348
0.90545 9.23308 2.55432 0.257992 0.008372 0.313179
2.97976 5.16597 2.18180 -0.049839 0.069895 0.020435
0.51842 5.18551 0.48901 0.038705 -0.011520 -0.029625
2.61514 9.28264 0.02015 -0.294138 0.023185 -0.016097
0.93040 6.47760 2.59972 0.052469 -0.103409 -0.088893
3.00452 7.89291 2.10679 0.011024 0.041410 0.138228
0.52122 7.92330 0.50767 -0.151659 -0.190997 0.004365
2.57321 6.46652 0.05473 0.042154 -0.023565 -0.027834
0.81633 3.65057 2.48689 -0.007547 -0.031630 -0.017017
3.11059 10.56370 2.21144 -0.101875 0.143432 -0.228889
0.48952 10.64410 0.48097 0.051685 -0.112679 -0.024747
2.68040 3.63918 0.18924 0.015311 -0.063071 0.010661
5.12527 9.07236 2.52220 0.015648 0.398105 0.114220
7.15682 5.16366 2.20524 0.036722 -0.062529 -0.003531
4.68681 5.15188 0.47590 -0.015731 -0.111551 -0.011463
6.75262 9.12075 0.12759 0.046994 0.053765 -0.204492
5.10310 6.41267 2.58310 -0.033244 0.109405 -0.051009
7.23183 7.88127 2.18726 -0.000926 -0.018402 -0.238017
4.64970 7.84328 0.46702 -0.002332 0.214980 -0.076942
6.75736 6.43159 0.08861 0.103084 0.055566 0.070676
4.97268 3.61657 2.48337 -0.006296 -0.117286 -0.028624
7.05465 10.70085 2.27566 -0.000546 0.082117 -0.058782
4.80761 10.69345 0.31424 -0.047446 -0.005044 0.159502
6.87029 3.62712 0.19913 0.025744 -0.064726 0.001832
2.53288 12.63815 0.61230 0.881924 -0.192462 -0.449741
1.22348 11.95369 2.77812 0.000622 -0.024489 -0.078670
2.93464 11.28265 1.55207 -0.253146 0.852819 0.027207
3.18911 12.57751 4.04893 -0.295003 0.402302 0.399630
1.66454 12.82339 0.18898 0.278670 0.064350 0.185681
-----------------------------------------------------------------------------------
total drift: -0.059114 -0.001487 -0.022031
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -292.1353555194 eV
energy without entropy= -292.1404622882 energy(sigma->0) = -292.13705778
d Force = 0.1340266E+00[ 0.483E-01, 0.220E+00] d Energy = 0.1326053E+00 0.142E-02
d Force =-0.1434221E+02[-0.144E+02,-0.143E+02] d Ewald =-0.1434346E+02 0.126E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.132605 1 .order -0.134027 -0.219708 -0.048345
(g-gl).g = 0.446E+00 g.g = 0.431E+00 gl.gl = 0.872E+00
g(Force) = 0.431E+00 g(Stress)= 0.000E+00 ortho =-0.434E-02
gamma = 0.51086
trial = 0.51211
opt step = 0.66659 (harmonic = 0.65658) maximal distance =0.05242559
next E = -292.142609 (d E = -0.13986)
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----------------------------------------- Iteration 16( 1) ---------------------------------------