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 2023.05.23 07:54:32
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 250
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 0.73 0.32
NPAR = 2
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Sn_d 06Sep2000 :
energy of atom 1 EATOM=-1893.1092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.695 0.690 0.363- 20 1.74 8 1.99 7 2.04 11 2.16 12 2.16 2 3.16
2 0.681 0.644 0.534- 9 1.97 10 1.98 12 2.03 7 2.03 1 3.16
3 0.196 0.144 0.458- 7 2.01 12 2.03 8 2.06 9 2.18 11 2.19 10 2.20
4 0.830 0.877 0.032- 13 2.03 16 2.03 15 2.09 14 2.16 18 2.16 17 2.22
5 0.324 0.371 0.959- 18 1.97 14 1.98 13 2.03 16 2.03 6 3.16
6 0.292 0.339 0.131- 15 1.98 19 2.00 16 2.11 13 2.11 17 2.12 5 3.16
7 0.881 0.858 0.453- 3 2.01 2 2.03 1 2.04
8 0.363 0.949 0.367- 1 1.99 3 2.06
9 0.395 0.939 0.551- 2 1.97 3 2.18
10 0.979 0.357 0.548- 2 1.98 3 2.20
11 0.980 0.335 0.364- 22 1.00 1 2.16 3 2.19
12 0.486 0.456 0.448- 3 2.03 2 2.03 1 2.16
13 0.508 0.157 0.042- 5 2.03 4 2.03 6 2.11
14 0.033 0.081 0.940- 5 1.98 4 2.16
15 0.997 0.043 0.128- 6 1.98 4 2.09
16 0.110 0.555 0.042- 5 2.03 4 2.03 6 2.11
17 0.605 0.656 0.121- 21 0.98 6 2.12 4 2.22
18 0.614 0.663 0.944- 5 1.97 4 2.16
19 0.327 0.410 0.238- 23 0.99 6 2.00
20 0.824 0.742 0.275- 1 1.74
21 0.703 0.724 0.165- 17 0.98
22 0.114 0.311 0.323- 11 1.00
23 0.465 0.564 0.245- 19 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
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 : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.694684980 0.690147610 0.362819630
0.681026950 0.644073640 0.534286760
0.195824790 0.143536130 0.457564240
0.829758360 0.876810590 0.031500640
0.323821720 0.371050700 0.959016570
0.291826470 0.338625440 0.130823020
0.881443910 0.857578910 0.453296140
0.363003570 0.949091100 0.366911590
0.394789480 0.939412740 0.551013960
0.978988960 0.357100710 0.548160380
0.980447270 0.335283270 0.364112270
0.486140220 0.455636370 0.448461750
0.508261950 0.157278040 0.042124870
0.032756490 0.080689710 0.940248940
0.997131440 0.042583770 0.127518970
0.110013180 0.554794490 0.042348160
0.604608830 0.655760320 0.121041980
0.614125520 0.662727200 0.943689760
0.327443660 0.410024590 0.237929260
0.824089650 0.741909000 0.275073070
0.703329200 0.724420270 0.164752880
0.114421760 0.310803980 0.322736590
0.464760760 0.563966870 0.244852360
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.070364014 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.070364014 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.054428404 0.000000000 0.000000000 1.000000000
Length of vectors
0.070364014 0.070364014 0.054428404
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.070364 0.000000 0.000000 2.000000
0.000000 0.070364 0.000000 2.000000
0.070364 0.070364 0.000000 2.000000
-0.070364 0.070364 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 100
number of dos NEDOS = 301 number of ions NIONS = 23
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 51840
max r-space proj IRMAX = 1435 max aug-charges IRDMAX= 5814
dimension x,y,z NGX = 24 NGY = 24 NGZ = 90
dimension x,y,z NGXF= 48 NGYF= 48 NGZF= 180
support grid NGXF= 48 NGYF= 48 NGZF= 180
ions per type = 6 13 4
NGX,Y,Z is equivalent to a cutoff of 8.42, 8.42, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.84, 16.84, 16.29 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. 7.73 7.73 29.96*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 250; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.513E-27a.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 16.00 1.00
Ionic Valenz
ZVAL = 14.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 166.0000 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 = 0.25E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 17.93 120.98
Fermi-wavevector in a.u.,A,eV,Ry = 1.208836 2.284368 19.881975 1.461284
Thomas-Fermi vector in A = 2.344431
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 17
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 : 412.32
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.07036401 0.00000000 0.00000000 0.222
0.00000000 0.07036401 0.00000000 0.222
0.07036401 0.07036401 0.00000000 0.222
-0.07036401 0.07036401 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.69468498 0.69014761 0.36281963
0.68102695 0.64407364 0.53428676
0.19582479 0.14353613 0.45756424
0.82975836 0.87681059 0.03150064
0.32382172 0.37105070 0.95901657
0.29182647 0.33862544 0.13082302
0.88144391 0.85757891 0.45329614
0.36300357 0.94909110 0.36691159
0.39478948 0.93941274 0.55101396
0.97898896 0.35710071 0.54816038
0.98044727 0.33528327 0.36411227
0.48614022 0.45563637 0.44846175
0.50826195 0.15727804 0.04212487
0.03275649 0.08068971 0.94024894
0.99713144 0.04258377 0.12751897
0.11001318 0.55479449 0.04234816
0.60460883 0.65576032 0.12104198
0.61412552 0.66272720 0.94368976
0.32744366 0.41002459 0.23792926
0.82408965 0.74190900 0.27507307
0.70332920 0.72442027 0.16475288
0.11442176 0.31080398 0.32273659
0.46476076 0.56396687 0.24485236
position of ions in cartesian coordinates (Angst):
3.29091032 3.26941557 6.66599799
3.22620854 3.05115073 9.81632241
0.92767490 0.67996940 8.40671797
3.93078939 4.15368850 0.57875370
1.53403092 1.75776735 17.61978128
1.38246078 1.60416014 2.40357995
4.17563779 4.06258284 8.32830119
1.71964592 4.49610080 6.74117858
1.87022436 4.45025179 10.12364724
4.63773503 1.69168248 10.07121910
4.64464344 1.58832738 6.68974735
2.30297748 2.15847251 8.23948010
2.40777409 0.74506854 0.77395013
0.15517634 0.38224894 17.27496811
4.72368086 0.20173082 2.34287543
0.52116214 2.62821129 0.77805258
2.86419527 3.10651369 2.22387525
2.90927840 3.13951768 17.33818547
1.55118903 1.94239719 4.37141719
3.90393518 3.51462325 5.05385150
3.33186032 3.43177441 3.02696512
0.54204677 1.47236237 5.92956191
2.20169721 2.67166333 4.49861365
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 7491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 7480
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 7480
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 7485
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 7485
maximum and minimum number of plane-waves per node : 7491 7480
maximum number of plane-waves: 7491
maximum index in each direction:
IXMAX= 8 IYMAX= 7 IZMAX= 29
IXMIN= -8 IYMIN= -8 IZMIN= -29
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 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 32 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 87184. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3233. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 2736 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.238
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.2438730E+04 (-0.6465748E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17453.64997662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.78535979
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01087183
eigenvalues EBANDS = 566.66223452
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2438.72992351 eV
energy without entropy = 2438.74079534 energy(sigma->0) = 2438.73354745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2076420E+04 (-0.1998870E+04)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17453.64997662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.78535979
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00069528
eigenvalues EBANDS = -1509.76829822
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.30956731 eV
energy without entropy = 362.31026260 energy(sigma->0) = 362.30979908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.4668554E+03 (-0.4542482E+03)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17453.64997662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.78535979
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00914327
eigenvalues EBANDS = -1976.63354826
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.54584417 eV
energy without entropy = -104.55498745 energy(sigma->0) = -104.54889193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4279688E+02 (-0.4212433E+02)
number of electron 166.0000000 magnetization
augmentation part 166.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17453.64997662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.78535979
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00846997
eigenvalues EBANDS = -2019.42975807
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.34272729 eV
energy without entropy = -147.35119726 energy(sigma->0) = -147.34555062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1602696E+01 (-0.1592632E+01)
number of electron 166.0000169 magnetization
augmentation part 56.3571216 magnetization
Broyden mixing:
rms(total) = 0.28435E+01 rms(broyden)= 0.28409E+01
rms(prec ) = 0.31652E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17453.64997662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.78535979
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00843462
eigenvalues EBANDS = -2021.03241896
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.94542352 eV
energy without entropy = -148.95385814 energy(sigma->0) = -148.94823506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2311192E+02 (-0.8615675E+01)
number of electron 166.0000150 magnetization
augmentation part 53.5289776 magnetization
Broyden mixing:
rms(total) = 0.11076E+01 rms(broyden)= 0.11050E+01
rms(prec ) = 0.11494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
0.8951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17633.39618872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.67351151
PAW double counting = 16066.98195609 -16298.38305518
entropy T*S EENTRO = 0.01143522
eigenvalues EBANDS = -1847.46882701
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.83350574 eV
energy without entropy = -125.84494096 energy(sigma->0) = -125.83731748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1617393E+00 (-0.1068147E+01)
number of electron 166.0000156 magnetization
augmentation part 53.6201572 magnetization
Broyden mixing:
rms(total) = 0.67505E+00 rms(broyden)= 0.67494E+00
rms(prec ) = 0.70443E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
1.1339 1.4643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17633.46171693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.09661541
PAW double counting = 17520.96603534 -17756.09682027
entropy T*S EENTRO = 0.02099823
eigenvalues EBANDS = -1843.26801916
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.99524505 eV
energy without entropy = -126.01624328 energy(sigma->0) = -126.00224446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.2327936E+00 (-0.1434819E+00)
number of electron 166.0000155 magnetization
augmentation part 53.6984579 magnetization
Broyden mixing:
rms(total) = 0.21533E+00 rms(broyden)= 0.21523E+00
rms(prec ) = 0.23928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3774
2.2609 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17629.05099394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.54760527
PAW double counting = 18837.03321413 -19077.94892507
entropy T*S EENTRO = 0.01173221
eigenvalues EBANDS = -1841.10274639
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.76245145 eV
energy without entropy = -125.77418366 energy(sigma->0) = -125.76636218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.6038333E-01 (-0.2270561E-01)
number of electron 166.0000157 magnetization
augmentation part 53.6177858 magnetization
Broyden mixing:
rms(total) = 0.65860E-01 rms(broyden)= 0.65679E-01
rms(prec ) = 0.81704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2469
2.3384 0.9410 0.9410 0.7672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17642.73312500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.06698309
PAW double counting = 19476.01921130 -19718.99307536
entropy T*S EENTRO = 0.00904616
eigenvalues EBANDS = -1825.81877065
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70206812 eV
energy without entropy = -125.71111427 energy(sigma->0) = -125.70508350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.3924973E-02 (-0.9965017E-02)
number of electron 166.0000154 magnetization
augmentation part 53.6203182 magnetization
Broyden mixing:
rms(total) = 0.52239E-01 rms(broyden)= 0.52001E-01
rms(prec ) = 0.64966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
2.3615 1.0061 1.0057 1.0057 0.4605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17645.93334059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.18048320
PAW double counting = 19522.16074974 -19765.53511350
entropy T*S EENTRO = 0.02112327
eigenvalues EBANDS = -1822.34755756
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70599309 eV
energy without entropy = -125.72711636 energy(sigma->0) = -125.71303418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1379508E-02 (-0.3352430E-02)
number of electron 166.0000157 magnetization
augmentation part 53.5989995 magnetization
Broyden mixing:
rms(total) = 0.32860E-01 rms(broyden)= 0.32739E-01
rms(prec ) = 0.39796E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1509
2.3657 1.4253 1.0026 0.8414 0.8414 0.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17650.20643343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.26569735
PAW double counting = 19531.45474779 -19775.04739033
entropy T*S EENTRO = 0.01876339
eigenvalues EBANDS = -1817.93766069
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70461358 eV
energy without entropy = -125.72337697 energy(sigma->0) = -125.71086804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.6934025E-03 (-0.1059416E-02)
number of electron 166.0000155 magnetization
augmentation part 53.5861773 magnetization
Broyden mixing:
rms(total) = 0.24694E-01 rms(broyden)= 0.24622E-01
rms(prec ) = 0.31693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2247
2.4372 2.4372 0.9452 0.9452 0.8570 0.5582 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17652.51270257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.29895494
PAW double counting = 19524.70539719 -19768.43464713
entropy T*S EENTRO = 0.01581112
eigenvalues EBANDS = -1815.52578289
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70530698 eV
energy without entropy = -125.72111810 energy(sigma->0) = -125.71057736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.6576143E-03 (-0.5354062E-03)
number of electron 166.0000156 magnetization
augmentation part 53.5963596 magnetization
Broyden mixing:
rms(total) = 0.10366E-01 rms(broyden)= 0.10309E-01
rms(prec ) = 0.14832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
2.5250 2.5250 0.9786 0.9786 0.8046 0.6212 0.6212 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17655.98396042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.29111805
PAW double counting = 19504.05608567 -19748.02781144
entropy T*S EENTRO = 0.01819638
eigenvalues EBANDS = -1811.80725518
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70596460 eV
energy without entropy = -125.72416098 energy(sigma->0) = -125.71203006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.3941251E-03 (-0.8773703E-04)
number of electron 166.0000156 magnetization
augmentation part 53.5988187 magnetization
Broyden mixing:
rms(total) = 0.63710E-02 rms(broyden)= 0.63672E-02
rms(prec ) = 0.99071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
2.5205 2.3893 1.2732 0.9759 0.9759 0.8516 0.8516 0.5188 0.3806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17657.37243120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.29013504
PAW double counting = 19502.75903310 -19746.76416403
entropy T*S EENTRO = 0.01739966
eigenvalues EBANDS = -1810.38399364
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70635872 eV
energy without entropy = -125.72375838 energy(sigma->0) = -125.71215861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.8520659E-03 (-0.6508643E-04)
number of electron 166.0000156 magnetization
augmentation part 53.5974726 magnetization
Broyden mixing:
rms(total) = 0.40855E-02 rms(broyden)= 0.40790E-02
rms(prec ) = 0.65586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.7655 2.3950 1.5289 0.8971 0.8971 0.9569 0.9569 0.8756 0.5328 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17659.33324141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.31049854
PAW double counting = 19501.75230117 -19745.67819522
entropy T*S EENTRO = 0.01690695
eigenvalues EBANDS = -1808.52314317
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70721079 eV
energy without entropy = -125.72411774 energy(sigma->0) = -125.71284644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5675746E-03 (-0.1501624E-04)
number of electron 166.0000156 magnetization
augmentation part 53.5979572 magnetization
Broyden mixing:
rms(total) = 0.22566E-02 rms(broyden)= 0.22540E-02
rms(prec ) = 0.39499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3385
3.5881 2.4580 2.0643 1.1660 1.0085 1.0085 0.8733 0.8733 0.7693 0.5340
0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17660.80438033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.31904770
PAW double counting = 19498.17801016 -19742.08334461
entropy T*S EENTRO = 0.01727534
eigenvalues EBANDS = -1807.08204897
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70777836 eV
energy without entropy = -125.72505370 energy(sigma->0) = -125.71353681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5847049E-03 (-0.2082791E-04)
number of electron 166.0000156 magnetization
augmentation part 53.5985946 magnetization
Broyden mixing:
rms(total) = 0.18048E-02 rms(broyden)= 0.18000E-02
rms(prec ) = 0.22674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3639
4.0487 2.4467 2.2339 1.1176 1.1176 0.9011 0.9011 0.9592 0.9592 0.7682
0.5335 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17662.41668115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.32674954
PAW double counting = 19496.14849300 -19740.02511945
entropy T*S EENTRO = 0.01723148
eigenvalues EBANDS = -1805.50669882
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70836307 eV
energy without entropy = -125.72559455 energy(sigma->0) = -125.71410689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1265453E-03 (-0.4288675E-05)
number of electron 166.0000156 magnetization
augmentation part 53.5980872 magnetization
Broyden mixing:
rms(total) = 0.84352E-03 rms(broyden)= 0.84037E-03
rms(prec ) = 0.11034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
5.0560 2.5706 2.5706 1.7170 1.0958 1.0958 0.9237 0.9237 0.9176 0.9176
0.7525 0.5334 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17662.86144598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.33190652
PAW double counting = 19497.21601210 -19741.07736710
entropy T*S EENTRO = 0.01722177
eigenvalues EBANDS = -1805.08247927
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70848961 eV
energy without entropy = -125.72571138 energy(sigma->0) = -125.71423020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.7073353E-04 (-0.2062418E-05)
number of electron 166.0000156 magnetization
augmentation part 53.5981474 magnetization
Broyden mixing:
rms(total) = 0.54205E-03 rms(broyden)= 0.54137E-03
rms(prec ) = 0.61330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
5.6450 2.7865 2.4786 1.8735 1.2321 0.9273 0.9273 0.9839 0.9839 0.8517
0.8517 0.7442 0.5336 0.3802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17663.16952959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.33260951
PAW double counting = 19498.72102214 -19742.57959115
entropy T*S EENTRO = 0.01723362
eigenvalues EBANDS = -1804.77796722
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70856035 eV
energy without entropy = -125.72579396 energy(sigma->0) = -125.71430489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.6740174E-05 (-0.2874602E-06)
number of electron 166.0000156 magnetization
augmentation part 53.5981474 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1513.42414515
-Hartree energ DENC = -17663.22707771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.33254756
PAW double counting = 19498.74108872 -19742.59954041
entropy T*S EENTRO = 0.01722110
eigenvalues EBANDS = -1804.72046869
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.70856709 eV
energy without entropy = -125.72578818 energy(sigma->0) = -125.71430745
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.7215 0.5201
(the norm of the test charge is 1.0000)
1-105.0755 2-105.1421 3-104.7000 4-105.4752 5-105.8314
6-105.8509 7 -73.5511 8 -72.2154 9 -72.7865 10 -72.7742
11 -73.5300 12 -73.3789 13 -74.1493 14 -73.5184 15 -73.1842
16 -74.1431 17 -74.4677 18 -73.4892 19 -74.3597 20 -34.8796
21 -38.4155 22 -37.0790 23 -38.4957
E-fermi : 0.9141 XC(G=0): -7.6380 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.9828 2.00000
2 -20.8522 2.00000
3 -20.6786 2.00000
4 -20.6241 2.00000
5 -20.3899 2.00000
6 -20.3698 2.00000
7 -20.2701 2.00000
8 -20.2508 2.00000
9 -20.2451 2.00000
10 -20.2326 2.00000
11 -20.1569 2.00000
12 -20.1300 2.00000
13 -20.1228 2.00000
14 -20.1186 2.00000
15 -19.8929 2.00000
16 -19.8762 2.00000
17 -19.8508 2.00000
18 -19.8049 2.00000
19 -19.7251 2.00000
20 -19.6525 2.00000
21 -19.5762 2.00000
22 -19.5006 2.00000
23 -19.4836 2.00000
24 -19.4738 2.00000
25 -19.4258 2.00000
26 -19.3955 2.00000
27 -19.3223 2.00000
28 -19.1190 2.00000
29 -19.0981 2.00000
30 -19.0318 2.00000
31 -18.6606 2.00000
32 -17.9450 2.00000
33 -17.6374 2.00000
34 -17.3828 2.00000
35 -16.6152 2.00000
36 -16.4485 2.00000
37 -15.8967 2.00000
38 -15.7807 2.00000
39 -15.6308 2.00000
40 -15.1196 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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-.643E+02 0.603E+02 -.990E+03 0.762E+02 -.721E+02 0.101E+04 -.119E+02 0.118E+02 -.164E+02 0.246E-03 -.392E-03 0.318E-02
0.191E+02 0.338E+02 0.305E+02 -.371E+02 -.371E+02 -.143E+02 0.177E+02 0.338E+01 -.159E+02 -.135E-02 0.857E-03 0.600E-02
0.377E+02 0.431E+02 -.397E+03 -.395E+02 -.430E+02 0.392E+03 0.208E+01 0.997E-01 0.509E+01 0.399E-03 0.343E-04 0.434E-02
-.440E+02 0.505E+02 0.420E+03 0.444E+02 -.536E+02 -.417E+03 -.458E+00 0.322E+01 -.309E+01 -.103E-03 -.199E-03 -.174E-02
0.626E+02 0.621E+02 0.102E+04 -.738E+02 -.733E+02 -.104E+04 0.112E+02 0.111E+02 0.188E+02 -.311E-03 -.328E-03 -.374E-02
0.645E+02 0.629E+02 -.105E+03 -.746E+02 -.730E+02 0.119E+03 0.102E+02 0.103E+02 -.139E+02 0.270E-03 0.554E-04 -.241E-02
0.519E+02 -.433E+02 0.421E+03 -.552E+02 0.437E+02 -.418E+03 0.332E+01 -.479E+00 -.299E+01 -.270E-03 -.627E-04 -.175E-02
-.336E+02 -.399E+02 0.854E+01 0.224E+02 0.348E+02 -.314E+02 0.112E+02 0.507E+01 0.229E+02 0.600E-03 0.349E-03 -.137E-02
-.576E+02 -.579E+02 0.100E+04 0.689E+02 0.694E+02 -.102E+04 -.113E+02 -.115E+02 0.179E+02 0.308E-03 0.345E-03 -.350E-02
0.209E+02 0.205E+02 -.150E+03 -.426E+02 -.439E+02 0.167E+03 0.216E+02 0.233E+02 -.162E+02 -.158E-03 0.339E-03 0.125E-02
-.187E+02 -.140E+02 0.485E+02 0.194E+02 0.144E+02 -.504E+02 -.989E+00 -.362E+00 0.175E+01 0.238E-04 -.134E-03 0.444E-03
-.364E+02 -.265E+02 -.781E+02 0.403E+02 0.292E+02 0.843E+02 -.384E+01 -.273E+01 -.633E+01 0.381E-03 0.218E-03 0.379E-03
-.349E+02 0.115E+02 0.641E+02 0.394E+02 -.123E+02 -.697E+02 -.482E+01 0.103E+01 0.577E+01 -.463E-03 0.253E-03 0.110E-02
-.466E+02 -.571E+02 -.142E+02 0.513E+02 0.626E+02 0.150E+02 -.505E+01 -.574E+01 -.113E+01 -.765E-04 -.125E-03 0.288E-03
-----------------------------------------------------------------------------------------------
-.620E+02 -.247E+02 0.209E+01 -.142E-13 0.213E-13 -.870E-12 0.619E+02 0.247E+02 -.213E+01 0.571E-03 -.199E-02 0.336E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.29091 3.26942 6.66600 0.200026 0.111383 0.464327
3.22621 3.05115 9.81632 0.062107 -0.052723 -0.112972
0.92767 0.67997 8.40672 0.239583 -0.061052 0.341878
3.93079 4.15369 0.57875 0.085704 0.091514 -0.226861
1.53403 1.75777 17.61978 0.001674 0.005345 -0.069379
1.38246 1.60416 2.40358 0.029597 0.024736 -0.393332
4.17564 4.06258 8.32830 -0.147368 -0.206917 -0.097451
1.71965 4.49610 6.74118 0.279097 -0.297585 -0.180295
1.87022 4.45025 10.12365 0.076782 -0.065715 0.070538
4.63774 1.69168 10.07122 -0.004758 0.064277 -0.031936
4.64464 1.58833 6.68975 -0.344038 0.053392 0.269357
2.30298 2.15847 8.23948 0.353136 0.146256 -0.360296
2.40777 0.74507 0.77395 -0.047492 0.085756 0.233042
0.15518 0.38225 17.27497 0.001559 -0.004903 0.034164
4.72368 0.20173 2.34288 0.167737 0.183288 0.178710
0.52116 2.62821 0.77805 0.089730 -0.044269 0.212343
2.86420 3.10651 2.22388 0.075830 0.031236 0.078697
2.90928 3.13952 17.33819 -0.037660 -0.045243 -0.009209
1.55119 1.94240 4.37142 -0.133912 -0.150870 0.003657
3.90394 3.51462 5.05385 -0.341396 0.043178 -0.136437
3.33186 3.43177 3.02697 -0.001711 0.005405 -0.135579
0.54205 1.47236 5.92956 -0.307438 0.248381 0.151750
2.20170 2.67166 4.49861 -0.296789 -0.164871 -0.284716
-----------------------------------------------------------------------------------
total drift: -0.027934 -0.008593 -0.003776
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -125.7085670870 eV
energy without entropy= -125.7257881842 energy(sigma->0) = -125.71430745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 17.1 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.861 0.891 10.107 11.859
2 0.885 0.891 10.113 11.888
3 0.778 0.831 10.167 11.776
4 0.779 0.825 10.161 11.765
5 0.883 0.894 10.116 11.892
6 0.820 0.857 10.150 11.827
7 1.257 2.881 0.004 4.142
8 1.268 2.806 0.003 4.078
9 1.278 2.753 0.003 4.035
10 1.277 2.752 0.003 4.032
11 1.249 2.896 0.007 4.152
12 1.260 2.854 0.003 4.118
13 1.260 2.865 0.003 4.128
14 1.279 2.754 0.003 4.036
15 1.268 2.800 0.003 4.071
16 1.259 2.866 0.003 4.128
17 1.251 2.902 0.008 4.161
18 1.276 2.760 0.003 4.040
19 1.262 2.863 0.009 4.134
20 0.135 0.000 0.000 0.136
21 0.150 0.006 0.000 0.156
22 0.143 0.006 0.000 0.149
23 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 22.03 41.96 60.87 124.86
total amount of memory used by VASP MPI-rank0 87184. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3233. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 78.248
User time (sec): 62.732
System time (sec): 15.516
Elapsed time (sec): 78.471
Maximum memory used (kb): 550908.
Average memory used (kb): N/A
Minor page faults: 190985
Major page faults: 0
Voluntary context switches: 1210