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 2024.09.10 19:06:50
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 = 60
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 = 0.75 0.32 0.77 1.11 0.73
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 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
POTCAR: PAW_PBE C 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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 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 0.325 0.438 0.486- 3 1.03 2 1.04 24 1.48 31 2.03
2 0.331 0.456 0.552- 1 1.04
3 0.364 0.396 0.470- 1 1.03
4 0.278 0.705 0.683- 25 1.10
5 0.230 0.604 0.677- 25 1.10
6 0.310 0.605 0.731- 25 1.10
7 0.336 0.833 0.398- 26 1.10
8 0.256 0.810 0.446- 26 1.10
9 0.328 0.817 0.516- 26 1.10
10 0.116 0.437 0.597- 27 1.10
11 0.144 0.325 0.608- 27 1.10
12 0.164 0.405 0.692- 27 1.10
13 0.341 0.159 0.555- 28 1.11
14 0.255 0.166 0.518- 28 1.11
15 0.321 0.142 0.440- 28 1.11
16 0.176 0.690 0.522- 29 1.10
17 0.176 0.633 0.418- 29 1.10
18 0.171 0.572 0.520- 29 1.10
19 0.187 0.442 0.376- 30 1.10
20 0.252 0.381 0.322- 30 1.11
21 0.177 0.328 0.354- 30 1.10
22 0.302 0.507 0.367- 24 1.10
23 0.378 0.541 0.418- 24 1.10
24 0.326 0.520 0.432- 22 1.10 23 1.10 1 1.48 32 1.89
25 0.281 0.632 0.675- 6 1.10 5 1.10 4 1.10 33 1.43
26 0.310 0.795 0.450- 7 1.10 9 1.10 8 1.10 34 1.43
27 0.158 0.395 0.619- 11 1.10 10 1.10 12 1.10 35 1.43
28 0.308 0.181 0.500- 13 1.11 14 1.11 15 1.11 36 1.44
29 0.194 0.630 0.487- 18 1.10 17 1.10 16 1.10 32 1.87
30 0.213 0.378 0.375- 21 1.10 19 1.10 20 1.11 31 1.91
31 0.249 0.349 0.490- 35 1.73 36 1.74 30 1.91 1 2.03
32 0.287 0.619 0.491- 34 1.65 33 1.66 29 1.87 24 1.89
33 0.315 0.609 0.595- 25 1.43 32 1.66
34 0.323 0.702 0.437- 26 1.43 32 1.65
35 0.218 0.417 0.573- 27 1.43 31 1.73
36 0.316 0.275 0.485- 28 1.44 31 1.74
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.325111560 0.437997610 0.485943680
0.331295750 0.456190380 0.552359620
0.364176050 0.396194820 0.469756220
0.277927200 0.705132730 0.683156930
0.230157530 0.603586810 0.677242310
0.309795110 0.604784800 0.731404940
0.336224670 0.832540550 0.398267850
0.255966570 0.809518810 0.445573250
0.328440940 0.817140800 0.516044620
0.115725670 0.437117260 0.596656240
0.144025720 0.324802720 0.607553590
0.164086580 0.405388440 0.691640540
0.340536140 0.158985200 0.555214610
0.254813180 0.165601120 0.517998130
0.321125950 0.142148550 0.439665380
0.176496170 0.690493790 0.521706360
0.176182980 0.632574480 0.418038560
0.170604860 0.571739860 0.520034550
0.187052580 0.442293380 0.375729760
0.252000180 0.380528810 0.321975770
0.176616670 0.327524360 0.353758440
0.301868840 0.506891650 0.367355920
0.377616440 0.540927600 0.417728440
0.325655720 0.520469840 0.431834370
0.280958030 0.632114430 0.675214110
0.309938870 0.794840000 0.450421000
0.157539990 0.395024910 0.619388220
0.307500360 0.180854490 0.500165270
0.193820510 0.629704080 0.487480640
0.213317830 0.377874820 0.374616610
0.248706150 0.349029750 0.489635240
0.286841530 0.619050250 0.490615840
0.314739260 0.608963680 0.594543780
0.323319480 0.702360050 0.437100320
0.217768090 0.416854680 0.572904680
0.315542560 0.274744880 0.485114960
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 62
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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 = 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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
ROPT = -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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
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
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 18
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 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 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.32511156 0.43799761 0.48594368
0.33129575 0.45619038 0.55235962
0.36417605 0.39619482 0.46975622
0.27792720 0.70513273 0.68315693
0.23015753 0.60358681 0.67724231
0.30979511 0.60478480 0.73140494
0.33622467 0.83254055 0.39826785
0.25596657 0.80951881 0.44557325
0.32844094 0.81714080 0.51604462
0.11572567 0.43711726 0.59665624
0.14402572 0.32480272 0.60755359
0.16408658 0.40538844 0.69164054
0.34053614 0.15898520 0.55521461
0.25481318 0.16560112 0.51799813
0.32112595 0.14214855 0.43966538
0.17649617 0.69049379 0.52170636
0.17618298 0.63257448 0.41803856
0.17060486 0.57173986 0.52003455
0.18705258 0.44229338 0.37572976
0.25200018 0.38052881 0.32197577
0.17661667 0.32752436 0.35375844
0.30186884 0.50689165 0.36735592
0.37761644 0.54092760 0.41772844
0.32565572 0.52046984 0.43183437
0.28095803 0.63211443 0.67521411
0.30993887 0.79484000 0.45042100
0.15753999 0.39502491 0.61938822
0.30750036 0.18085449 0.50016527
0.19382051 0.62970408 0.48748064
0.21331783 0.37787482 0.37461661
0.24870615 0.34902975 0.48963524
0.28684153 0.61905025 0.49061584
0.31473926 0.60896368 0.59454378
0.32331948 0.70236005 0.43710032
0.21776809 0.41685468 0.57290468
0.31554256 0.27474488 0.48511496
position of ions in cartesian coordinates (Angst):
6.50223120 6.56996415 7.28915520
6.62591500 6.84285570 8.28539430
7.28352100 5.94292230 7.04634330
5.55854400 10.57699095 10.24735395
4.60315060 9.05380215 10.15863465
6.19590220 9.07177200 10.97107410
6.72449340 12.48810825 5.97401775
5.11933140 12.14278215 6.68359875
6.56881880 12.25711200 7.74066930
2.31451340 6.55675890 8.94984360
2.88051440 4.87204080 9.11330385
3.28173160 6.08082660 10.37460810
6.81072280 2.38477800 8.32821915
5.09626360 2.48401680 7.76997195
6.42251900 2.13222825 6.59498070
3.52992340 10.35740685 7.82559540
3.52365960 9.48861720 6.27057840
3.41209720 8.57609790 7.80051825
3.74105160 6.63440070 5.63594640
5.04000360 5.70793215 4.82963655
3.53233340 4.91286540 5.30637660
6.03737680 7.60337475 5.51033880
7.55232880 8.11391400 6.26592660
6.51311440 7.80704760 6.47751555
5.61916060 9.48171645 10.12821165
6.19877740 11.92260000 6.75631500
3.15079980 5.92537365 9.29082330
6.15000720 2.71281735 7.50247905
3.87641020 9.44556120 7.31220960
4.26635660 5.66812230 5.61924915
4.97412300 5.23544625 7.34452860
5.73683060 9.28575375 7.35923760
6.29478520 9.13445520 8.91815670
6.46638960 10.53540075 6.55650480
4.35536180 6.25282020 8.59357020
6.31085120 4.12117320 7.27672440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 1289461. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4073. kBytes
fftplans : 172852. kBytes
grid : 430635. kBytes
one-center: 110. kBytes
wavefun : 651791. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2537
Maximum index for augmentation-charges 4526 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.6927767E+03 (-0.2074428E+04)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9406.10540573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.63612479
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = 0.00120153
eigenvalues EBANDS = -535.01279177
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 692.77672675 eV
energy without entropy = 692.77552523 energy(sigma->0) = 692.77632624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.5778798E+03 (-0.5408047E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9406.10540573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.63612479
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.01450359
eigenvalues EBANDS = -1112.87693010
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 114.89688330 eV
energy without entropy = 114.91138689 energy(sigma->0) = 114.90171783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2898890E+03 (-0.2878333E+03)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9406.10540573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.63612479
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.03856748
eigenvalues EBANDS = -1402.74188310
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.99213359 eV
energy without entropy = -174.95356611 energy(sigma->0) = -174.97927776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3682696E+02 (-0.3667252E+02)
number of electron 87.0000000 magnetization
augmentation part 87.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9406.10540573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.63612479
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05627578
eigenvalues EBANDS = -1439.55113438
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.81909317 eV
energy without entropy = -211.76281739 energy(sigma->0) = -211.80033458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.9885068E+00 (-0.9864943E+00)
number of electron 87.0000014 magnetization
augmentation part 4.2261458 magnetization
Broyden mixing:
rms(total) = 0.25806E+01 rms(broyden)= 0.25778E+01
rms(prec ) = 0.28059E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9406.10540573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.63612479
PAW double counting = 2573.98116666 -2551.36142167
entropy T*S EENTRO = -0.05641893
eigenvalues EBANDS = -1440.53949805
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.80759999 eV
energy without entropy = -212.75118106 energy(sigma->0) = -212.78879368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1772672E+02 (-0.4309097E+01)
number of electron 87.0000012 magnetization
augmentation part 3.6412600 magnetization
Broyden mixing:
rms(total) = 0.12798E+01 rms(broyden)= 0.12795E+01
rms(prec ) = 0.13543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3227
1.3227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9590.49698094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.82358547
PAW double counting = 4154.87537813 -4134.29501942
entropy T*S EENTRO = -0.05641869
eigenvalues EBANDS = -1246.56927676
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.08087928 eV
energy without entropy = -195.02446059 energy(sigma->0) = -195.06207305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.2543846E+01 (-0.6499298E+00)
number of electron 87.0000012 magnetization
augmentation part 3.5298055 magnetization
Broyden mixing:
rms(total) = 0.61491E+00 rms(broyden)= 0.61477E+00
rms(prec ) = 0.65084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
1.2798 1.7904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9678.77658842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.88053869
PAW double counting = 5904.81732213 -5884.61300158
entropy T*S EENTRO = -0.05641858
eigenvalues EBANDS = -1160.42673850
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.53703333 eV
energy without entropy = -192.48061475 energy(sigma->0) = -192.51822713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7037552E+00 (-0.1137650E+00)
number of electron 87.0000012 magnetization
augmentation part 3.5727745 magnetization
Broyden mixing:
rms(total) = 0.16330E+00 rms(broyden)= 0.16325E+00
rms(prec ) = 0.19097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
2.2886 1.1525 1.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9722.84664954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.39656636
PAW double counting = 6913.85340623 -6893.62850361
entropy T*S EENTRO = -0.05641801
eigenvalues EBANDS = -1118.18953253
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.83327815 eV
energy without entropy = -191.77686014 energy(sigma->0) = -191.81447215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1350715E+00 (-0.1967521E-01)
number of electron 87.0000011 magnetization
augmentation part 3.5420002 magnetization
Broyden mixing:
rms(total) = 0.60702E-01 rms(broyden)= 0.60648E-01
rms(prec ) = 0.85148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4917
2.2596 1.0411 1.0411 1.6249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9750.24654427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.65939291
PAW double counting = 7214.48532808 -7194.32679117
entropy T*S EENTRO = -0.05641653
eigenvalues EBANDS = -1091.85102860
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.69820664 eV
energy without entropy = -191.64179011 energy(sigma->0) = -191.67940113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.2376075E-01 (-0.3968430E-02)
number of electron 87.0000011 magnetization
augmentation part 3.5393215 magnetization
Broyden mixing:
rms(total) = 0.35651E-01 rms(broyden)= 0.35640E-01
rms(prec ) = 0.57284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
1.9870 1.9870 1.1504 1.1910 1.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9759.99568057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.84641737
PAW double counting = 7212.64048142 -7192.42968685
entropy T*S EENTRO = -0.05641578
eigenvalues EBANDS = -1082.31741442
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67444589 eV
energy without entropy = -191.61803011 energy(sigma->0) = -191.65564063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.9762265E-02 (-0.1448899E-02)
number of electron 87.0000011 magnetization
augmentation part 3.5440908 magnetization
Broyden mixing:
rms(total) = 0.19615E-01 rms(broyden)= 0.19607E-01
rms(prec ) = 0.37878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
2.5661 2.5661 1.1540 1.1540 1.0650 1.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9769.31173990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.96218609
PAW double counting = 7179.58555154 -7159.35054009
entropy T*S EENTRO = -0.05641517
eigenvalues EBANDS = -1073.13157904
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.66468363 eV
energy without entropy = -191.60826845 energy(sigma->0) = -191.64587857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.4828630E-02 (-0.9806684E-03)
number of electron 87.0000011 magnetization
augmentation part 3.5398963 magnetization
Broyden mixing:
rms(total) = 0.11301E-01 rms(broyden)= 0.11295E-01
rms(prec ) = 0.22243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6034
3.0219 2.5208 1.0199 1.1881 1.1881 1.1424 1.1424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9781.28542897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.17099442
PAW double counting = 7169.18454465 -7148.94352135
entropy T*S EENTRO = -0.05641434
eigenvalues EBANDS = -1061.36788235
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.65985500 eV
energy without entropy = -191.60344065 energy(sigma->0) = -191.64105021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.4032672E-02 (-0.5176807E-03)
number of electron 87.0000011 magnetization
augmentation part 3.5363624 magnetization
Broyden mixing:
rms(total) = 0.91114E-02 rms(broyden)= 0.91043E-02
rms(prec ) = 0.15627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
3.9236 2.4993 1.8955 1.2647 1.0067 1.0067 1.0894 1.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9787.35308670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23556746
PAW double counting = 7162.02615678 -7141.78364010
entropy T*S EENTRO = -0.05641444
eigenvalues EBANDS = -1055.37032362
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.66388767 eV
energy without entropy = -191.60747323 energy(sigma->0) = -191.64508285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.5218046E-02 (-0.4104236E-03)
number of electron 87.0000011 magnetization
augmentation part 3.5390392 magnetization
Broyden mixing:
rms(total) = 0.60131E-02 rms(broyden)= 0.60095E-02
rms(prec ) = 0.92748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7912
4.6915 2.4759 2.3141 1.2813 1.2813 1.0489 1.0489 0.9893 0.9893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9792.16313150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.24007730
PAW double counting = 7155.56413851 -7135.31248647
entropy T*S EENTRO = -0.05641563
eigenvalues EBANDS = -1050.57914087
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.66910571 eV
energy without entropy = -191.61269008 energy(sigma->0) = -191.65030050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) :-0.4980185E-02 (-0.1316515E-03)
number of electron 87.0000011 magnetization
augmentation part 3.5380127 magnetization
Broyden mixing:
rms(total) = 0.33968E-02 rms(broyden)= 0.33953E-02
rms(prec ) = 0.56215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8722
5.8733 2.7159 2.3423 1.5345 1.0438 1.0438 1.1380 1.1380 0.9782 0.9140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9794.57365240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26017942
PAW double counting = 7159.00180761 -7138.75153335
entropy T*S EENTRO = -0.05641609
eigenvalues EBANDS = -1048.19232403
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67408590 eV
energy without entropy = -191.61766981 energy(sigma->0) = -191.65528054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1178
total energy-change (2. order) :-0.5028622E-02 (-0.7175330E-04)
number of electron 87.0000011 magnetization
augmentation part 3.5371310 magnetization
Broyden mixing:
rms(total) = 0.25107E-02 rms(broyden)= 0.25086E-02
rms(prec ) = 0.39385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8935
6.0855 3.0323 2.4688 1.4067 1.4067 1.1961 1.1961 1.0217 1.0217 0.9964
0.9964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.40592862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.25482596
PAW double counting = 7159.67544113 -7139.42470387
entropy T*S EENTRO = -0.05641618
eigenvalues EBANDS = -1047.36018589
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.67911452 eV
energy without entropy = -191.62269834 energy(sigma->0) = -191.66030913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) :-0.4851186E-02 (-0.7453171E-04)
number of electron 87.0000011 magnetization
augmentation part 3.5370651 magnetization
Broyden mixing:
rms(total) = 0.18424E-02 rms(broyden)= 0.18414E-02
rms(prec ) = 0.25878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9764
6.9316 3.3882 2.3445 2.3445 1.0244 1.0244 1.3018 1.2559 1.0758 1.0758
1.0460 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.75497473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.24911589
PAW double counting = 7162.53273071 -7142.28236933
entropy T*S EENTRO = -0.05641607
eigenvalues EBANDS = -1047.00990513
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68396571 eV
energy without entropy = -191.62754964 energy(sigma->0) = -191.66516035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.2111155E-02 (-0.3805047E-04)
number of electron 87.0000011 magnetization
augmentation part 3.5375485 magnetization
Broyden mixing:
rms(total) = 0.11092E-02 rms(broyden)= 0.11079E-02
rms(prec ) = 0.15579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0551
7.1686 4.2124 2.4753 2.4753 1.5468 1.3589 1.3589 1.0164 1.0164 1.1156
1.1156 0.9277 0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.67207991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23731023
PAW double counting = 7160.76545479 -7140.51411219
entropy T*S EENTRO = -0.05641595
eigenvalues EBANDS = -1047.08408677
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68607686 eV
energy without entropy = -191.62966091 energy(sigma->0) = -191.66727154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.1067326E-02 (-0.1718998E-04)
number of electron 87.0000011 magnetization
augmentation part 3.5374309 magnetization
Broyden mixing:
rms(total) = 0.69907E-03 rms(broyden)= 0.69834E-03
rms(prec ) = 0.93593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0207
7.2659 4.5366 2.5429 2.5429 1.7684 1.3193 1.3193 1.0125 1.0125 1.0980
1.0980 0.9621 0.9621 0.8499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.73313794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23646627
PAW double counting = 7160.78583948 -7140.53456672
entropy T*S EENTRO = -0.05641581
eigenvalues EBANDS = -1047.02318241
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68714419 eV
energy without entropy = -191.63072838 energy(sigma->0) = -191.66833892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.3477034E-03 (-0.3441980E-05)
number of electron 87.0000011 magnetization
augmentation part 3.5373700 magnetization
Broyden mixing:
rms(total) = 0.36771E-03 rms(broyden)= 0.36742E-03
rms(prec ) = 0.56952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1272
7.7121 5.6850 2.8291 2.5337 2.1389 1.0296 1.0296 1.1891 1.1891 1.3935
1.1078 1.1078 1.1176 0.9227 0.9227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.73326244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23569156
PAW double counting = 7160.45265215 -7140.20150408
entropy T*S EENTRO = -0.05641570
eigenvalues EBANDS = -1047.02250632
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68749189 eV
energy without entropy = -191.63107619 energy(sigma->0) = -191.66868666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.3257778E-03 (-0.4555926E-05)
number of electron 87.0000011 magnetization
augmentation part 3.5373275 magnetization
Broyden mixing:
rms(total) = 0.24481E-03 rms(broyden)= 0.24432E-03
rms(prec ) = 0.35290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1106
7.7361 6.2623 2.9355 2.4724 2.3023 1.1463 1.1463 1.0334 1.0334 1.3082
1.3082 1.1597 1.1597 0.9602 0.9030 0.9030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.73208204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23493513
PAW double counting = 7160.27162502 -7140.02050810
entropy T*S EENTRO = -0.05641554
eigenvalues EBANDS = -1047.02322507
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68781767 eV
energy without entropy = -191.63140212 energy(sigma->0) = -191.66901249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.9787014E-04 (-0.9877046E-06)
number of electron 87.0000011 magnetization
augmentation part 3.5373419 magnetization
Broyden mixing:
rms(total) = 0.14237E-03 rms(broyden)= 0.14221E-03
rms(prec ) = 0.22807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1214
7.9095 6.5277 3.2895 2.5179 2.3368 1.5812 1.1694 1.1694 1.0300 1.0300
1.3046 1.3046 1.0277 1.0277 0.9353 0.9513 0.9513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.73846708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23474008
PAW double counting = 7160.23907205 -7139.98787111
entropy T*S EENTRO = -0.05641548
eigenvalues EBANDS = -1047.01682694
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68791554 eV
energy without entropy = -191.63150006 energy(sigma->0) = -191.66911038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.9870524E-04 (-0.1284383E-05)
number of electron 87.0000011 magnetization
augmentation part 3.5373362 magnetization
Broyden mixing:
rms(total) = 0.14012E-03 rms(broyden)= 0.14000E-03
rms(prec ) = 0.17705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1235
8.1234 6.8311 3.4882 2.5051 2.1899 2.1899 1.1395 1.1395 1.0260 1.0260
1.2543 1.2543 1.1716 1.1716 1.0640 0.8899 0.8899 0.8685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.74331011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23464780
PAW double counting = 7160.15274321 -7139.90158779
entropy T*S EENTRO = -0.05641537
eigenvalues EBANDS = -1047.01194492
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68801424 eV
energy without entropy = -191.63159887 energy(sigma->0) = -191.66920912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2397922E-04 (-0.2493313E-06)
number of electron 87.0000011 magnetization
augmentation part 3.5373381 magnetization
Broyden mixing:
rms(total) = 0.66342E-04 rms(broyden)= 0.66255E-04
rms(prec ) = 0.97595E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1524
7.7122 7.7122 4.1092 2.6293 2.4003 2.1815 1.1619 1.1619 1.3578 1.3578
1.0283 1.0283 1.1384 1.1384 1.1242 0.9603 0.9323 0.9323 0.8294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.74690956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23456682
PAW double counting = 7160.15609587 -7139.90495915
entropy T*S EENTRO = -0.05641535
eigenvalues EBANDS = -1047.00826979
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68803822 eV
energy without entropy = -191.63162287 energy(sigma->0) = -191.66923311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.1969622E-04 (-0.2202170E-06)
number of electron 87.0000011 magnetization
augmentation part 3.5373513 magnetization
Broyden mixing:
rms(total) = 0.56362E-04 rms(broyden)= 0.56260E-04
rms(prec ) = 0.73240E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1182
7.9934 7.6787 4.2237 2.5790 2.5790 1.7781 1.7781 1.1413 1.1413 1.0293
1.0293 1.1839 1.1839 1.2373 1.2373 0.9194 0.9194 0.9504 0.9504 0.8314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.75073977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23451402
PAW double counting = 7160.15962501 -7139.90848175
entropy T*S EENTRO = -0.05641532
eigenvalues EBANDS = -1047.00441305
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68805792 eV
energy without entropy = -191.63164260 energy(sigma->0) = -191.66925281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.5544028E-05 (-0.4205010E-07)
number of electron 87.0000011 magnetization
augmentation part 3.5373513 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 6845.20961114
-Hartree energ DENC = -9795.75102814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.23453876
PAW double counting = 7160.16911384 -7139.91797447
entropy T*S EENTRO = -0.05641532
eigenvalues EBANDS = -1047.00415108
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.68806346 eV
energy without entropy = -191.63164815 energy(sigma->0) = -191.66925836
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -74.3652 2 -43.7648 3 -43.8448 4 -41.7723 5 -41.7054
6 -41.7376 7 -41.7412 8 -41.7852 9 -41.7427 10 -41.2232
11 -41.0360 12 -41.1914 13 -41.0803 14 -40.9390 15 -41.0743
16 -41.7896 17 -41.7435 18 -41.6059 19 -41.2655 20 -41.2239
21 -41.1051 22 -42.0303 23 -42.0291 24 -58.9972 25 -59.4830
26 -59.4791 27 -58.8210 28 -58.7903 29 -57.9477 30 -57.4742
31 -93.0727 32 -93.5193 33 -80.2637 34 -80.1894 35 -79.6187
36 -79.5828
E-fermi : -1.6942 XC(G=0): -0.9945 alpha+bet : -0.4834
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1194 2.00000
2 -24.7124 2.00000
3 -24.2798 2.00000
4 -23.9888 2.00000
5 -22.8166 2.00000
6 -17.4027 2.00000
7 -16.8012 2.00000
8 -16.5712 2.00000
9 -16.5246 2.00000
10 -16.4226 2.00000
11 -15.8919 2.00000
12 -15.7252 2.00000
13 -13.1244 2.00000
14 -12.6060 2.00000
15 -12.3249 2.00000
16 -11.7129 2.00000
17 -11.4378 2.00000
18 -10.9400 2.00000
19 -10.7543 2.00000
20 -10.7049 2.00000
21 -10.6224 2.00000
22 -10.5194 2.00000
23 -10.4328 2.00000
24 -10.1082 2.00000
25 -9.9311 2.00000
26 -9.8746 2.00000
27 -9.7570 2.00000
28 -9.5843 2.00000
29 -9.3756 2.00000
30 -9.0934 2.00000
31 -9.0167 2.00000
32 -8.8080 2.00000
33 -8.3890 2.00000
34 -7.7806 2.00000
35 -7.5290 2.00000
36 -7.1075 2.00000
37 -7.0060 2.00000
38 -6.8457 2.00000
39 -6.5506 2.00000
40 -6.5238 2.00000
41 -6.2863 2.00000
42 -5.8670 2.00000
43 -5.7897 2.00000
44 -1.6955 1.01124
45 -0.5581 -0.00000
46 -0.2828 -0.00000
47 -0.0928 -0.00000
48 -0.0291 -0.00000
49 0.1437 -0.00000
50 0.2712 -0.00000
51 0.3584 -0.00000
52 0.3992 -0.00000
53 0.5330 -0.00000
54 0.6092 -0.00000
55 0.6818 -0.00000
56 0.7427 -0.00000
57 0.8420 -0.00000
58 0.8670 -0.00000
59 0.9172 -0.00000
60 1.0027 -0.00000
61 1.0106 -0.00000
62 1.0551 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1194 2.00000
2 -24.7123 2.00000
3 -24.2797 2.00000
4 -23.9888 2.00000
5 -22.8166 2.00000
6 -17.4027 2.00000
7 -16.8012 2.00000
8 -16.5712 2.00000
9 -16.5246 2.00000
10 -16.4226 2.00000
11 -15.8919 2.00000
12 -15.7252 2.00000
13 -13.1244 2.00000
14 -12.6059 2.00000
15 -12.3248 2.00000
16 -11.7129 2.00000
17 -11.4378 2.00000
18 -10.9399 2.00000
19 -10.7542 2.00000
20 -10.7049 2.00000
21 -10.6222 2.00000
22 -10.5193 2.00000
23 -10.4327 2.00000
24 -10.1082 2.00000
25 -9.9311 2.00000
26 -9.8746 2.00000
27 -9.7570 2.00000
28 -9.5842 2.00000
29 -9.3755 2.00000
30 -9.0933 2.00000
31 -9.0166 2.00000
32 -8.8079 2.00000
33 -8.3889 2.00000
34 -7.7805 2.00000
35 -7.5288 2.00000
36 -7.1074 2.00000
37 -7.0059 2.00000
38 -6.8456 2.00000
39 -6.5505 2.00000
40 -6.5236 2.00000
41 -6.2861 2.00000
42 -5.8668 2.00000
43 -5.7895 2.00000
44 -1.6954 1.01047
45 -0.5553 -0.00000
46 -0.2907 -0.00000
47 -0.0968 -0.00000
48 -0.0278 -0.00000
49 0.1494 -0.00000
50 0.2504 -0.00000
51 0.3733 -0.00000
52 0.4459 -0.00000
53 0.5394 -0.00000
54 0.6217 -0.00000
55 0.6664 -0.00000
56 0.7357 -0.00000
57 0.7551 -0.00000
58 0.8511 -0.00000
59 0.9090 -0.00000
60 0.9785 -0.00000
61 1.0296 -0.00000
62 1.1097 -0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1194 2.00000
2 -24.7123 2.00000
3 -24.2797 2.00000
4 -23.9887 2.00000
5 -22.8166 2.00000
6 -17.4027 2.00000
7 -16.8012 2.00000
8 -16.5712 2.00000
9 -16.5243 2.00000
10 -16.4224 2.00000
11 -15.8918 2.00000
12 -15.7256 2.00000
13 -13.1245 2.00000
14 -12.6049 2.00000
15 -12.3249 2.00000
16 -11.7127 2.00000
17 -11.4381 2.00000
18 -10.9398 2.00000
19 -10.7541 2.00000
20 -10.7047 2.00000
21 -10.6222 2.00000
22 -10.5196 2.00000
23 -10.4329 2.00000
24 -10.1084 2.00000
25 -9.9306 2.00000
26 -9.8750 2.00000
27 -9.7568 2.00000
28 -9.5845 2.00000
29 -9.3754 2.00000
30 -9.0933 2.00000
31 -9.0165 2.00000
32 -8.8080 2.00000
33 -8.3884 2.00000
34 -7.7798 2.00000
35 -7.5286 2.00000
36 -7.1075 2.00000
37 -7.0059 2.00000
38 -6.8459 2.00000
39 -6.5502 2.00000
40 -6.5241 2.00000
41 -6.2856 2.00000
42 -5.8667 2.00000
43 -5.7895 2.00000
44 -1.6938 0.99691
45 -0.5485 -0.00000
46 -0.3152 -0.00000
47 -0.1468 -0.00000
48 0.0049 -0.00000
49 0.2130 -0.00000
50 0.3015 -0.00000
51 0.3447 -0.00000
52 0.4055 -0.00000
53 0.4412 -0.00000
54 0.5277 -0.00000
55 0.6068 -0.00000
56 0.7004 -0.00000
57 0.7928 -0.00000
58 0.8757 -0.00000
59 0.9973 -0.00000
60 1.0043 -0.00000
61 1.0980 -0.00000
62 1.1270 -0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1194 2.00000
2 -24.7123 2.00000
3 -24.2797 2.00000
4 -23.9887 2.00000
5 -22.8166 2.00000
6 -17.4027 2.00000
7 -16.8011 2.00000
8 -16.5712 2.00000
9 -16.5246 2.00000
10 -16.4226 2.00000
11 -15.8919 2.00000
12 -15.7252 2.00000
13 -13.1243 2.00000
14 -12.6059 2.00000
15 -12.3248 2.00000
16 -11.7128 2.00000
17 -11.4377 2.00000
18 -10.9399 2.00000
19 -10.7542 2.00000
20 -10.7049 2.00000
21 -10.6222 2.00000
22 -10.5193 2.00000
23 -10.4326 2.00000
24 -10.1082 2.00000
25 -9.9311 2.00000
26 -9.8744 2.00000
27 -9.7569 2.00000
28 -9.5842 2.00000
29 -9.3755 2.00000
30 -9.0933 2.00000
31 -9.0165 2.00000
32 -8.8079 2.00000
33 -8.3889 2.00000
34 -7.7804 2.00000
35 -7.5288 2.00000
36 -7.1073 2.00000
37 -7.0059 2.00000
38 -6.8456 2.00000
39 -6.5505 2.00000
40 -6.5236 2.00000
41 -6.2860 2.00000
42 -5.8666 2.00000
43 -5.7893 2.00000
44 -1.6945 1.00312
45 -0.5281 -0.00000
46 -0.2917 -0.00000
47 -0.1892 -0.00000
48 -0.0478 -0.00000
49 0.1827 -0.00000
50 0.3440 -0.00000
51 0.3675 -0.00000
52 0.4652 -0.00000
53 0.5201 -0.00000
54 0.5465 -0.00000
55 0.6159 -0.00000
56 0.6529 -0.00000
57 0.7433 -0.00000
58 0.8618 -0.00000
59 0.9887 -0.00000
60 1.0612 -0.00000
61 1.0758 -0.00000
62 1.1066 -0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.1193 2.00000
2 -24.7123 2.00000
3 -24.2797 2.00000
4 -23.9887 2.00000
5 -22.8166 2.00000
6 -17.4027 2.00000
7 -16.8012 2.00000
8 -16.5712 2.00000
9 -16.5243 2.00000
10 -16.4224 2.00000
11 -15.8918 2.00000
12 -15.7256 2.00000
13 -13.1245 2.00000
14 -12.6049 2.00000
15 -12.3249 2.00000
16 -11.7127 2.00000
17 -11.4381 2.00000
18 -10.9398 2.00000
19 -10.7540 2.00000
20 -10.7047 2.00000
21 -10.6222 2.00000
22 -10.5196 2.00000
23 -10.4329 2.00000
24 -10.1083 2.00000
25 -9.9306 2.00000
26 -9.8750 2.00000
27 -9.7568 2.00000
28 -9.5844 2.00000
29 -9.3754 2.00000
30 -9.0933 2.00000
31 -9.0165 2.00000
32 -8.8079 2.00000
33 -8.3883 2.00000
34 -7.7798 2.00000
35 -7.5285 2.00000
36 -7.1075 2.00000
37 -7.0059 2.00000
38 -6.8458 2.00000
39 -6.5502 2.00000
40 -6.5240 2.00000
41 -6.2855 2.00000
42 -5.8667 2.00000
43 -5.7895 2.00000
44 -1.6938 0.99667
45 -0.5468 -0.00000
46 -0.3151 -0.00000
47 -0.1514 -0.00000
48 0.0061 -0.00000
49 0.1799 -0.00000
50 0.2928 -0.00000
51 0.3349 -0.00000
52 0.4133 -0.00000
53 0.4591 -0.00000
54 0.6111 -0.00000
55 0.6706 -0.00000
56 0.7272 -0.00000
57 0.7651 -0.00000
58 0.8757 -0.00000
59 0.9469 -0.00000
60 0.9687 -0.00000
61 1.0137 -0.00000
62 1.0734 -0.00000
k-point 6 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1193 2.00000
2 -24.7122 2.00000
3 -24.2797 2.00000
4 -23.9886 2.00000
5 -22.8166 2.00000
6 -17.4027 2.00000
7 -16.8011 2.00000
8 -16.5711 2.00000
9 -16.5246 2.00000
10 -16.4226 2.00000
11 -15.8919 2.00000
12 -15.7252 2.00000
13 -13.1242 2.00000
14 -12.6058 2.00000
15 -12.3248 2.00000
16 -11.7127 2.00000
17 -11.4377 2.00000
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k-point 7 : 0.0000 0.5000 0.5000
band No. band energies occupation
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3 -24.2797 2.00000
4 -23.9887 2.00000
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6 -17.4027 2.00000
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29 -9.3754 2.00000
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60 0.8805 -0.00000
61 1.1430 -0.00000
62 1.1928 -0.00000
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band No. band energies occupation
1 -25.1193 2.00000
2 -24.7122 2.00000
3 -24.2797 2.00000
4 -23.9886 2.00000
5 -22.8166 2.00000
6 -17.4027 2.00000
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21 -10.6222 2.00000
22 -10.5196 2.00000
23 -10.4329 2.00000
24 -10.1084 2.00000
25 -9.9306 2.00000
26 -9.8750 2.00000
27 -9.7567 2.00000
28 -9.5844 2.00000
29 -9.3754 2.00000
30 -9.0933 2.00000
31 -9.0164 2.00000
32 -8.8078 2.00000
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58 0.8713 -0.00000
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60 1.0132 -0.00000
61 1.0626 -0.00000
62 1.0777 -0.00000
--------------------------------------------------------------------------------------------------------
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
14.031 16.850 -0.000 -0.001 -0.003 -0.003 -0.003 -0.010
16.850 20.237 -0.000 -0.001 -0.003 -0.004 -0.003 -0.012
-0.000 -0.000 -7.365 0.002 0.018 -10.219 0.002 0.028
-0.001 -0.001 0.002 -7.371 0.004 0.002 -10.228 0.006
-0.003 -0.003 0.018 0.004 -7.341 0.028 0.006 -10.183
-0.003 -0.004 -10.219 0.002 0.028 -13.531 0.003 0.044
-0.003 -0.003 0.002 -10.228 0.006 0.003 -13.545 0.010
-0.010 -0.012 0.028 0.006 -10.183 0.044 0.010 -13.475
total augmentation occupancy for first ion, spin component: 1
7.982 -3.795 0.247 0.148 0.594 -0.084 -0.033 -0.158
-3.795 1.921 -0.249 -0.101 -0.497 0.063 0.012 0.092
0.247 -0.249 2.414 0.023 -0.102 -0.459 0.014 0.069
0.148 -0.101 0.023 2.450 -0.032 0.014 -0.472 0.018
0.594 -0.497 -0.102 -0.032 2.299 0.069 0.018 -0.347
-0.084 0.063 -0.459 0.014 0.069 0.100 -0.007 -0.018
-0.033 0.012 0.014 -0.472 0.018 -0.007 0.098 -0.005
-0.158 0.092 0.069 0.018 -0.347 -0.018 -0.005 0.064
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.34848 6.34848 6.34848
Ewald -1115.10371 5959.20719 2001.10352 195.75864 14.39723 -564.86869
Hartree 84.97612 6649.39337 3061.38255 224.05375 23.21316 -411.62347
E(xc) -341.29243 -340.28607 -341.16534 -0.04137 0.03346 -0.54261
Local 116.30873-13487.99437 -5956.52983 -426.82167 -35.74595 955.97196
n-local -135.15672 -129.38856 -131.62673 -3.05176 -1.07590 -3.22658
augment 18.28247 16.20778 17.47929 0.68033 -0.10791 1.57018
Kinetic 1359.65681 1321.23389 1336.77046 9.71808 -1.23179 22.79054
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9802493 -5.2782881 -6.2376054 0.2960004 -0.5177032 0.0713181
in kB -2.1292044 -1.8792786 -2.2208333 0.1053878 -0.1843227 0.0253920
external PRESSURE = -2.0764388 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.171E+03 0.715E+02 0.903E+01 0.158E+03 -.786E+02 -.111E+02 0.132E+02 0.691E+01 0.274E+01 0.803E-04 0.705E-04 -.649E-05
-.500E+02 -.669E+00 -.829E+02 0.507E+02 0.234E+01 0.893E+02 -.662E+00 -.184E+01 -.673E+01 0.242E-04 -.964E-05 0.894E-05
-.101E+03 0.454E+02 0.231E+02 0.106E+03 -.499E+02 -.248E+02 -.532E+01 0.459E+01 0.166E+01 0.205E-04 0.776E-05 0.767E-05
0.624E+01 -.756E+02 -.456E+02 -.655E+01 0.811E+02 0.463E+02 0.299E+00 -.551E+01 -.659E+00 -.105E-04 -.420E-04 0.382E-04
0.649E+02 0.386E+01 -.484E+02 -.700E+02 -.605E+01 0.486E+02 0.515E+01 0.221E+01 -.197E+00 0.191E-04 -.425E-05 0.312E-04
-.354E+02 0.104E+02 -.839E+02 0.383E+02 -.125E+02 0.882E+02 -.295E+01 0.211E+01 -.434E+01 -.254E-04 -.772E-05 0.106E-04
-.364E+02 -.564E+02 0.526E+02 0.391E+02 0.593E+02 -.567E+02 -.272E+01 -.293E+01 0.404E+01 -.469E-04 -.346E-04 0.736E-05
0.612E+02 -.486E+02 0.141E+02 -.666E+02 0.498E+02 -.145E+02 0.541E+01 -.116E+01 0.394E+00 0.563E-04 -.361E-04 -.106E-04
-.300E+02 -.532E+02 -.512E+02 0.319E+02 0.550E+02 0.561E+02 -.190E+01 -.172E+01 -.494E+01 -.345E-04 -.351E-04 -.279E-04
0.877E+02 -.237E+02 -.220E+01 -.919E+02 0.269E+02 0.451E+00 0.424E+01 -.312E+01 0.169E+01 0.526E-06 0.529E-05 0.376E-04
0.534E+02 0.705E+02 -.148E+02 -.548E+02 -.759E+02 0.139E+02 0.136E+01 0.535E+01 0.907E+00 0.123E-04 0.648E-04 0.535E-04
0.238E+02 0.360E+01 -.864E+02 -.231E+02 -.283E+01 0.918E+02 -.622E+00 -.745E+00 -.546E+01 0.625E-05 0.797E-05 0.682E-05
-.466E+02 0.439E+02 -.516E+02 0.498E+02 -.454E+02 0.556E+02 -.326E+01 0.164E+01 -.409E+01 -.193E-04 0.420E-04 0.104E-05
0.564E+02 0.480E+02 -.184E+02 -.614E+02 -.491E+02 0.197E+02 0.518E+01 0.110E+01 -.132E+01 0.911E-04 0.174E-04 0.870E-05
-.225E+02 0.558E+02 0.514E+02 0.238E+02 -.584E+02 -.557E+02 -.132E+01 0.286E+01 0.440E+01 -.199E-05 0.475E-04 0.233E-04
0.576E+02 -.629E+02 -.235E+02 -.593E+02 0.672E+02 0.260E+02 0.175E+01 -.439E+01 -.248E+01 0.194E-04 -.448E-04 0.148E-04
0.551E+02 -.181E+02 0.673E+02 -.569E+02 0.183E+02 -.724E+02 0.178E+01 -.208E+00 0.508E+01 0.111E-04 -.244E-04 -.536E-05
0.683E+02 0.170E+02 -.174E+02 -.706E+02 -.213E+02 0.198E+02 0.230E+01 0.434E+01 -.241E+01 0.293E-05 -.119E-04 0.157E-04
0.569E+02 -.363E+02 0.376E+02 -.596E+02 0.411E+02 -.375E+02 0.260E+01 -.467E+01 -.546E-01 0.493E-05 0.266E-04 -.585E-05
-.231E+02 0.108E+02 0.794E+02 0.267E+02 -.107E+02 -.831E+02 -.362E+01 -.137E+00 0.378E+01 0.342E-04 0.400E-05 -.203E-04
0.602E+02 0.482E+02 0.443E+02 -.638E+02 -.520E+02 -.458E+02 0.365E+01 0.375E+01 0.155E+01 0.228E-04 0.131E-04 -.181E-04
0.582E+01 0.739E+00 0.906E+02 -.828E+01 -.168E+01 -.957E+02 0.243E+01 0.101E+01 0.498E+01 0.187E-04 -.435E-05 0.133E-04
-.911E+02 -.156E+02 0.389E+02 0.963E+02 0.172E+02 -.400E+02 -.513E+01 -.162E+01 0.113E+01 -.121E-04 -.359E-04 0.776E-05
-.110E+03 -.496E+02 0.158E+03 0.109E+03 0.560E+02 -.160E+03 0.169E+01 -.628E+01 0.142E+01 0.279E-04 -.594E-04 0.397E-04
0.344E+02 -.856E+02 -.242E+03 -.375E+02 0.869E+02 0.248E+03 0.318E+01 -.134E+01 -.586E+01 -.795E-04 -.437E-04 0.173E-03
-.150E+02 -.221E+03 0.304E+02 0.141E+02 0.228E+03 -.297E+02 0.899E+00 -.648E+01 -.639E+00 -.730E-04 -.601E-04 -.260E-04
0.219E+03 0.657E+02 -.148E+03 -.224E+03 -.678E+02 0.151E+03 0.529E+01 0.203E+01 -.310E+01 -.126E-03 0.548E-04 0.241E-03
-.305E+02 0.211E+03 -.205E+02 0.293E+02 -.217E+03 0.216E+02 0.114E+01 0.620E+01 -.121E+01 0.111E-03 0.175E-04 0.485E-04
0.177E+03 -.794E+02 0.379E+02 -.175E+03 0.787E+02 -.377E+02 -.208E+01 0.736E+00 -.205E+00 0.837E-04 -.925E-04 0.393E-04
0.104E+03 0.545E+02 0.158E+03 -.103E+03 -.556E+02 -.155E+03 -.139E+01 0.101E+01 -.330E+01 0.992E-04 0.750E-04 -.604E-04
0.847E+02 0.122E+03 0.344E+02 -.907E+02 -.126E+03 -.367E+02 0.613E+01 0.356E+01 0.212E+01 0.155E-03 0.262E-05 0.928E-06
0.275E+02 -.397E+02 0.542E+02 -.298E+02 0.390E+02 -.550E+02 0.229E+01 0.814E+00 0.899E+00 -.274E-04 -.114E-03 0.595E-05
-.210E+03 -.491E+02 -.152E+03 0.240E+03 0.371E+02 0.150E+03 -.293E+02 0.120E+02 0.262E+01 -.165E-03 -.876E-04 0.131E-03
-.168E+03 -.958E+02 0.188E+03 0.190E+03 0.823E+02 -.209E+03 -.224E+02 0.136E+02 0.213E+02 -.193E-03 -.231E-04 0.394E-04
0.714E+02 0.162E+02 -.138E+03 -.496E+02 0.716E+01 0.139E+03 -.217E+02 -.233E+02 -.103E+01 -.439E-04 0.895E-04 0.341E-03
-.176E+03 0.121E+03 0.382E+02 0.199E+03 -.102E+03 -.450E+02 -.233E+02 -.192E+02 0.676E+01 0.247E-03 -.210E-03 0.905E-04
-----------------------------------------------------------------------------------------------
0.578E+02 0.893E+01 -.194E+02 0.568E-13 -.568E-13 -.284E-13 -.578E+02 -.895E+01 0.194E+02 0.288E-03 -.435E-03 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50223 6.56996 7.28916 0.119951 -0.246073 0.620016
6.62592 6.84286 8.28539 -0.001593 -0.173385 -0.347829
7.28352 5.94292 7.04634 -0.053774 0.090736 0.019943
5.55854 10.57699 10.24735 -0.015755 -0.013424 0.005299
4.60315 9.05380 10.15863 0.017899 0.009576 0.000377
6.19590 9.07177 10.97107 -0.011743 0.007879 -0.038399
6.72449 12.48811 5.97402 -0.002671 0.001592 -0.000372
5.11933 12.14278 6.68360 0.014121 0.024023 0.004819
6.56882 12.25711 7.74067 -0.011245 0.020861 -0.013608
2.31451 6.55676 8.94984 -0.002287 0.072317 -0.057889
2.88051 4.87204 9.11330 -0.069820 -0.136902 0.009398
3.28173 6.08083 10.37461 0.114954 0.031596 -0.040666
6.81072 2.38478 8.32822 -0.086928 0.120551 -0.084570
5.09626 2.48402 7.76997 0.157573 -0.008547 -0.025941
6.42252 2.13223 6.59498 -0.065012 0.269017 0.143180
3.52992 10.35741 7.82560 0.000022 -0.036344 -0.028917
3.52366 9.48862 6.27058 -0.020066 0.010914 0.001557
3.41210 8.57610 7.80052 0.004774 0.017047 -0.009745
3.74105 6.63440 5.63595 -0.032429 0.099403 0.056212
5.04000 5.70793 4.82964 0.040363 -0.032362 0.058251
3.53233 4.91287 5.30638 0.018300 -0.037329 0.053187
6.03738 7.60337 5.51034 -0.021671 0.070573 -0.052147
7.55233 8.11391 6.26593 -0.018203 -0.043792 0.001361
6.51311 7.80705 6.47752 -0.013171 0.148206 -0.113837
5.61916 9.48172 10.12821 0.023416 -0.021195 -0.044937
6.19878 11.92260 6.75631 -0.011757 -0.063494 0.011911
3.15080 5.92537 9.29082 -0.003764 -0.053787 0.023814
6.15001 2.71282 7.50248 -0.059902 -0.071665 -0.029347
3.87641 9.44556 7.31221 0.031021 0.014507 0.014905
4.26636 5.66812 5.61925 0.006817 -0.118518 -0.101423
4.97412 5.23545 7.34453 0.138125 -0.024665 -0.130207
5.73683 9.28575 7.35924 -0.051091 0.100363 0.081379
6.29479 9.13446 8.91816 -0.008149 -0.021820 -0.033412
6.46639 10.53540 6.55650 0.010556 0.073579 -0.011305
4.35536 6.25282 8.59357 0.029258 0.044903 0.025606
6.31085 4.12117 7.27672 -0.166116 -0.124339 0.033337
-----------------------------------------------------------------------------------
total drift: 0.038431 -0.014016 -0.002666
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -191.6880634640 eV
energy without entropy= -191.6316481465 energy(sigma->0) = -191.66925836
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %