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 2024.01.17 06:48:20
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 1.41 0.75 0.77 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Sn_d 06Sep2000
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 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 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 = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] 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)
2 7 10.129 5.880 0.15E-03 0.14E-04 0.57E-07
2 7 10.129 7.804 0.33E-03 0.17E-03 0.10E-06
0 8 10.129 20.557 0.11E-03 0.15E-03 0.82E-07
0 8 10.129 9.400 0.14E-03 0.19E-03 0.10E-06
1 8 10.129 94.178 0.28E-03 0.18E-03 0.13E-06
1 8 10.129 56.401 0.27E-03 0.17E-03 0.13E-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 1.65 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 = 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 = 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 Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.446 0.415 0.412- 3 2.02 4 2.07 2 2.07
2 0.282 0.395 0.461- 12 1.44 13 1.45 1 2.07
3 0.473 0.272 0.325- 10 1.45 11 1.45 1 2.02
4 0.568 0.408 0.534- 9 1.45 8 1.45 1 2.07
5 0.509 0.581 0.257- 40 0.98 7 1.43 6 1.45
6 0.417 0.621 0.191- 14 0.99 16 1.01 15 1.05 5 1.45
7 0.618 0.628 0.255- 17 0.99 18 1.01 19 1.03 5 1.43
8 0.586 0.506 0.603- 20 1.10 21 1.10 22 1.11 4 1.45
9 0.581 0.306 0.597- 24 1.10 23 1.11 25 1.11 4 1.45
10 0.586 0.251 0.290- 28 1.10 27 1.11 26 1.11 3 1.45
11 0.392 0.245 0.240- 29 1.10 30 1.10 31 1.11 3 1.45
12 0.250 0.289 0.510- 34 1.09 32 1.11 33 1.11 2 1.44
13 0.228 0.488 0.515- 37 1.09 36 1.11 35 1.11 2 1.45
14 0.401 0.692 0.230- 6 0.99
15 0.341 0.579 0.180- 6 1.05
16 0.441 0.645 0.114- 6 1.01
17 0.613 0.699 0.298- 7 0.99
18 0.645 0.654 0.179- 7 1.01
19 0.689 0.592 0.288- 7 1.03
20 0.572 0.583 0.555- 8 1.10
21 0.672 0.508 0.634- 8 1.10
22 0.531 0.508 0.677- 8 1.11
23 0.667 0.299 0.628- 9 1.11
24 0.564 0.233 0.544- 9 1.10
25 0.525 0.300 0.670- 9 1.11
26 0.610 0.295 0.212- 10 1.11
27 0.598 0.161 0.273- 10 1.11
28 0.647 0.275 0.354- 10 1.10
29 0.307 0.264 0.268- 11 1.10
30 0.395 0.155 0.221- 11 1.10
31 0.406 0.289 0.160- 11 1.11
32 0.160 0.276 0.497- 12 1.11
33 0.266 0.284 0.601- 12 1.11
34 0.295 0.221 0.470- 12 1.09
35 0.242 0.490 0.606- 13 1.11
36 0.136 0.482 0.503- 13 1.11
37 0.256 0.567 0.480- 13 1.09
38 0.478 0.753 0.368-
39 0.404 0.776 0.503- 41 0.96
40 0.521 0.535 0.190- 5 0.98
41 0.419 0.710 0.460- 39 0.96
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.446400770 0.414633400 0.412043620
0.282265820 0.394750750 0.461490130
0.473015960 0.272400620 0.325242470
0.568326160 0.408054810 0.533890760
0.509292850 0.580575870 0.257430270
0.417049380 0.621005920 0.191224640
0.618295620 0.628179370 0.254639180
0.585669830 0.506047120 0.602668800
0.580830180 0.305507380 0.596548080
0.586499060 0.250615360 0.289574200
0.392030160 0.244576700 0.239825560
0.250113320 0.289326990 0.509955940
0.227539220 0.487702560 0.515322810
0.400926240 0.691552950 0.230159620
0.340933550 0.579144080 0.179645960
0.440568110 0.645022350 0.113837540
0.612874310 0.698629480 0.297854480
0.644760510 0.654023770 0.179018440
0.688610770 0.591896950 0.288321720
0.571559930 0.582962180 0.555221110
0.672345990 0.507969500 0.633670560
0.530636480 0.508380790 0.676900370
0.667274770 0.298747160 0.627895780
0.564144170 0.232620090 0.543686220
0.525124320 0.300422620 0.670145990
0.609708470 0.294634700 0.211624010
0.597758730 0.160653850 0.273372270
0.646554960 0.274975000 0.354348630
0.306954040 0.263980210 0.267663650
0.395412090 0.154502420 0.221202980
0.406230250 0.288725710 0.159854880
0.159824580 0.275893410 0.497122230
0.265821830 0.284491930 0.600723230
0.294942420 0.220565230 0.470346580
0.242248510 0.490269310 0.606489940
0.136458010 0.482331020 0.502635320
0.255551800 0.567078900 0.480161960
0.478391940 0.752855990 0.368496730
0.404284230 0.776066310 0.502816110
0.520513450 0.535099330 0.190180090
0.419403610 0.709664940 0.460086780
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 72
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 5781
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 3 9 27 1
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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. 19.57 19.57 19.57*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= -0.329E-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 = 118.71 14.00 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 5.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.75 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 98.0000 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 = 0.35E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.15 284.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.628978 1.188596 5.382650 0.395614
Thomas-Fermi vector in A = 1.691109
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 23
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.44640077 0.41463340 0.41204362
0.28226582 0.39475075 0.46149013
0.47301596 0.27240062 0.32524247
0.56832616 0.40805481 0.53389076
0.50929285 0.58057587 0.25743027
0.41704938 0.62100592 0.19122464
0.61829562 0.62817937 0.25463918
0.58566983 0.50604712 0.60266880
0.58083018 0.30550738 0.59654808
0.58649906 0.25061536 0.28957420
0.39203016 0.24457670 0.23982556
0.25011332 0.28932699 0.50995594
0.22753922 0.48770256 0.51532281
0.40092624 0.69155295 0.23015962
0.34093355 0.57914408 0.17964596
0.44056811 0.64502235 0.11383754
0.61287431 0.69862948 0.29785448
0.64476051 0.65402377 0.17901844
0.68861077 0.59189695 0.28832172
0.57155993 0.58296218 0.55522111
0.67234599 0.50796950 0.63367056
0.53063648 0.50838079 0.67690037
0.66727477 0.29874716 0.62789578
0.56414417 0.23262009 0.54368622
0.52512432 0.30042262 0.67014599
0.60970847 0.29463470 0.21162401
0.59775873 0.16065385 0.27337227
0.64655496 0.27497500 0.35434863
0.30695404 0.26398021 0.26766365
0.39541209 0.15450242 0.22120298
0.40623025 0.28872571 0.15985488
0.15982458 0.27589341 0.49712223
0.26582183 0.28449193 0.60072323
0.29494242 0.22056523 0.47034658
0.24224851 0.49026931 0.60648994
0.13645801 0.48233102 0.50263532
0.25555180 0.56707890 0.48016196
0.47839194 0.75285599 0.36849673
0.40428423 0.77606631 0.50281611
0.52051345 0.53509933 0.19018009
0.41940361 0.70966494 0.46008678
position of ions in cartesian coordinates (Angst):
5.35680924 4.97560080 4.94452344
3.38718984 4.73700900 5.53788156
5.67619152 3.26880744 3.90290964
6.81991392 4.89665772 6.40668912
6.11151420 6.96691044 3.08916324
5.00459256 7.45207104 2.29469568
7.41954744 7.53815244 3.05567016
7.02803796 6.07256544 7.23202560
6.96996216 3.66608856 7.15857696
7.03798872 3.00738432 3.47489040
4.70436192 2.93492040 2.87790672
3.00135984 3.47192388 6.11947128
2.73047064 5.85243072 6.18387372
4.81111488 8.29863540 2.76191544
4.09120260 6.94972896 2.15575152
5.28681732 7.74026820 1.36605048
7.35449172 8.38355376 3.57425376
7.73712612 7.84828524 2.14822128
8.26332924 7.10276340 3.45986064
6.85871916 6.99554616 6.66265332
8.06815188 6.09563400 7.60404672
6.36763776 6.10056948 8.12280444
8.00729724 3.58496592 7.53474936
6.76973004 2.79144108 6.52423464
6.30149184 3.60507144 8.04175188
7.31650164 3.53561640 2.53948812
7.17310476 1.92784620 3.28046724
7.75865952 3.29970000 4.25218356
3.68344848 3.16776252 3.21196380
4.74494508 1.85402904 2.65443576
4.87476300 3.46470852 1.91825856
1.91789496 3.31072092 5.96546676
3.18986196 3.41390316 7.20867876
3.53930904 2.64678276 5.64415896
2.90698212 5.88323172 7.27787928
1.63749612 5.78797224 6.03162384
3.06662160 6.80494680 5.76194352
5.74070328 9.03427188 4.42196076
4.85141076 9.31279572 6.03379332
6.24616140 6.42119196 2.28216108
5.03284332 8.51597928 5.52104136
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 208364. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4367. kBytes
fftplans : 20519. kBytes
grid : 55392. kBytes
one-center: 637. kBytes
wavefun : 97449. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 98.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2293
Maximum index for augmentation-charges 1814 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1386
total energy-change (2. order) : 0.6215625E+03 (-0.3118069E+04)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8119.30668530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.16144264
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = -0.02068506
eigenvalues EBANDS = -767.48688126
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.56251174 eV
energy without entropy = 621.58319680 energy(sigma->0) = 621.56940676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1647
total energy-change (2. order) :-0.6905041E+03 (-0.6699459E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8119.30668530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.16144264
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.00964559
eigenvalues EBANDS = -1458.02134471
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.94162106 eV
energy without entropy = -68.95126665 energy(sigma->0) = -68.94483626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1581379E+03 (-0.1567626E+03)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8119.30668530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.16144264
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01447809
eigenvalues EBANDS = -1616.16407935
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.07952319 eV
energy without entropy = -227.09400129 energy(sigma->0) = -227.08434923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.9210605E+01 (-0.9184582E+01)
number of electron 98.0000000 magnetization
augmentation part 98.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8119.30668530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.16144264
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01835033
eigenvalues EBANDS = -1625.37855661
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.29012822 eV
energy without entropy = -236.30847855 energy(sigma->0) = -236.29624500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1638
total energy-change (2. order) :-0.2135867E+00 (-0.2134946E+00)
number of electron 98.0000044 magnetization
augmentation part 11.0501227 magnetization
Broyden mixing:
rms(total) = 0.27241E+01 rms(broyden)= 0.27219E+01
rms(prec ) = 0.34899E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8119.30668530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 326.16144264
PAW double counting = 3564.54686949 -3612.51388737
entropy T*S EENTRO = 0.01855998
eigenvalues EBANDS = -1625.59235292
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.50371488 eV
energy without entropy = -236.52227486 energy(sigma->0) = -236.50990154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1521
total energy-change (2. order) : 0.2434891E+02 (-0.5966989E+01)
number of electron 98.0000037 magnetization
augmentation part 10.3746563 magnetization
Broyden mixing:
rms(total) = 0.13511E+01 rms(broyden)= 0.13505E+01
rms(prec ) = 0.15911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2270
1.2270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8310.25216562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 336.89874115
PAW double counting = 5141.78299796 -5188.51875489
entropy T*S EENTRO = 0.02401931
eigenvalues EBANDS = -1422.27198159
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.15480509 eV
energy without entropy = -212.17882440 energy(sigma->0) = -212.16281152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3116145E+01 (-0.1030178E+01)
number of electron 98.0000038 magnetization
augmentation part 10.2773991 magnetization
Broyden mixing:
rms(total) = 0.74072E+00 rms(broyden)= 0.74053E+00
rms(prec ) = 0.84984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4209
1.0762 1.7656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8400.49642077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.97612902
PAW double counting = 6705.97293516 -6755.46445398
entropy T*S EENTRO = 0.02484501
eigenvalues EBANDS = -1331.23403278
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.03865974 eV
energy without entropy = -209.06350475 energy(sigma->0) = -209.04694141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) : 0.9368606E+00 (-0.1131003E+00)
number of electron 98.0000037 magnetization
augmentation part 10.2395144 magnetization
Broyden mixing:
rms(total) = 0.27632E+00 rms(broyden)= 0.27627E+00
rms(prec ) = 0.34942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.3048 0.8636 1.2953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8453.02171996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.03263640
PAW double counting = 7851.18134214 -7902.79407144
entropy T*S EENTRO = 0.02564070
eigenvalues EBANDS = -1278.70796555
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.10179910 eV
energy without entropy = -208.12743980 energy(sigma->0) = -208.11034600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1395
total energy-change (2. order) : 0.2596020E+00 (-0.2721163E-01)
number of electron 98.0000038 magnetization
augmentation part 10.2401129 magnetization
Broyden mixing:
rms(total) = 0.63896E-01 rms(broyden)= 0.63852E-01
rms(prec ) = 0.13704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4023
2.2079 1.4673 0.9670 0.9670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8486.17925571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64474188
PAW double counting = 8430.95741546 -8483.17350740
entropy T*S EENTRO = 0.02580564
eigenvalues EBANDS = -1246.29973561
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.84219713 eV
energy without entropy = -207.86800277 energy(sigma->0) = -207.85079901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) : 0.3213126E-01 (-0.6501697E-02)
number of electron 98.0000038 magnetization
augmentation part 10.2382404 magnetization
Broyden mixing:
rms(total) = 0.43175E-01 rms(broyden)= 0.43145E-01
rms(prec ) = 0.10020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
2.0502 2.0502 0.8925 1.1161 1.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8498.27903833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.87391239
PAW double counting = 8406.08435705 -8458.03944836
entropy T*S EENTRO = 0.02565911
eigenvalues EBANDS = -1234.65784632
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81006587 eV
energy without entropy = -207.83572498 energy(sigma->0) = -207.81861891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1422
total energy-change (2. order) : 0.1948108E-01 (-0.2718372E-02)
number of electron 98.0000038 magnetization
augmentation part 10.2384050 magnetization
Broyden mixing:
rms(total) = 0.23984E-01 rms(broyden)= 0.23969E-01
rms(prec ) = 0.60816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
2.5775 2.5775 1.1829 1.1829 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8514.21809766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.15069085
PAW double counting = 8376.91272199 -8428.67505285
entropy T*S EENTRO = 0.02579615
eigenvalues EBANDS = -1219.16898187
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.79058479 eV
energy without entropy = -207.81638094 energy(sigma->0) = -207.79918351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1323
total energy-change (2. order) : 0.2866439E-02 (-0.1654789E-02)
number of electron 98.0000038 magnetization
augmentation part 10.2400728 magnetization
Broyden mixing:
rms(total) = 0.17878E-01 rms(broyden)= 0.17870E-01
rms(prec ) = 0.35490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
3.1142 2.5323 1.3386 0.9251 0.9251 1.1196 1.1196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8527.19801482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36281055
PAW double counting = 8350.70289570 -8402.31546746
entropy T*S EENTRO = 0.02557682
eigenvalues EBANDS = -1206.54785775
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.78771835 eV
energy without entropy = -207.81329517 energy(sigma->0) = -207.79624396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.5108654E-02 (-0.9657027E-03)
number of electron 98.0000038 magnetization
augmentation part 10.2379039 magnetization
Broyden mixing:
rms(total) = 0.12236E-01 rms(broyden)= 0.12222E-01
rms(prec ) = 0.23345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7792
4.3530 2.5776 2.2296 1.3109 0.9361 0.9361 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8532.95474367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41978918
PAW double counting = 8332.31986202 -8383.84948551
entropy T*S EENTRO = 0.02549544
eigenvalues EBANDS = -1200.93608307
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.79282700 eV
energy without entropy = -207.81832244 energy(sigma->0) = -207.80132548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1305
total energy-change (2. order) :-0.6367544E-02 (-0.2385658E-03)
number of electron 98.0000038 magnetization
augmentation part 10.2381098 magnetization
Broyden mixing:
rms(total) = 0.61701E-02 rms(broyden)= 0.61661E-02
rms(prec ) = 0.12739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
4.9914 2.5455 2.3766 1.2599 1.0925 0.9040 0.9040 0.9555 0.9555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8536.03780442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.42032997
PAW double counting = 8332.46018666 -8383.99767294
entropy T*S EENTRO = 0.02571276
eigenvalues EBANDS = -1197.85228517
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.79919455 eV
energy without entropy = -207.82490730 energy(sigma->0) = -207.80776547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4341966E-02 (-0.5171853E-04)
number of electron 98.0000038 magnetization
augmentation part 10.2385237 magnetization
Broyden mixing:
rms(total) = 0.38963E-02 rms(broyden)= 0.38946E-02
rms(prec ) = 0.92315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8017
5.4255 2.6788 2.3541 1.6100 1.2748 0.9564 0.9564 1.0340 0.8638 0.8638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8536.84028625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.41920511
PAW double counting = 8336.49164027 -8388.03515493
entropy T*S EENTRO = 0.02555581
eigenvalues EBANDS = -1197.04683514
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.80353651 eV
energy without entropy = -207.82909233 energy(sigma->0) = -207.81205512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) :-0.7480161E-02 (-0.8824856E-04)
number of electron 98.0000038 magnetization
augmentation part 10.2389587 magnetization
Broyden mixing:
rms(total) = 0.29004E-02 rms(broyden)= 0.28995E-02
rms(prec ) = 0.54942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8672
6.1646 2.9895 2.2824 2.2824 1.2474 0.9485 0.9485 1.0119 0.9260 0.9260
0.8124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8537.24177377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39916929
PAW double counting = 8341.29966066 -8392.85899815
entropy T*S EENTRO = 0.02563196
eigenvalues EBANDS = -1196.61704528
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81101667 eV
energy without entropy = -207.83664863 energy(sigma->0) = -207.81956066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1413
total energy-change (2. order) :-0.2884242E-02 (-0.3190900E-04)
number of electron 98.0000038 magnetization
augmentation part 10.2386740 magnetization
Broyden mixing:
rms(total) = 0.23983E-02 rms(broyden)= 0.23980E-02
rms(prec ) = 0.38213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
6.5031 3.3696 2.2834 2.2834 1.3775 1.3775 1.0812 1.0812 0.8898 0.8898
0.8564 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8537.34978439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39162638
PAW double counting = 8341.24238482 -8392.80461862
entropy T*S EENTRO = 0.02564583
eigenvalues EBANDS = -1196.50149354
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81390092 eV
energy without entropy = -207.83954675 energy(sigma->0) = -207.82244953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1305
total energy-change (2. order) :-0.1800845E-02 (-0.2473495E-04)
number of electron 98.0000038 magnetization
augmentation part 10.2384432 magnetization
Broyden mixing:
rms(total) = 0.98663E-03 rms(broyden)= 0.98561E-03
rms(prec ) = 0.18294E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0184
7.1637 4.3960 2.3996 2.3996 1.7991 1.1945 1.1945 1.0749 1.0749 0.9029
0.9029 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8537.39022885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39058579
PAW double counting = 8340.51085308 -8392.07564902
entropy T*S EENTRO = 0.02560642
eigenvalues EBANDS = -1196.45920777
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81570176 eV
energy without entropy = -207.84130818 energy(sigma->0) = -207.82423723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) :-0.6712907E-03 (-0.6429693E-05)
number of electron 98.0000038 magnetization
augmentation part 10.2384660 magnetization
Broyden mixing:
rms(total) = 0.55004E-03 rms(broyden)= 0.54971E-03
rms(prec ) = 0.99846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0766
7.9440 4.9163 2.5288 2.5288 1.8187 1.2402 1.2402 1.1679 1.1679 0.8954
0.8954 0.9696 0.8798 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8537.49527928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39302136
PAW double counting = 8340.18321077 -8391.74592922
entropy T*S EENTRO = 0.02562299
eigenvalues EBANDS = -1196.35935827
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81637305 eV
energy without entropy = -207.84199604 energy(sigma->0) = -207.82491405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2584210E-03 (-0.1523016E-05)
number of electron 98.0000038 magnetization
augmentation part 10.2384322 magnetization
Broyden mixing:
rms(total) = 0.36334E-03 rms(broyden)= 0.36329E-03
rms(prec ) = 0.60952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1433
8.3742 5.3959 2.9276 2.4686 2.1843 1.6928 1.2686 1.2686 0.9038 0.9038
0.9980 0.9980 1.0057 0.8795 0.8795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8537.48927475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39246688
PAW double counting = 8339.40667913 -8390.96616105
entropy T*S EENTRO = 0.02561603
eigenvalues EBANDS = -1196.36829631
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81663147 eV
energy without entropy = -207.84224751 energy(sigma->0) = -207.82517015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.1395685E-03 (-0.1159098E-05)
number of electron 98.0000038 magnetization
augmentation part 10.2384318 magnetization
Broyden mixing:
rms(total) = 0.14659E-03 rms(broyden)= 0.14653E-03
rms(prec ) = 0.27691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1646
8.5982 5.7630 3.1352 2.4445 2.4445 1.5933 1.5933 1.1949 1.1949 1.0521
1.0521 0.8960 0.8960 1.0235 0.8763 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8537.48767286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39262673
PAW double counting = 8339.49553194 -8391.05433892
entropy T*S EENTRO = 0.02561705
eigenvalues EBANDS = -1196.37087359
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81677104 eV
energy without entropy = -207.84238810 energy(sigma->0) = -207.82531006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.5073278E-04 (-0.3430203E-06)
number of electron 98.0000038 magnetization
augmentation part 10.2384465 magnetization
Broyden mixing:
rms(total) = 0.90291E-04 rms(broyden)= 0.90219E-04
rms(prec ) = 0.15256E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1869
8.7783 5.9700 3.5606 2.4830 2.4830 2.0953 1.7284 1.2462 1.2462 1.0167
1.0167 0.8951 0.8951 1.0098 1.0098 0.8716 0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8537.48592413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39242773
PAW double counting = 8339.61516296 -8391.17456097
entropy T*S EENTRO = 0.02561891
eigenvalues EBANDS = -1196.37188489
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81682177 eV
energy without entropy = -207.84244069 energy(sigma->0) = -207.82536141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1953287E-04 (-0.1871076E-06)
number of electron 98.0000038 magnetization
augmentation part 10.2384505 magnetization
Broyden mixing:
rms(total) = 0.55544E-04 rms(broyden)= 0.55523E-04
rms(prec ) = 0.86288E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1671
8.8370 6.0414 3.7965 2.6117 2.2340 2.2340 1.5621 1.5621 1.2478 1.2478
0.8951 0.8951 1.0394 1.0394 1.0115 1.0115 0.8707 0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8537.49103255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39238600
PAW double counting = 8339.60540874 -8391.16495224
entropy T*S EENTRO = 0.02561772
eigenvalues EBANDS = -1196.36660758
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81684131 eV
energy without entropy = -207.84245903 energy(sigma->0) = -207.82538055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 927
total energy-change (2. order) :-0.5585561E-05 (-0.7341272E-07)
number of electron 98.0000038 magnetization
augmentation part 10.2384505 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.72891300
Ewald energy TEWEN = 4426.59265875
-Hartree energ DENC = -8537.49374598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.39238351
PAW double counting = 8339.58358700 -8391.14311327
entropy T*S EENTRO = 0.02561798
eigenvalues EBANDS = -1196.36391474
atomic energy EATOM = 4779.86076685
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -207.81684689 eV
energy without entropy = -207.84246487 energy(sigma->0) = -207.82538622
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7089 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-109.8484 2 -71.8421 3 -71.6529 4 -71.7721 5 -57.3175
6 -57.2188 7 -57.3067 8 -57.7405 9 -57.8679 10 -57.7753
11 -57.7938 12 -57.8842 13 -57.7762 14 -41.6432 15 -41.2848
16 -41.6865 17 -41.8440 18 -41.8368 19 -41.5170 20 -40.5497
21 -40.4922 22 -40.4020 23 -40.5973 24 -40.7456 25 -40.4921
26 -40.3572 27 -40.5216 28 -40.6473 29 -40.6772 30 -40.5266
31 -40.3937 32 -40.6248 33 -40.5305 34 -40.7943 35 -40.4343
36 -40.5145 37 -40.6318 38 -42.0390 39 -43.6609 40 -42.0177
41 -79.6878
E-fermi : -3.3352 XC(G=0): -2.4289 alpha+bet : -1.3568
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5089 2.00000
2 -24.4144 2.00000
3 -24.3043 2.00000
4 -24.2757 2.00000
5 -24.2041 2.00000
6 -23.1419 2.00000
7 -21.0619 2.00000
8 -20.7530 2.00000
9 -20.6348 2.00000
10 -19.6446 2.00000
11 -16.9800 2.00000
12 -16.2436 2.00000
13 -16.1944 2.00000
14 -16.1020 2.00000
15 -14.0814 2.00000
16 -13.6586 2.00000
17 -13.5962 2.00000
18 -13.5354 2.00000
19 -11.4624 2.00000
20 -11.1811 2.00000
21 -10.2410 2.00000
22 -10.1542 2.00000
23 -10.1203 2.00000
24 -9.9062 2.00000
25 -9.7538 2.00000
26 -9.7038 2.00000
27 -9.6804 2.00000
28 -9.6098 2.00000
29 -9.5033 2.00000
30 -9.4515 2.00000
31 -9.3731 2.00000
32 -8.8390 2.00000
33 -8.3838 2.00000
34 -8.3026 2.00000
35 -8.1952 2.00000
36 -8.1377 2.00000
37 -8.1213 2.00000
38 -8.1108 2.00000
39 -7.6882 2.00000
40 -7.5664 2.00000
41 -7.5181 2.00000
42 -6.6266 2.00000
43 -6.2505 2.00000
44 -5.9333 2.00000
45 -4.9940 2.00000
46 -4.8690 2.00000
47 -4.1244 2.00000
48 -3.5646 2.06886
49 -3.4780 1.92930
50 -1.8069 -0.00000
51 -1.4202 -0.00000
52 -0.0194 -0.00000
53 0.6001 -0.00000
54 0.7123 -0.00000
55 0.7527 -0.00000
56 0.8517 -0.00000
57 0.9028 -0.00000
58 1.1923 -0.00000
59 1.4094 -0.00000
60 1.4572 -0.00000
61 1.5192 -0.00000
62 1.6114 -0.00000
63 1.6666 -0.00000
64 1.7263 -0.00000
65 1.7803 -0.00000
66 1.9057 -0.00000
67 1.9623 -0.00000
68 2.0119 0.00000
69 2.0813 0.00000
70 2.3699 0.00000
71 2.4428 0.00000
72 2.4708 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.5089 2.00000
2 -24.4144 2.00000
3 -24.3043 2.00000
4 -24.2757 2.00000
5 -24.2041 2.00000
6 -23.1420 2.00000
7 -21.0619 2.00000
8 -20.7531 2.00000
9 -20.6349 2.00000
10 -19.6446 2.00000
11 -16.9800 2.00000
12 -16.2436 2.00000
13 -16.1944 2.00000
14 -16.1020 2.00000
15 -14.0814 2.00000
16 -13.6586 2.00000
17 -13.5962 2.00000
18 -13.5354 2.00000
19 -11.4623 2.00000
20 -11.1810 2.00000
21 -10.2411 2.00000
22 -10.1540 2.00000
23 -10.1203 2.00000
24 -9.9064 2.00000
25 -9.7538 2.00000
26 -9.7041 2.00000
27 -9.6805 2.00000
28 -9.6100 2.00000
29 -9.5033 2.00000
30 -9.4515 2.00000
31 -9.3732 2.00000
32 -8.8391 2.00000
33 -8.3839 2.00000
34 -8.3024 2.00000
35 -8.1948 2.00000
36 -8.1377 2.00000
37 -8.1215 2.00000
38 -8.1110 2.00000
39 -7.6882 2.00000
40 -7.5664 2.00000
41 -7.5182 2.00000
42 -6.6275 2.00000
43 -6.2500 2.00000
44 -5.9331 2.00000
45 -4.9939 2.00000
46 -4.8687 2.00000
47 -4.1244 2.00000
48 -3.5647 2.06890
49 -3.4791 1.93326
50 -1.8057 -0.00000
51 -1.4187 -0.00000
52 0.1579 -0.00000
53 0.2646 -0.00000
54 0.6963 -0.00000
55 0.7887 -0.00000
56 0.9724 -0.00000
57 1.0940 -0.00000
58 1.1893 -0.00000
59 1.2089 -0.00000
60 1.2976 -0.00000
61 1.4315 -0.00000
62 1.5151 -0.00000
63 1.5678 -0.00000
64 1.8309 -0.00000
65 1.8927 -0.00000
66 1.9986 0.00000
67 2.0976 0.00000
68 2.1454 0.00000
69 2.2114 0.00000
70 2.2617 0.00000
71 2.3188 0.00000
72 2.4080 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5089 2.00000
2 -24.4144 2.00000
3 -24.3043 2.00000
4 -24.2757 2.00000
5 -24.2041 2.00000
6 -23.1420 2.00000
7 -21.0619 2.00000
8 -20.7531 2.00000
9 -20.6349 2.00000
10 -19.6446 2.00000
11 -16.9800 2.00000
12 -16.2436 2.00000
13 -16.1944 2.00000
14 -16.1020 2.00000
15 -14.0815 2.00000
16 -13.6587 2.00000
17 -13.5962 2.00000
18 -13.5354 2.00000
19 -11.4624 2.00000
20 -11.1810 2.00000
21 -10.2409 2.00000
22 -10.1544 2.00000
23 -10.1202 2.00000
24 -9.9063 2.00000
25 -9.7542 2.00000
26 -9.7039 2.00000
27 -9.6805 2.00000
28 -9.6098 2.00000
29 -9.5033 2.00000
30 -9.4516 2.00000
31 -9.3731 2.00000
32 -8.8387 2.00000
33 -8.3839 2.00000
34 -8.3019 2.00000
35 -8.1943 2.00000
36 -8.1377 2.00000
37 -8.1215 2.00000
38 -8.1112 2.00000
39 -7.6883 2.00000
40 -7.5678 2.00000
41 -7.5182 2.00000
42 -6.6267 2.00000
43 -6.2503 2.00000
44 -5.9333 2.00000
45 -4.9929 2.00000
46 -4.8694 2.00000
47 -4.1248 2.00000
48 -3.5666 2.06938
49 -3.4782 1.93002
50 -1.8014 -0.00000
51 -1.4156 -0.00000
52 0.0693 -0.00000
53 0.3161 -0.00000
54 0.7652 -0.00000
55 0.8336 -0.00000
56 0.8896 -0.00000
57 1.0651 -0.00000
58 1.1163 -0.00000
59 1.2705 -0.00000
60 1.3217 -0.00000
61 1.3891 -0.00000
62 1.5857 -0.00000
63 1.6967 -0.00000
64 1.7724 -0.00000
65 1.9112 -0.00000
66 1.9930 0.00000
67 2.0517 0.00000
68 2.1529 0.00000
69 2.1894 0.00000
70 2.2833 0.00000
71 2.3221 0.00000
72 2.4154 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5089 2.00000
2 -24.4144 2.00000
3 -24.3043 2.00000
4 -24.2757 2.00000
5 -24.2041 2.00000
6 -23.1420 2.00000
7 -21.0620 2.00000
8 -20.7531 2.00000
9 -20.6349 2.00000
10 -19.6446 2.00000
11 -16.9800 2.00000
12 -16.2436 2.00000
13 -16.1944 2.00000
14 -16.1020 2.00000
15 -14.0815 2.00000
16 -13.6586 2.00000
17 -13.5962 2.00000
18 -13.5355 2.00000
19 -11.4623 2.00000
20 -11.1810 2.00000
21 -10.2409 2.00000
22 -10.1542 2.00000
23 -10.1203 2.00000
24 -9.9062 2.00000
25 -9.7537 2.00000
26 -9.7040 2.00000
27 -9.6805 2.00000
28 -9.6099 2.00000
29 -9.5032 2.00000
30 -9.4518 2.00000
31 -9.3731 2.00000
32 -8.8391 2.00000
33 -8.3839 2.00000
34 -8.3026 2.00000
35 -8.1950 2.00000
36 -8.1378 2.00000
37 -8.1212 2.00000
38 -8.1110 2.00000
39 -7.6883 2.00000
40 -7.5665 2.00000
41 -7.5180 2.00000
42 -6.6266 2.00000
43 -6.2507 2.00000
44 -5.9334 2.00000
45 -4.9940 2.00000
46 -4.8689 2.00000
47 -4.1253 2.00000
48 -3.5628 2.06831
49 -3.4780 1.92931
50 -1.8043 -0.00000
51 -1.4187 -0.00000
52 0.0824 -0.00000
53 0.2509 -0.00000
54 0.7610 -0.00000
55 0.9058 -0.00000
56 0.9708 -0.00000
57 1.0258 -0.00000
58 1.0714 -0.00000
59 1.1850 -0.00000
60 1.3095 -0.00000
61 1.4631 -0.00000
62 1.5949 -0.00000
63 1.7113 -0.00000
64 1.8422 -0.00000
65 1.9115 -0.00000
66 2.0123 0.00000
67 2.0748 0.00000
68 2.1412 0.00000
69 2.2025 0.00000
70 2.2694 0.00000
71 2.3000 0.00000
72 2.3884 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.5089 2.00000
2 -24.4144 2.00000
3 -24.3043 2.00000
4 -24.2757 2.00000
5 -24.2041 2.00000
6 -23.1418 2.00000
7 -21.0619 2.00000
8 -20.7530 2.00000
9 -20.6348 2.00000
10 -19.6446 2.00000
11 -16.9799 2.00000
12 -16.2435 2.00000
13 -16.1943 2.00000
14 -16.1019 2.00000
15 -14.0814 2.00000
16 -13.6586 2.00000
17 -13.5962 2.00000
18 -13.5353 2.00000
19 -11.4623 2.00000
20 -11.1809 2.00000
21 -10.2409 2.00000
22 -10.1541 2.00000
23 -10.1199 2.00000
24 -9.9062 2.00000
25 -9.7540 2.00000
26 -9.7039 2.00000
27 -9.6805 2.00000
28 -9.6099 2.00000
29 -9.5033 2.00000
30 -9.4515 2.00000
31 -9.3730 2.00000
32 -8.8387 2.00000
33 -8.3836 2.00000
34 -8.3017 2.00000
35 -8.1937 2.00000
36 -8.1377 2.00000
37 -8.1215 2.00000
38 -8.1111 2.00000
39 -7.6882 2.00000
40 -7.5676 2.00000
41 -7.5181 2.00000
42 -6.6274 2.00000
43 -6.2496 2.00000
44 -5.9328 2.00000
45 -4.9926 2.00000
46 -4.8689 2.00000
47 -4.1245 2.00000
48 -3.5664 2.06933
49 -3.4793 1.93381
50 -1.8001 -0.00000
51 -1.4144 -0.00000
52 0.2346 -0.00000
53 0.4164 -0.00000
54 0.4539 -0.00000
55 0.6195 -0.00000
56 0.8672 -0.00000
57 0.9726 -0.00000
58 1.2130 -0.00000
59 1.3629 -0.00000
60 1.4230 -0.00000
61 1.5583 -0.00000
62 1.5986 -0.00000
63 1.6589 -0.00000
64 1.7371 -0.00000
65 1.7973 -0.00000
66 1.9625 -0.00000
67 2.0940 0.00000
68 2.1078 0.00000
69 2.2296 0.00000
70 2.2980 0.00000
71 2.5255 0.00000
72 2.5928 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5089 2.00000
2 -24.4144 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 23.72891 23.72891 23.72891
Ewald 1030.53347 2200.48619 1195.56611 41.45862 242.29154 -98.42002
Hartree 2385.14840 3499.24999 2653.09590 52.58445 109.55856 -108.67782
E(xc) -384.89994 -385.01775 -385.29777 -0.02447 0.42246 0.00898
Local -4492.74202 -6753.70917 -4921.22312 -97.19729 -331.22579 201.14144
n-local -111.51659 -115.54602 -116.21792 0.80681 1.61052 0.04627
augment 191.93500 190.60857 190.83993 0.13596 -1.03202 0.92995
Kinetic 1361.28761 1353.22726 1361.24241 -3.62058 -12.26797 8.16915
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.4748546 13.0279825 1.7344469 -5.8565007 9.3572970 3.1979670
in kB 3.2218363 12.0793624 1.6081548 -5.4300652 8.6759543 2.9651101
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1728.00
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length of vectors
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.35681 4.97560 4.94452 0.760702 1.802218 -1.281937
3.38719 4.73701 5.53788 -0.018179 0.227873 -0.169617
5.67619 3.26881 3.90291 0.001193 -0.479837 -0.007071
6.81991 4.89666 6.40669 0.084772 0.079781 0.063924
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4.70436 2.93492 2.87791 -0.021544 -0.064941 -0.062097
3.00136 3.47192 6.11947 -0.010643 -0.101130 0.008649
2.73047 5.85243 6.18387 -0.099338 0.102077 0.012855
4.81111 8.29864 2.76192 -2.408748 5.024773 1.869205
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7.35449 8.38355 3.57425 0.293024 4.707855 2.722863
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6.85872 6.99555 6.66265 -0.054445 0.038030 -0.076537
8.06815 6.09563 7.60405 0.102102 -0.032134 0.048450
6.36764 6.10057 8.12280 -0.048936 0.012209 0.079909
8.00730 3.58497 7.53475 0.052882 -0.032038 0.025827
6.76973 2.79144 6.52423 0.009859 -0.038395 -0.037942
6.30149 3.60507 8.04175 -0.050921 -0.007080 0.091131
7.31650 3.53562 2.53949 0.012728 0.066192 -0.071824
7.17310 1.92785 3.28047 0.007283 -0.087945 -0.003826
7.75866 3.29970 4.25218 -0.003767 0.017509 0.025357
3.68345 3.16776 3.21196 -0.025946 0.019924 0.029478
4.74495 1.85403 2.65444 -0.001551 -0.105420 -0.019781
4.87476 3.46471 1.91826 0.028650 0.053686 -0.092264
1.91789 3.31072 5.96547 -0.063729 -0.045959 0.011407
3.18986 3.41390 7.20868 -0.005447 -0.004886 0.177272
3.53931 2.64678 5.64416 0.069350 -0.181119 -0.097549
2.90698 5.88323 7.27788 -0.019626 0.026495 0.118235
1.63750 5.78797 6.03162 -0.091393 -0.025565 0.021501
3.06662 6.80495 5.76194 0.074724 0.160991 -0.064135
5.74070 9.03427 4.42196 -2.768901 -1.882220 4.426807
4.85141 9.31280 6.03379 -0.011551 0.783482 0.202591
6.24616 6.42119 2.28216 1.672617 -6.002464 -2.995464
5.03284 8.51598 5.52104 2.743279 1.206416 -4.443147
-----------------------------------------------------------------------------------
total drift: -0.011899 -0.015117 0.005065
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -207.8168468933 eV
energy without entropy= -207.8424648731 energy(sigma->0) = -207.82538622
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 0.3 %
volume of typ 3: 1.0 %
volume of typ 4: 0.2 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.944 0.964 10.038 11.945
2 0.964 2.144 0.022 3.130
3 0.962 2.155 0.022 3.139
4 0.965 2.139 0.022 3.125
5 0.676 1.523 0.038 2.238
6 0.697 1.646 0.040 2.383
7 0.700 1.656 0.039 2.395
8 0.670 1.481 0.036 2.186
9 0.671 1.479 0.036 2.185
10 0.670 1.479 0.036 2.184
11 0.670 1.479 0.036 2.185
12 0.671 1.484 0.036 2.192
13 0.671 1.484 0.036 2.191
14 0.195 0.003 0.000 0.198
15 0.173 0.003 0.000 0.176
16 0.186 0.003 0.000 0.189
17 0.193 0.003 0.000 0.196
18 0.185 0.003 0.000 0.188
19 0.178 0.003 0.000 0.181
20 0.165 0.002 0.000 0.168
21 0.166 0.002 0.000 0.168
22 0.166 0.002 0.000 0.168
23 0.165 0.002 0.000 0.167
24 0.166 0.002 0.000 0.168
25 0.166 0.002 0.000 0.168
26 0.166 0.002 0.000 0.168
27 0.166 0.002 0.000 0.168
28 0.166 0.002 0.000 0.168
29 0.166 0.002 0.000 0.168
30 0.166 0.002 0.000 0.168
31 0.166 0.002 0.000 0.168
32 0.165 0.002 0.000 0.167
33 0.166 0.002 0.000 0.168
34 0.167 0.002 0.000 0.169
35 0.166 0.002 0.000 0.168
36 0.166 0.002 0.000 0.168
37 0.166 0.002 0.000 0.169
38 0.093 0.001 0.000 0.093
39 0.161 0.006 0.000 0.167
40 0.196 0.004 0.000 0.200
41 1.277 2.776 0.010 4.063
--------------------------------------------------
tot 15.75 23.95 10.45 50.15
total amount of memory used by VASP MPI-rank0 208364. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4367. kBytes
fftplans : 20519. kBytes
grid : 55392. kBytes
one-center: 637. kBytes
wavefun : 97449. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.831
User time (sec): 125.904
System time (sec): 33.928
Elapsed time (sec): 160.482
Maximum memory used (kb): 710088.
Average memory used (kb): N/A
Minor page faults: 185939
Major page faults: 0
Voluntary context switches: 17194