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 2024.09.01 15:39:24
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
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 0.926 0.529 0.105- 19 2.31 14 2.39 3 2.44
2 0.856 0.233 0.430- 4 2.35 13 2.38 20 2.44
3 0.131 0.449 0.197- 8 2.32 17 2.36 7 2.36 1 2.44
4 0.098 0.285 0.335- 18 2.29 2 2.35 7 2.36 8 2.58
5 0.818 0.335 0.026- 14 2.34 23 2.35 7 2.36 10 2.38
6 0.956 0.423 0.520- 8 2.34 13 2.37 11 2.40 24 2.40
7 0.082 0.335 0.137- 21 2.34 5 2.36 4 2.36 3 2.36
8 0.197 0.407 0.391- 3 2.32 6 2.34 22 2.39 4 2.58 18 2.62
9 0.832 0.550 0.515- 27 2.36 11 2.38
10 0.773 0.245 0.883- 5 2.38 28 2.39 12 2.40 31 2.45
11 0.052 0.513 0.654- 16 2.36 9 2.38 6 2.40 25 2.42
12 0.020 0.206 0.767- 26 2.34 10 2.40 15 2.50
13 0.901 0.312 0.594- 31 2.32 6 2.37 2 2.38 15 2.39
14 0.864 0.445 0.951- 16 2.32 5 2.34 32 2.36 1 2.39
15 0.139 0.324 0.736- 29 2.33 16 2.39 13 2.39 12 2.50 26 2.54
16 0.099 0.436 0.817- 14 2.32 30 2.34 11 2.36 15 2.39
17 0.417 0.462 0.121- 19 2.30 30 2.34 3 2.36 23 2.46
18 0.371 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.62
19 0.688 0.482 0.204- 17 2.30 1 2.31 24 2.35
20 0.650 0.314 0.341- 18 2.35 23 2.35 24 2.38 2 2.44
21 0.328 0.321 0.010- 7 2.34 26 2.35 30 2.38 23 2.40
22 0.437 0.437 0.521- 24 2.37 8 2.39 29 2.46 27 2.48 25 2.50
23 0.565 0.352 0.144- 5 2.35 20 2.35 21 2.40 17 2.46
24 0.693 0.430 0.400- 19 2.35 22 2.37 20 2.38 6 2.40
25 0.312 0.553 0.549- 35 1.83 11 2.42 22 2.50 27 2.57
26 0.280 0.233 0.869- 12 2.34 21 2.35 28 2.40 15 2.54
27 0.603 0.519 0.649- 35 1.76 32 2.34 9 2.36 22 2.48 25 2.57
28 0.538 0.210 0.751- 10 2.39 26 2.40 31 2.54
29 0.400 0.327 0.626- 18 2.33 15 2.33 31 2.37 22 2.46
30 0.370 0.429 0.916- 32 2.33 17 2.34 16 2.34 21 2.38
31 0.671 0.328 0.731- 13 2.32 29 2.37 32 2.38 10 2.45 28 2.54
32 0.631 0.440 0.809- 30 2.33 27 2.34 14 2.36 31 2.38
33 0.671 0.693 0.629-
34 0.648 0.682 0.558-
35 0.439 0.579 0.684- 27 1.76 25 1.83
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.925855840 0.528753440 0.104686480
0.856460190 0.233238870 0.429697260
0.130801580 0.448597320 0.196526910
0.098328380 0.284937630 0.334645210
0.817804510 0.334786260 0.026087420
0.955922170 0.423357030 0.520288240
0.082389900 0.334575800 0.136820350
0.196865940 0.406665780 0.391006090
0.832228060 0.550318460 0.515027890
0.772594440 0.244731720 0.883282710
0.052385250 0.512961610 0.653873580
0.019539460 0.206414710 0.766896100
0.901334780 0.311796520 0.594339620
0.863520720 0.445060370 0.950786730
0.138820940 0.323668210 0.736323570
0.098704290 0.435561570 0.817027750
0.417015180 0.462106310 0.120586080
0.370783620 0.293079670 0.420626280
0.687792960 0.481724130 0.204330110
0.650319980 0.314465860 0.341250520
0.328214880 0.321025100 0.010434010
0.436846710 0.436980970 0.521393520
0.564819230 0.351627940 0.144132210
0.693228860 0.429800320 0.399960600
0.312090630 0.553279300 0.549322330
0.279772910 0.232620970 0.869197060
0.602700950 0.519051860 0.649064610
0.537978280 0.210249440 0.751455000
0.399917770 0.327006170 0.625620520
0.369776160 0.429131450 0.916274000
0.671384870 0.327802090 0.730745810
0.630848680 0.439831570 0.808573300
0.671198740 0.692795120 0.629414080
0.647979690 0.681656530 0.557824800
0.439233580 0.579011960 0.684371540
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 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= -0.134E-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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 36
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92585584 0.52875344 0.10468648
0.85646019 0.23323887 0.42969726
0.13080158 0.44859732 0.19652691
0.09832838 0.28493763 0.33464521
0.81780451 0.33478626 0.02608742
0.95592217 0.42335703 0.52028824
0.08238990 0.33457580 0.13682035
0.19686594 0.40666578 0.39100609
0.83222806 0.55031846 0.51502789
0.77259444 0.24473172 0.88328271
0.05238525 0.51296161 0.65387358
0.01953946 0.20641471 0.76689610
0.90133478 0.31179652 0.59433962
0.86352072 0.44506037 0.95078673
0.13882094 0.32366821 0.73632357
0.09870429 0.43556157 0.81702775
0.41701518 0.46210631 0.12058608
0.37078362 0.29307967 0.42062628
0.68779296 0.48172413 0.20433011
0.65031998 0.31446586 0.34125052
0.32821488 0.32102510 0.01043401
0.43684671 0.43698097 0.52139352
0.56481923 0.35162794 0.14413221
0.69322886 0.42980032 0.39996060
0.31209063 0.55327930 0.54932233
0.27977291 0.23262097 0.86919706
0.60270095 0.51905186 0.64906461
0.53797828 0.21024944 0.75145500
0.39991777 0.32700617 0.62562052
0.36977616 0.42913145 0.91627400
0.67138487 0.32780209 0.73074581
0.63084868 0.43983157 0.80857330
0.67119874 0.69279512 0.62941408
0.64797969 0.68165653 0.55782480
0.43923358 0.57901196 0.68437154
position of ions in cartesian coordinates (Angst):
7.09492589 10.39693177 1.13451460
6.56314008 4.58619922 4.65674093
1.00234559 8.82081396 2.12981322
0.75350021 5.60275711 3.62663715
6.26691774 6.58293571 0.28271615
7.32532718 8.32451162 5.63849893
0.63136204 6.57879741 1.48275771
1.50860338 7.99630990 4.23743466
6.37744685 10.82096691 5.58149115
5.92046845 4.81218428 9.57236438
0.40143341 10.08641543 7.08619799
0.14973284 4.05875308 8.31105243
6.90701855 6.13088615 6.44101299
6.61724563 8.75126656 10.30392300
1.06379875 6.36432038 7.97972997
0.75638084 8.56449071 8.85434215
3.19562903 9.08644258 1.30682270
2.84135196 5.76285486 4.55843636
5.27062623 9.47218974 2.21437853
4.98346704 6.18337365 3.69822061
2.51514345 6.31234864 0.11307608
3.34760002 8.59240051 5.65047714
4.32826624 6.91409535 1.56199823
5.31228208 8.45120667 4.33447701
2.39158171 10.87918620 5.95314891
2.14392779 4.57404940 9.41971453
4.61855765 10.20616863 7.03408194
4.12258136 4.13415576 8.14371321
3.06460986 6.42995502 6.78001224
2.83363169 8.43805461 9.92989957
5.14488940 6.44560528 7.91928234
4.83425652 8.64845214 8.76271908
5.14346306 13.62249972 6.82112403
4.96553316 13.40348052 6.04529239
3.36589085 11.38517007 7.41671232
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 655265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3163. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4131 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6054921E+03 (-0.3896509E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12328.79588896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.38716831
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00754614
eigenvalues EBANDS = -183.35895923
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.49208699 eV
energy without entropy = 605.48454085 energy(sigma->0) = 605.48957161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.6933775E+03 (-0.6585378E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12328.79588896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.38716831
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02805351
eigenvalues EBANDS = -876.70086789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.88542133 eV
energy without entropy = -87.85736782 energy(sigma->0) = -87.87607016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7467189E+02 (-0.7280641E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12328.79588896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.38716831
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02740614
eigenvalues EBANDS = -951.37340865
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.55731472 eV
energy without entropy = -162.52990858 energy(sigma->0) = -162.54817934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3153482E+01 (-0.3129315E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12328.79588896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.38716831
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02797827
eigenvalues EBANDS = -954.52631852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.71079672 eV
energy without entropy = -165.68281845 energy(sigma->0) = -165.70147063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.1398115E+00 (-0.1397421E+00)
number of electron 136.0000032 magnetization 30.3144506
augmentation part -7.0080219 magnetization 26.9640097
Broyden mixing:
rms(total) = 0.25026E+01 rms(broyden)= 0.25024E+01
rms(prec ) = 0.26394E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12328.79588896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.38716831
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02803611
eigenvalues EBANDS = -954.66607217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.85060821 eV
energy without entropy = -165.82257210 energy(sigma->0) = -165.84126284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2190492E+02 (-0.6797962E+01)
number of electron 136.0000030 magnetization 25.4376305
augmentation part -7.0202512 magnetization 22.8286403
Broyden mixing:
rms(total) = 0.16526E+01 rms(broyden)= 0.16525E+01
rms(prec ) = 0.17040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9346
0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12433.74499004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.48175308
PAW double counting = 6154.59358885 -5595.03480997
entropy T*S EENTRO = -0.03611609
eigenvalues EBANDS = -843.89788010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.94568361 eV
energy without entropy = -143.90956752 energy(sigma->0) = -143.93364491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3895661E+01 (-0.2148660E+01)
number of electron 136.0000026 magnetization 20.9909401
augmentation part -7.1271200 magnetization 18.4945082
Broyden mixing:
rms(total) = 0.11380E+01 rms(broyden)= 0.11379E+01
rms(prec ) = 0.11732E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
1.4642 0.7247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12485.95781460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.62263659
PAW double counting = 9223.76605493 -8665.18330393
entropy T*S EENTRO = -0.02690922
eigenvalues EBANDS = -793.68168979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.05002237 eV
energy without entropy = -140.02311315 energy(sigma->0) = -140.04105263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.3385653E+01 (-0.4555534E+00)
number of electron 136.0000027 magnetization 16.0011008
augmentation part -7.0629824 magnetization 13.5490078
Broyden mixing:
rms(total) = 0.74457E+00 rms(broyden)= 0.74455E+00
rms(prec ) = 0.75783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1974
1.9300 1.0103 0.6521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12515.67687071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.19670609
PAW double counting = 11372.61801027 -10814.43271967
entropy T*S EENTRO = -0.02391638
eigenvalues EBANDS = -765.37974960
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.43567535 eV
energy without entropy = -143.41175897 energy(sigma->0) = -143.42770322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5119591E+01 (-0.3115522E+00)
number of electron 136.0000029 magnetization 13.3460799
augmentation part -6.9546999 magnetization 11.6452115
Broyden mixing:
rms(total) = 0.56252E+00 rms(broyden)= 0.56248E+00
rms(prec ) = 0.57333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.4228 0.9118 0.9118 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12547.68878907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.82059082
PAW double counting = 12930.78411861 -12372.88719894
entropy T*S EENTRO = -0.01255048
eigenvalues EBANDS = -736.58653270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.55526657 eV
energy without entropy = -148.54271609 energy(sigma->0) = -148.55108308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.3266957E+01 (-0.1111236E+00)
number of electron 136.0000028 magnetization 7.8975683
augmentation part -6.9610067 magnetization 6.6420510
Broyden mixing:
rms(total) = 0.45121E+00 rms(broyden)= 0.45121E+00
rms(prec ) = 0.45578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
2.9429 1.2163 1.2163 0.7850 0.5996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12562.97575142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.90733094
PAW double counting = 13405.89270739 -12848.07267159
entropy T*S EENTRO = -0.00492360
eigenvalues EBANDS = -723.41053065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.82222399 eV
energy without entropy = -151.81730039 energy(sigma->0) = -151.82058279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9209567E+01 (-0.6891591E+00)
number of electron 136.0000026 magnetization 5.4433758
augmentation part -6.9931620 magnetization 4.9050257
Broyden mixing:
rms(total) = 0.34630E+00 rms(broyden)= 0.34623E+00
rms(prec ) = 0.36357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3763
3.3254 1.7497 0.9113 0.9113 0.7497 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12578.28757146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.67411879
PAW double counting = 13569.02841842 -13011.08723093
entropy T*S EENTRO = -0.00334629
eigenvalues EBANDS = -712.66421860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.03179082 eV
energy without entropy = -161.02844452 energy(sigma->0) = -161.03067539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.5377292E+01 (-0.3619189E+00)
number of electron 136.0000027 magnetization 2.6972353
augmentation part -6.9610865 magnetization 2.7116171
Broyden mixing:
rms(total) = 0.23467E+00 rms(broyden)= 0.23462E+00
rms(prec ) = 0.24813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4943
3.9336 2.2950 1.0606 1.0606 0.7577 0.7577 0.5951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12571.82584816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.45051018
PAW double counting = 13189.42871301 -12631.24699647
entropy T*S EENTRO = 0.01428619
eigenvalues EBANDS = -720.98500401
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.40908278 eV
energy without entropy = -166.42336897 energy(sigma->0) = -166.41384484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4024967E+01 (-0.3836481E+00)
number of electron 136.0000029 magnetization 1.2851315
augmentation part -6.9193430 magnetization 1.2875871
Broyden mixing:
rms(total) = 0.13896E+00 rms(broyden)= 0.13889E+00
rms(prec ) = 0.15356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6692
5.8522 2.5205 0.9408 0.9408 0.9426 0.9426 0.6070 0.6070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12562.99514619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.23285871
PAW double counting = 12828.69147773 -12270.30601792
entropy T*S EENTRO = 0.03024470
eigenvalues EBANDS = -731.27802576
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.43404933 eV
energy without entropy = -170.46429402 energy(sigma->0) = -170.44413089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1751720E+01 (-0.1293487E+00)
number of electron 136.0000028 magnetization 1.2230744
augmentation part -6.9208446 magnetization 1.1772713
Broyden mixing:
rms(total) = 0.87264E-01 rms(broyden)= 0.87258E-01
rms(prec ) = 0.10403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6097
6.0928 2.4957 0.9783 0.9783 1.0180 1.0180 0.6571 0.6571 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12558.85527628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.39650806
PAW double counting = 12748.31595016 -12189.89886936
entropy T*S EENTRO = 0.02439902
eigenvalues EBANDS = -736.03174134
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.18576902 eV
energy without entropy = -172.21016804 energy(sigma->0) = -172.19390203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.6203753E+00 (-0.3487337E-01)
number of electron 136.0000028 magnetization 0.8967050
augmentation part -6.9367593 magnetization 0.8424894
Broyden mixing:
rms(total) = 0.69862E-01 rms(broyden)= 0.69842E-01
rms(prec ) = 0.86403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6364
6.3449 2.7083 1.3763 1.3763 0.9117 0.9117 0.7599 0.7599 0.6073 0.6073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12552.90891306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.97657765
PAW double counting = 12722.58188165 -12164.17789069
entropy T*S EENTRO = 0.02549600
eigenvalues EBANDS = -742.00641743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.80614435 eV
energy without entropy = -172.83164036 energy(sigma->0) = -172.81464302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3977671E+00 (-0.1989246E-01)
number of electron 136.0000028 magnetization 0.4375441
augmentation part -6.9427239 magnetization 0.3956629
Broyden mixing:
rms(total) = 0.38066E-01 rms(broyden)= 0.38064E-01
rms(prec ) = 0.47074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6489
6.7255 2.6663 2.0855 0.9103 0.9103 1.0698 1.0698 0.7458 0.7458 0.6046
0.6046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12540.19088722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.64909168
PAW double counting = 12603.01147299 -12044.58224719
entropy T*S EENTRO = 0.02562969
eigenvalues EBANDS = -754.47506491
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.20391148 eV
energy without entropy = -173.22954118 energy(sigma->0) = -173.21245471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1896336E+00 (-0.4832302E-02)
number of electron 136.0000028 magnetization 0.2756727
augmentation part -6.9435196 magnetization 0.2543322
Broyden mixing:
rms(total) = 0.23802E-01 rms(broyden)= 0.23799E-01
rms(prec ) = 0.30200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6321
6.8863 2.5865 2.4352 1.2184 1.2184 0.9009 0.9009 0.7761 0.7761 0.6529
0.6169 0.6169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12534.77010194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90801253
PAW double counting = 12617.05782854 -12058.64186474
entropy T*S EENTRO = 0.02514933
eigenvalues EBANDS = -759.81282054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.39354506 eV
energy without entropy = -173.41869438 energy(sigma->0) = -173.40192816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1191733E+00 (-0.1121351E-02)
number of electron 136.0000028 magnetization 0.1645566
augmentation part -6.9459811 magnetization 0.1523613
Broyden mixing:
rms(total) = 0.16099E-01 rms(broyden)= 0.16098E-01
rms(prec ) = 0.21030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6457
6.9476 3.0279 2.2797 1.6699 0.9079 0.9079 1.1136 1.1136 0.7895 0.7895
0.6013 0.6229 0.6229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12531.16883283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10047121
PAW double counting = 12603.79273828 -12045.39058924
entropy T*S EENTRO = 0.02504111
eigenvalues EBANDS = -763.32688124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.51271831 eV
energy without entropy = -173.53775942 energy(sigma->0) = -173.52106535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1147740E+00 (-0.7978856E-03)
number of electron 136.0000028 magnetization 0.0940345
augmentation part -6.9472880 magnetization 0.0888163
Broyden mixing:
rms(total) = 0.90189E-02 rms(broyden)= 0.90182E-02
rms(prec ) = 0.12190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6686
6.9869 3.1253 2.8957 1.9441 1.1689 1.1689 0.8987 0.8987 0.8452 0.8452
0.7259 0.6246 0.6246 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12527.06645924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.29809358
PAW double counting = 12583.96828800 -12025.58179777
entropy T*S EENTRO = 0.02508355
eigenvalues EBANDS = -767.33079012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.62749232 eV
energy without entropy = -173.65257588 energy(sigma->0) = -173.63585351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.6629683E-01 (-0.3495289E-03)
number of electron 136.0000028 magnetization 0.0615580
augmentation part -6.9470222 magnetization 0.0582515
Broyden mixing:
rms(total) = 0.59159E-02 rms(broyden)= 0.59152E-02
rms(prec ) = 0.79157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6670
7.0589 3.4783 3.0240 2.0602 1.1958 1.1958 0.8992 0.8992 0.9924 0.8104
0.8104 0.7319 0.6084 0.6201 0.6201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12524.92045657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.38812834
PAW double counting = 12589.70725880 -12031.33126272
entropy T*S EENTRO = 0.02511473
eigenvalues EBANDS = -769.44259188
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.69378916 eV
energy without entropy = -173.71890388 energy(sigma->0) = -173.70216073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2788747E-01 (-0.1451420E-03)
number of electron 136.0000028 magnetization 0.0358923
augmentation part -6.9472551 magnetization 0.0330866
Broyden mixing:
rms(total) = 0.42556E-02 rms(broyden)= 0.42553E-02
rms(prec ) = 0.54617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
7.0451 4.1713 3.0053 1.9400 1.7929 1.1962 1.1962 0.8973 0.8973 0.8329
0.8329 0.8013 0.8013 0.6074 0.6157 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12523.41391300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.43631876
PAW double counting = 12589.45094591 -12031.07599048
entropy T*S EENTRO = 0.02511466
eigenvalues EBANDS = -770.92779179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.72167663 eV
energy without entropy = -173.74679128 energy(sigma->0) = -173.73004818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2014912E-01 (-0.1764387E-03)
number of electron 136.0000028 magnetization 0.0149789
augmentation part -6.9475284 magnetization 0.0127583
Broyden mixing:
rms(total) = 0.22934E-02 rms(broyden)= 0.22932E-02
rms(prec ) = 0.29550E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
7.0242 5.1760 3.0140 2.4255 2.1470 1.2247 1.2247 0.8971 0.8971 0.9022
0.9022 0.7989 0.7989 0.6099 0.6099 0.6418 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12522.05515605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.46994018
PAW double counting = 12592.76787765 -12034.39194377
entropy T*S EENTRO = 0.02512649
eigenvalues EBANDS = -772.27406671
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.74182574 eV
energy without entropy = -173.76695223 energy(sigma->0) = -173.75020124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5564982E-02 (-0.5499829E-04)
number of electron 136.0000028 magnetization 0.0059288
augmentation part -6.9476439 magnetization 0.0047423
Broyden mixing:
rms(total) = 0.14050E-02 rms(broyden)= 0.14048E-02
rms(prec ) = 0.18773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7751
7.0726 5.7106 2.9979 2.8611 1.9332 1.2803 1.2803 0.8971 0.8971 1.0825
1.0825 0.8167 0.8167 0.6937 0.6937 0.6135 0.6135 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12521.47274181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.47937028
PAW double counting = 12593.64386017 -12035.26686685
entropy T*S EENTRO = 0.02510513
eigenvalues EBANDS = -772.85365393
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.74739073 eV
energy without entropy = -173.77249586 energy(sigma->0) = -173.75575910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2025039E-02 (-0.1749243E-04)
number of electron 136.0000028 magnetization 0.0025843
augmentation part -6.9477572 magnetization 0.0020266
Broyden mixing:
rms(total) = 0.87185E-03 rms(broyden)= 0.87167E-03
rms(prec ) = 0.12627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7936
7.0562 6.2258 3.0193 3.0193 1.8038 1.8038 1.2834 1.2834 0.8972 0.8972
0.9583 0.9583 0.8216 0.8216 0.7251 0.6544 0.6133 0.6133 0.6226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12521.15431093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.48361816
PAW double counting = 12592.72710266 -12034.35013930
entropy T*S EENTRO = 0.02510437
eigenvalues EBANDS = -773.16983123
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.74941576 eV
energy without entropy = -173.77452013 energy(sigma->0) = -173.75778389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6355027E-03 (-0.1035798E-04)
number of electron 136.0000028 magnetization -0.0003156
augmentation part -6.9477496 magnetization -0.0005880
Broyden mixing:
rms(total) = 0.49443E-03 rms(broyden)= 0.49437E-03
rms(prec ) = 0.79672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8208
7.1227 6.6346 3.2304 3.2304 2.0515 2.0515 1.2695 1.2695 0.8972 0.8972
1.0687 1.0687 0.8387 0.8387 0.7348 0.7348 0.6280 0.6280 0.6108 0.6108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12520.94528283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.48454385
PAW double counting = 12592.17646254 -12033.79952556
entropy T*S EENTRO = 0.02511106
eigenvalues EBANDS = -773.37854945
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.75005127 eV
energy without entropy = -173.77516232 energy(sigma->0) = -173.75842162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1969718E-03 (-0.4670660E-05)
number of electron 136.0000028 magnetization -0.0007547
augmentation part -6.9477556 magnetization -0.0008208
Broyden mixing:
rms(total) = 0.34484E-03 rms(broyden)= 0.34480E-03
rms(prec ) = 0.55263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8053
7.1111 6.8469 3.3521 3.2391 2.2999 1.7246 0.8973 0.8973 1.2979 1.2979
1.2389 1.2389 0.8914 0.8371 0.8371 0.7140 0.7140 0.6170 0.6170 0.6206
0.6206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12520.80673491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.48480471
PAW double counting = 12591.97626145 -12033.59915549
entropy T*S EENTRO = 0.02510701
eigenvalues EBANDS = -773.51719842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.75024824 eV
energy without entropy = -173.77535525 energy(sigma->0) = -173.75861724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.4882245E-04 (-0.1337432E-05)
number of electron 136.0000028 magnetization -0.0010009
augmentation part -6.9477660 magnetization -0.0010135
Broyden mixing:
rms(total) = 0.20133E-03 rms(broyden)= 0.20131E-03
rms(prec ) = 0.36194E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8350
7.0889 7.0889 3.4110 3.4110 2.5380 1.9474 1.9474 1.3094 1.2525 1.2525
0.8972 0.8972 0.9033 0.9033 0.8271 0.8271 0.7004 0.7004 0.6190 0.6190
0.6150 0.6150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12520.71772685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.48529552
PAW double counting = 12591.90203221 -12033.52497445
entropy T*S EENTRO = 0.02510806
eigenvalues EBANDS = -773.60571735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.75029706 eV
energy without entropy = -173.77540512 energy(sigma->0) = -173.75866642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1768090E-04 (-0.1123242E-05)
number of electron 136.0000028 magnetization -0.0009934
augmentation part -6.9477375 magnetization -0.0009663
Broyden mixing:
rms(total) = 0.16694E-03 rms(broyden)= 0.16691E-03
rms(prec ) = 0.23796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8471
7.3969 7.0022 4.2863 3.2332 2.7607 2.1445 1.6461 1.4643 1.2281 1.2281
0.8972 0.8972 1.1075 0.9047 0.8471 0.8471 0.7359 0.7359 0.6486 0.6381
0.6129 0.6129 0.6071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12520.64015087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.48558580
PAW double counting = 12591.83740758 -12033.46042195
entropy T*S EENTRO = 0.02511012
eigenvalues EBANDS = -773.68295066
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.75031474 eV
energy without entropy = -173.77542487 energy(sigma->0) = -173.75868478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5775367E-05 (-0.3640178E-06)
number of electron 136.0000028 magnetization -0.0009934
augmentation part -6.9477375 magnetization -0.0009663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9040.56848913
-Hartree energ DENC = -12520.61449824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.48561368
PAW double counting = 12591.82665867 -12033.44967515
entropy T*S EENTRO = 0.02510936
eigenvalues EBANDS = -773.70857830
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.75032052 eV
energy without entropy = -173.77542987 energy(sigma->0) = -173.75869030
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -89.5193 2 -89.5436 3 -89.7598 4 -90.1562 5 -89.6583
6 -89.9012 7 -89.6911 8 -89.9962 9 -89.9757 10 -89.6941
11 -89.6145 12 -89.6619 13 -89.8996 14 -89.5950 15 -89.9275
16 -89.8024 17 -89.8624 18 -90.0845 19 -90.2123 20 -89.8186
21 -89.7576 22 -89.8765 23 -89.8585 24 -89.9167 25 -89.9654
26 -89.7501 27 -90.4301 28 -89.7285 29 -89.9516 30 -89.7289
31 -89.8817 32 -89.8262 33 -37.0991 34 -37.1150 35 -76.2984
E-fermi : -0.5277 XC(G=0): -4.5044 alpha+bet : -4.7798
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.8244 1.00000
2 -12.8330 1.00000
3 -11.8462 1.00000
4 -11.7872 1.00000
5 -11.2915 1.00000
6 -10.7929 1.00000
7 -10.5831 1.00000
8 -10.4485 1.00000
9 -10.1837 1.00000
10 -10.0686 1.00000
11 -9.8521 1.00000
12 -9.5450 1.00000
13 -9.1950 1.00000
14 -8.9965 1.00000
15 -8.8878 1.00000
16 -8.6882 1.00000
17 -8.5304 1.00000
18 -8.3313 1.00000
19 -8.0343 1.00000
20 -7.8789 1.00000
21 -7.7696 1.00000
22 -7.4948 1.00000
23 -7.1265 1.00000
24 -6.9561 1.00000
25 -6.6413 1.00000
26 -6.4667 1.00000
27 -6.3121 1.00000
28 -6.1607 1.00000
29 -5.9753 1.00000
30 -5.8565 1.00000
31 -5.5477 1.00000
32 -5.1702 1.00000
33 -4.9183 1.00000
34 -4.7618 1.00000
35 -4.6002 1.00000
36 -4.4510 1.00000
37 -4.1998 1.00000
38 -4.1971 1.00000
39 -4.1227 1.00000
40 -3.9994 1.00000
41 -3.6890 1.00000
42 -3.6117 1.00000
43 -3.4786 1.00000
44 -3.4058 1.00000
45 -3.2231 1.00000
46 -3.2023 1.00000
47 -3.0946 1.00000
48 -2.9958 1.00000
49 -2.9488 1.00000
50 -2.7827 1.00000
51 -2.7031 1.00000
52 -2.6393 1.00000
53 -2.5689 1.00000
54 -2.5091 1.00000
55 -2.3392 1.00000
56 -2.2103 1.00000
57 -2.1125 1.00000
58 -1.8940 1.00000
59 -1.8674 1.00000
60 -1.7841 1.00000
61 -1.5913 1.00000
62 -1.5135 1.00000
63 -1.4496 1.00000
64 -1.2417 1.00000
65 -1.0860 1.00029
66 -1.0560 1.00060
67 -0.9386 1.00668
68 -0.7998 1.03312
69 -0.0115 -0.00080
70 0.0526 -0.00016
71 0.2511 -0.00000
72 0.3293 -0.00000
73 0.4788 -0.00000
74 0.7231 -0.00000
75 0.7830 -0.00000
76 1.0543 -0.00000
77 1.0910 -0.00000
78 1.1706 -0.00000
79 1.2853 -0.00000
80 1.3547 -0.00000
81 1.4406 -0.00000
82 1.5370 -0.00000
83 1.5643 -0.00000
84 1.6316 -0.00000
85 1.7012 -0.00000
86 1.7791 -0.00000
87 1.9855 -0.00000
88 2.0608 -0.00000
89 2.0891 -0.00000
90 2.2007 -0.00000
91 2.3352 -0.00000
92 2.4433 -0.00000
93 2.6325 -0.00000
94 2.6535 -0.00000
95 2.8624 -0.00000
96 2.8859 -0.00000
97 3.0274 -0.00000
98 3.1222 -0.00000
99 3.1698 -0.00000
100 3.2756 -0.00000
101 3.3985 -0.00000
102 3.4814 -0.00000
103 3.5932 -0.00000
104 3.6799 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.8239 1.00000
2 -12.3585 1.00000
3 -12.2161 1.00000
4 -11.4568 1.00000
5 -11.3070 1.00000
6 -11.2304 1.00000
7 -11.1516 1.00000
8 -10.8123 1.00000
9 -10.5057 1.00000
10 -9.7997 1.00000
11 -9.6939 1.00000
12 -9.6411 1.00000
13 -9.3058 1.00000
14 -8.8252 1.00000
15 -8.7220 1.00000
16 -8.5965 1.00000
17 -8.2974 1.00000
18 -8.0858 1.00000
19 -7.9511 1.00000
20 -7.4975 1.00000
21 -7.0647 1.00000
22 -6.9695 1.00000
23 -6.8372 1.00000
24 -6.7139 1.00000
25 -6.6290 1.00000
26 -6.4295 1.00000
27 -6.3707 1.00000
28 -6.0285 1.00000
29 -5.8449 1.00000
30 -5.7787 1.00000
31 -5.3283 1.00000
32 -5.2213 1.00000
33 -5.0626 1.00000
34 -4.9614 1.00000
35 -4.8646 1.00000
36 -4.6993 1.00000
37 -4.6727 1.00000
38 -4.4204 1.00000
39 -4.3837 1.00000
40 -4.1612 1.00000
41 -3.9690 1.00000
42 -3.9316 1.00000
43 -3.8204 1.00000
44 -3.7423 1.00000
45 -3.6515 1.00000
46 -3.5762 1.00000
47 -3.5075 1.00000
48 -3.4089 1.00000
49 -3.0886 1.00000
50 -2.9591 1.00000
51 -2.8572 1.00000
52 -2.7684 1.00000
53 -2.6019 1.00000
54 -2.4726 1.00000
55 -2.3965 1.00000
56 -2.3505 1.00000
57 -2.0509 1.00000
58 -1.9727 1.00000
59 -1.8413 1.00000
60 -1.8030 1.00000
61 -1.7820 1.00000
62 -1.6158 1.00000
63 -1.4726 1.00000
64 -1.4079 1.00000
65 -1.1449 1.00006
66 -1.0546 1.00062
67 -0.9080 1.01086
68 -0.6795 0.97877
69 0.1659 -0.00001
70 0.2344 -0.00000
71 0.3493 -0.00000
72 0.4798 -0.00000
73 0.5900 -0.00000
74 0.8609 -0.00000
75 0.9555 -0.00000
76 1.1198 -0.00000
77 1.1693 -0.00000
78 1.3721 -0.00000
79 1.4438 -0.00000
80 1.6304 -0.00000
81 1.7182 -0.00000
82 1.8602 -0.00000
83 1.8987 -0.00000
84 2.0060 -0.00000
85 2.0786 -0.00000
86 2.1967 -0.00000
87 2.3449 -0.00000
88 2.4929 -0.00000
89 2.5562 -0.00000
90 2.5988 -0.00000
91 2.7276 -0.00000
92 2.8608 -0.00000
93 2.9938 -0.00000
94 3.1328 -0.00000
95 3.2001 -0.00000
96 3.2881 -0.00000
97 3.3551 -0.00000
98 3.4786 -0.00000
99 3.4837 -0.00000
100 3.5600 -0.00000
101 3.6182 -0.00000
102 3.7092 -0.00000
103 3.7589 -0.00000
104 3.8262 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.8243 1.00000
2 -12.6379 1.00000
3 -12.4773 1.00000
4 -11.4068 1.00000
5 -11.0333 1.00000
6 -10.6499 1.00000
7 -10.5603 1.00000
8 -10.4264 1.00000
9 -10.2951 1.00000
10 -10.1356 1.00000
11 -10.0334 1.00000
12 -9.5543 1.00000
13 -9.4222 1.00000
14 -9.0153 1.00000
15 -8.9645 1.00000
16 -8.6665 1.00000
17 -8.5027 1.00000
18 -8.4185 1.00000
19 -8.0537 1.00000
20 -7.6346 1.00000
21 -7.4787 1.00000
22 -7.2690 1.00000
23 -7.2381 1.00000
24 -6.9402 1.00000
25 -6.8328 1.00000
26 -6.4976 1.00000
27 -6.3293 1.00000
28 -6.1850 1.00000
29 -5.9639 1.00000
30 -5.8532 1.00000
31 -5.6005 1.00000
32 -5.3235 1.00000
33 -5.0131 1.00000
34 -4.8443 1.00000
35 -4.4402 1.00000
36 -4.3487 1.00000
37 -4.2364 1.00000
38 -4.1527 1.00000
39 -4.0275 1.00000
40 -3.8503 1.00000
41 -3.8015 1.00000
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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
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Alpha Z 24.76345 24.76345 24.76345
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Hartree 12187.07900-11373.39506 11706.87027 12.10419 -4.05115 14.21069
E(xc) -436.85802 -436.96740 -436.65569 -0.17447 0.21885 0.65989
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augment -187.87227 -184.12918 -187.27232 -0.22686 -0.09227 1.07111
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -1.9467031 -0.8678486 8.5970189 2.4202718 0.4231123 -10.8328710
in kB -1.9100042 -0.8514881 8.4349496 2.3746453 0.4151359 -10.6286518
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VOLUME and BASIS-vectors are now :
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7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.153E+02 -.278E+03 0.208E+01 0.147E+02 0.280E+03 -.272E+01 0.713E+00 -.201E+01 0.700E+00 -.514E-04 -.103E-04 -.699E-04
0.113E+02 0.293E+03 0.263E+02 -.108E+02 -.295E+03 -.259E+02 -.538E+00 0.270E+01 -.440E+00 0.510E-04 -.890E-04 0.143E-03
0.404E+01 -.147E+03 -.194E+00 -.375E+01 0.145E+03 0.530E+00 -.199E+00 0.246E+01 -.403E+00 0.620E-04 0.182E-03 0.279E-04
-.925E-01 0.221E+03 0.276E+02 -.857E+00 -.222E+03 -.277E+02 0.964E+00 0.184E+00 0.435E-01 -.348E-04 -.120E-03 0.743E-04
-.136E+01 0.125E+03 -.225E+02 0.133E+01 -.123E+03 0.222E+02 0.220E-01 -.226E+01 0.291E+00 -.218E-04 0.229E-04 -.493E-04
0.841E-01 -.621E+02 0.158E+02 0.107E+01 0.594E+02 -.156E+02 -.119E+01 0.271E+01 -.364E+00 -.449E-05 0.276E-03 0.114E-03
0.816E+01 0.131E+03 -.377E+01 -.763E+01 -.130E+03 0.348E+01 -.580E+00 -.174E+01 0.275E+00 0.820E-05 -.303E-04 -.344E-04
-.254E+01 -.437E+02 0.255E+02 0.117E+01 0.455E+02 -.258E+02 0.138E+01 -.159E+01 0.285E+00 -.168E-04 0.273E-03 0.117E-03
-.159E+02 -.274E+03 0.495E+02 0.163E+02 0.277E+03 -.513E+02 -.413E+00 -.297E+01 0.189E+01 -.290E-07 -.168E-03 0.162E-03
-.207E+00 0.256E+03 -.554E+02 0.715E-01 -.257E+03 0.549E+02 0.897E-01 0.807E+00 0.541E+00 0.386E-04 -.154E-03 -.137E-03
0.944E+01 -.224E+03 -.317E+02 -.819E+01 0.224E+03 0.302E+02 -.107E+01 -.423E+00 0.129E+01 -.923E-04 0.526E-04 -.109E-04
0.308E+01 0.304E+03 0.593E+01 -.291E+01 -.306E+03 -.874E+01 -.227E+00 0.233E+01 0.275E+01 -.162E-04 -.119E-03 -.845E-04
-.956E+00 0.154E+03 0.179E+02 -.348E+00 -.153E+03 -.182E+02 0.129E+01 -.145E+01 0.182E+00 0.235E-04 -.503E-04 0.823E-04
-.795E+00 -.132E+03 -.142E+02 0.124E+01 0.130E+03 0.138E+02 -.464E+00 0.205E+01 0.463E+00 0.308E-04 0.215E-03 -.212E-03
0.148E+01 0.114E+03 -.839E+01 -.104E+01 -.113E+03 0.692E+01 -.422E+00 -.108E+01 0.149E+01 -.621E-04 0.705E-05 -.431E-04
0.717E+00 -.105E+03 -.209E+02 -.161E+01 0.104E+03 0.223E+02 0.883E+00 0.650E+00 -.140E+01 -.303E-04 0.259E-03 -.752E-04
0.760E+01 -.185E+03 -.693E+01 -.799E+01 0.184E+03 0.602E+01 0.382E+00 0.895E+00 0.925E+00 0.900E-05 0.163E-03 -.758E-04
-.581E+01 0.221E+03 0.259E+02 0.651E+01 -.221E+03 -.254E+02 -.778E+00 -.204E+00 -.476E+00 0.451E-04 -.801E-04 0.396E-04
0.337E+01 -.198E+03 0.131E+01 -.221E+01 0.199E+03 -.163E+01 -.126E+01 -.767E+00 0.408E+00 -.329E-04 0.166E-03 0.213E-04
-.626E+01 0.171E+03 0.262E+02 0.574E+01 -.170E+03 -.262E+02 0.453E+00 -.160E+01 -.166E-01 -.417E-04 -.418E-04 0.309E-04
-.503E+01 0.153E+03 -.246E+02 0.442E+01 -.152E+03 0.242E+02 0.688E+00 -.905E+00 0.436E+00 0.151E-04 0.691E-05 -.527E-04
0.616E+01 -.755E+02 0.232E+02 -.581E+01 0.759E+02 -.228E+02 -.437E+00 -.358E+00 -.300E+00 0.431E-04 0.283E-03 0.581E-04
0.129E+01 0.980E+02 -.945E+01 -.537E+00 -.988E+02 0.898E+01 -.758E+00 0.400E+00 0.377E+00 -.243E-05 0.704E-05 -.656E-05
-.698E+01 -.824E+02 0.273E+02 0.563E+01 0.805E+02 -.284E+02 0.142E+01 0.207E+01 0.110E+01 -.979E-05 0.298E-03 0.151E-03
0.556E+02 -.255E+03 0.964E+02 -.564E+02 0.255E+03 -.101E+03 0.121E+01 -.194E+00 0.578E+01 -.260E-03 -.260E-03 -.330E-03
-.555E+01 0.273E+03 -.449E+02 0.492E+01 -.273E+03 0.449E+02 0.547E+00 0.602E+00 -.303E-01 -.618E-04 -.132E-03 -.126E-03
-.682E+02 -.171E+03 -.974E+01 0.693E+02 0.170E+03 0.874E+01 -.250E+01 0.206E+01 0.147E+01 0.435E-03 -.358E-03 -.238E-03
0.481E+01 0.300E+03 0.150E+02 -.379E+01 -.303E+03 -.180E+02 -.956E+00 0.301E+01 0.302E+01 0.370E-04 -.146E-03 -.504E-04
0.264E+00 0.130E+03 0.610E+01 -.159E+01 -.129E+03 -.744E+01 0.131E+01 -.169E+01 0.126E+01 -.847E-05 0.365E-04 0.361E-04
0.402E+01 -.104E+03 -.114E+02 -.392E+01 0.102E+03 0.127E+02 -.116E+00 0.143E+01 -.115E+01 -.481E-05 0.240E-03 -.102E-03
0.101E+00 0.105E+03 -.655E+01 0.138E+01 -.104E+03 0.503E+01 -.142E+01 -.422E+00 0.146E+01 0.510E-04 0.724E-04 -.497E-04
-.793E+01 -.104E+03 -.265E+02 0.775E+01 0.103E+03 0.270E+02 0.330E+00 -.196E-01 -.253E+00 0.141E-04 0.189E-03 -.731E-04
-.850E+01 -.694E+02 -.178E+02 0.892E+01 0.700E+02 0.199E+02 -.836E+00 -.110E+01 -.389E+01 -.799E-05 -.279E-03 -.489E-04
0.493E+00 -.626E+02 0.226E+02 -.971E+00 0.621E+02 -.246E+02 0.946E+00 0.106E+01 0.386E+01 0.267E-04 -.261E-03 0.139E-03
0.240E+02 -.460E+03 -.989E+02 -.302E+02 0.482E+03 0.120E+03 0.697E+01 -.237E+02 -.224E+02 0.206E-03 -.401E-03 -.706E-03
-----------------------------------------------------------------------------------------------
-.545E+01 0.191E+02 0.791E+00 0.675E-13 -.171E-12 0.711E-13 0.543E+01 -.191E+02 -.815E+00 0.336E-03 0.502E-04 -.138E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.09493 10.39693 1.13451 0.080732 -0.003041 0.063064
6.56314 4.58620 4.65674 -0.054873 0.111706 -0.030300
1.00235 8.82081 2.12981 0.092549 0.108073 -0.066303
0.75350 5.60276 3.62664 0.014736 -0.109956 -0.074605
6.26692 6.58294 0.28272 -0.007771 0.004682 -0.062690
7.32533 8.32451 5.63850 -0.035982 0.018419 -0.131251
0.63136 6.57880 1.48276 -0.049541 -0.076861 -0.012170
1.50860 7.99631 4.23743 0.015493 0.211802 0.012836
6.37745 10.82097 5.58149 0.012888 -0.194666 0.070260
5.92047 4.81218 9.57236 -0.045046 0.029602 0.045596
0.40143 10.08642 7.08620 0.173976 0.045594 -0.153402
0.14973 4.05875 8.31105 -0.063397 -0.072345 -0.065068
6.90702 6.13089 6.44101 -0.014412 -0.037794 -0.090005
6.61725 8.75127 10.30392 -0.021965 -0.024482 0.094578
1.06380 6.36432 7.97973 0.014665 0.040246 0.028643
0.75638 8.56449 8.85434 -0.005276 0.011916 -0.030451
3.19563 9.08644 1.30682 -0.003771 0.247375 0.019897
2.84135 5.76285 4.55844 -0.079368 -0.064338 0.050801
5.27063 9.47219 2.21438 -0.104857 0.134825 0.082797
4.98347 6.18337 3.69822 -0.068974 -0.174835 -0.019565
2.51514 6.31235 0.11308 0.073287 -0.058257 0.006776
3.34760 8.59240 5.65048 -0.086926 -0.001783 0.032136
4.32827 6.91410 1.56200 -0.003597 -0.378582 -0.093164
5.31228 8.45121 4.33448 0.069689 0.176646 0.002304
2.39158 10.87919 5.95315 0.453648 0.269955 0.999562
2.14393 4.57405 9.41971 -0.085766 0.087331 -0.045269
4.61856 10.20617 7.03408 -1.352812 0.993177 0.478722
4.12258 4.13416 8.14371 0.063244 0.021050 -0.005527
3.06461 6.42996 6.78001 -0.013147 0.022423 -0.086222
2.83363 8.43805 9.92990 -0.010614 0.060797 0.067031
5.14489 6.44561 7.91928 0.057767 -0.019191 -0.050350
4.83426 8.64845 8.76272 0.143119 -0.244281 0.285715
5.14346 13.62250 6.82112 -0.416775 -0.472082 -1.861093
4.96553 13.40348 6.04529 0.467925 0.586750 1.845309
3.36589 11.38517 7.41671 0.791153 -1.249872 -1.308592
-----------------------------------------------------------------------------------
total drift: -0.022103 0.001522 -0.024480
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -173.7503205175 eV
energy without entropy= -173.7754298737 energy(sigma->0) = -173.75869030
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.2 %
volume of typ 2: 0.0 %
volume of typ 3: 0.1 %