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 19:16:39
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 0.633 0.649 0.367- 23 1.97 8 1.99 11 2.00 20 2.01 12 2.03 7 2.06 2 3.07
2 0.638 0.649 0.534- 10 1.96 9 1.96 7 2.04 12 2.05 1 3.07
3 0.135 0.153 0.451- 12 2.00 7 2.00 11 2.13 8 2.21 9 2.23 10 2.23
4 0.836 0.878 0.034- 13 2.04 16 2.04 15 2.10 14 2.15 18 2.15 17 2.28
5 0.328 0.374 0.964- 18 1.97 14 1.97 13 2.04 16 2.04 6 3.22
6 0.296 0.334 0.138- 19 1.93 15 1.98 17 2.10 13 2.13 16 2.14 5 3.22
7 0.840 0.851 0.450- 3 2.00 2 2.04 1 2.06
8 0.332 0.941 0.356- 1 1.99 3 2.21
9 0.351 0.945 0.544- 2 1.96 3 2.23
10 0.931 0.362 0.546- 2 1.96 3 2.23
11 0.929 0.350 0.361- 1 2.00 3 2.13
12 0.436 0.447 0.449- 3 2.00 1 2.03 2 2.05
13 0.512 0.157 0.047- 5 2.04 4 2.04 6 2.13
14 0.040 0.082 0.944- 5 1.97 4 2.15
15 0.999 0.042 0.132- 6 1.98 4 2.10
16 0.112 0.552 0.048- 4 2.04 5 2.04 6 2.14
17 0.600 0.654 0.126- 21 0.97 6 2.10 4 2.28
18 0.619 0.664 0.948- 5 1.97 4 2.15
19 0.345 0.403 0.241- 22 1.15 6 1.93
20 0.853 0.727 0.275- 1 2.01
21 0.699 0.719 0.169- 17 0.97
22 0.236 0.259 0.283- 19 1.15
23 0.704 0.673 0.261- 1 1.97
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)
0.632563680 0.648984460 0.366519580
0.637619710 0.648536520 0.533566510
0.134939410 0.152755010 0.450803100
0.835963850 0.878200580 0.034499830
0.328402610 0.373502510 0.963532640
0.296229720 0.333696440 0.138363730
0.839584540 0.850982030 0.450247670
0.332187000 0.941230900 0.356394120
0.350979410 0.944646340 0.544349370
0.931033070 0.361508690 0.546306400
0.929086790 0.350148040 0.361355520
0.436290060 0.447036890 0.449445810
0.511694660 0.157285660 0.047019460
0.039509170 0.082270710 0.944387050
0.998839560 0.041790000 0.131807230
0.112253840 0.551645880 0.047988510
0.599723290 0.654305920 0.126216780
0.618930770 0.663980680 0.948042280
0.344707710 0.402673640 0.240898990
0.853421600 0.726935230 0.275323480
0.699366880 0.719429770 0.169333350
0.235708190 0.258776920 0.282576230
0.703663650 0.672982610 0.261306170
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)
0.63256368 0.64898446 0.36651958
0.63761971 0.64853652 0.53356651
0.13493941 0.15275501 0.45080310
0.83596385 0.87820058 0.03449983
0.32840261 0.37350251 0.96353264
0.29622972 0.33369644 0.13836373
0.83958454 0.85098203 0.45024767
0.33218700 0.94123090 0.35639412
0.35097941 0.94464634 0.54434937
0.93103307 0.36150869 0.54630640
0.92908679 0.35014804 0.36135552
0.43629006 0.44703689 0.44944581
0.51169466 0.15728566 0.04701946
0.03950917 0.08227071 0.94438705
0.99883956 0.04179000 0.13180723
0.11225384 0.55164588 0.04798851
0.59972329 0.65430592 0.12621678
0.61893077 0.66398068 0.94804228
0.34470771 0.40267364 0.24089899
0.85342160 0.72693523 0.27532348
0.69936688 0.71942977 0.16933335
0.23570819 0.25877692 0.28257623
0.70366365 0.67298261 0.26130617
position of ions in cartesian coordinates (Angst):
2.99662494 3.07441461 6.73397628
3.02057672 3.07229260 9.80308943
0.63924442 0.72364173 8.28249716
3.96018647 4.16027326 0.63385710
1.55573183 1.76938224 17.70275395
1.40332017 1.58081013 2.54212360
3.97733865 4.03133164 8.27229238
1.57365951 4.45886491 6.54794363
1.66268423 4.47504477 10.00120033
4.41055503 1.71256427 10.03715637
4.40133498 1.65874581 6.63909824
2.06682381 2.11773445 8.25756000
2.42403576 0.74510464 0.86387725
0.18716561 0.38973857 17.35099662
4.73177268 0.19797051 2.42166260
0.53177675 2.61329548 0.88168138
2.84105115 3.09962381 2.31895061
2.93204217 3.14545576 17.41815328
1.63297349 1.90757375 4.42597933
4.04288854 3.44368846 5.05845222
3.31308974 3.40813307 3.11112100
1.11661334 1.22589614 5.19170526
3.33344470 3.18810033 4.80091555
--------------------------------------------------------------------------------------------------------
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 87191. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3240. 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 1359
Maximum index for augmentation-charges 2742 (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 : 1052
total energy-change (2. order) : 0.2425147E+04 (-0.6454823E+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 = 2307.90274152
-Hartree energ DENC = -18256.95983587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.33184929
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01627461
eigenvalues EBANDS = 562.36933432
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2425.14684713 eV
energy without entropy = 2425.16312174 energy(sigma->0) = 2425.15227200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.2067255E+04 (-0.1991861E+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 = 2307.90274152
-Hartree energ DENC = -18256.95983587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.33184929
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.02574821
eigenvalues EBANDS = -1504.87625739
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.89178182 eV
energy without entropy = 357.91753003 energy(sigma->0) = 357.90036455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.4608436E+03 (-0.4482836E+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 = 2307.90274152
-Hartree energ DENC = -18256.95983587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.33184929
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00257685
eigenvalues EBANDS = -1965.74817506
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.95181079 eV
energy without entropy = -102.95438763 energy(sigma->0) = -102.95266974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4254432E+02 (-0.4191063E+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 = 2307.90274152
-Hartree energ DENC = -18256.95983587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.33184929
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.05702826
eigenvalues EBANDS = -2008.34694735
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.49613167 eV
energy without entropy = -145.55315993 energy(sigma->0) = -145.51514109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1606571E+01 (-0.1598807E+01)
number of electron 165.9999974 magnetization
augmentation part 56.4029360 magnetization
Broyden mixing:
rms(total) = 0.28621E+01 rms(broyden)= 0.28596E+01
rms(prec ) = 0.31862E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18256.95983587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.33184929
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.05303253
eigenvalues EBANDS = -2009.94952294
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.10270299 eV
energy without entropy = -147.15573552 energy(sigma->0) = -147.12038050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2319551E+02 (-0.8779662E+01)
number of electron 165.9999946 magnetization
augmentation part 53.4386900 magnetization
Broyden mixing:
rms(total) = 0.11132E+01 rms(broyden)= 0.11106E+01
rms(prec ) = 0.11557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18437.74462135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.22225746
PAW double counting = 16070.01247748 -16300.73206397
entropy T*S EENTRO = 0.01926199
eigenvalues EBANDS = -1835.91076800
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.90719768 eV
energy without entropy = -123.92645967 energy(sigma->0) = -123.91361835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1429586E+00 (-0.1111850E+01)
number of electron 165.9999953 magnetization
augmentation part 53.5685616 magnetization
Broyden mixing:
rms(total) = 0.68337E+00 rms(broyden)= 0.68326E+00
rms(prec ) = 0.71289E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3224
1.0965 1.5484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18433.54050129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.50054256
PAW double counting = 17482.74993700 -17717.54118466
entropy T*S EENTRO = 0.02101201
eigenvalues EBANDS = -1835.46622058
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.05015625 eV
energy without entropy = -124.07116826 energy(sigma->0) = -124.05716025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.2396893E+00 (-0.1573454E+00)
number of electron 165.9999953 magnetization
augmentation part 53.6763408 magnetization
Broyden mixing:
rms(total) = 0.20820E+00 rms(broyden)= 0.20807E+00
rms(prec ) = 0.23286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3794
2.2669 0.9357 0.9357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18431.93904264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.83712328
PAW double counting = 18853.62543032 -19094.42673437
entropy T*S EENTRO = 0.00882423
eigenvalues EBANDS = -1830.14232644
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.81046690 eV
energy without entropy = -123.81929113 energy(sigma->0) = -123.81340831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.6293674E-01 (-0.2441944E-01)
number of electron 165.9999954 magnetization
augmentation part 53.5925344 magnetization
Broyden mixing:
rms(total) = 0.58304E-01 rms(broyden)= 0.58247E-01
rms(prec ) = 0.72231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.3808 0.9362 0.9362 0.8143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18443.53166795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.41480401
PAW double counting = 19457.18220642 -19699.87222815
entropy T*S EENTRO = 0.01365480
eigenvalues EBANDS = -1817.18055800
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74753016 eV
energy without entropy = -123.76118495 energy(sigma->0) = -123.75208176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.2287985E-02 (-0.5988727E-02)
number of electron 165.9999954 magnetization
augmentation part 53.5698216 magnetization
Broyden mixing:
rms(total) = 0.32704E-01 rms(broyden)= 0.32685E-01
rms(prec ) = 0.42110E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.3509 1.4100 0.8788 0.8788 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18448.93787159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.54414758
PAW double counting = 19526.79375774 -19769.94330843
entropy T*S EENTRO = 0.01734508
eigenvalues EBANDS = -1811.44557127
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74524217 eV
energy without entropy = -123.76258726 energy(sigma->0) = -123.75102387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.9615212E-03 (-0.2172972E-02)
number of electron 165.9999954 magnetization
augmentation part 53.5529109 magnetization
Broyden mixing:
rms(total) = 0.24095E-01 rms(broyden)= 0.24080E-01
rms(prec ) = 0.31188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
2.3596 2.3596 0.8880 0.8880 0.8354 0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18453.88069419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.62621418
PAW double counting = 19513.72198076 -19757.19459377
entropy T*S EENTRO = 0.01827355
eigenvalues EBANDS = -1806.26364293
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74620370 eV
energy without entropy = -123.76447724 energy(sigma->0) = -123.75229488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.2116617E-03 (-0.5100339E-03)
number of electron 165.9999954 magnetization
augmentation part 53.5517737 magnetization
Broyden mixing:
rms(total) = 0.12529E-01 rms(broyden)= 0.12513E-01
rms(prec ) = 0.17725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
2.5118 2.5118 0.9464 0.9464 0.8962 0.7691 0.7691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18457.74722258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.63388174
PAW double counting = 19502.97588443 -19746.73817227
entropy T*S EENTRO = 0.01553747
eigenvalues EBANDS = -1802.11215954
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74599203 eV
energy without entropy = -123.76152950 energy(sigma->0) = -123.75117119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5342129E-03 (-0.2827811E-03)
number of electron 165.9999954 magnetization
augmentation part 53.5568389 magnetization
Broyden mixing:
rms(total) = 0.73432E-02 rms(broyden)= 0.73374E-02
rms(prec ) = 0.11304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3073
2.4945 2.4945 1.0295 1.0295 0.9518 0.9518 0.7534 0.7534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18459.74254166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.62234971
PAW double counting = 19494.02069271 -19737.81999438
entropy T*S EENTRO = 0.01636341
eigenvalues EBANDS = -1800.06965474
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74652625 eV
energy without entropy = -123.76288965 energy(sigma->0) = -123.75198072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.6647280E-03 (-0.6379444E-04)
number of electron 165.9999954 magnetization
augmentation part 53.5591303 magnetization
Broyden mixing:
rms(total) = 0.43237E-02 rms(broyden)= 0.43184E-02
rms(prec ) = 0.74448E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4193
2.7897 2.4628 2.4628 0.9497 0.9497 0.7741 0.7741 0.8055 0.8055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18461.35843775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.62303617
PAW double counting = 19492.06168056 -19735.82612957
entropy T*S EENTRO = 0.01561624
eigenvalues EBANDS = -1798.48921533
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74719097 eV
energy without entropy = -123.76280722 energy(sigma->0) = -123.75239639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.9572894E-03 (-0.4692106E-04)
number of electron 165.9999954 magnetization
augmentation part 53.5586650 magnetization
Broyden mixing:
rms(total) = 0.33164E-02 rms(broyden)= 0.33148E-02
rms(prec ) = 0.45809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
3.3237 2.4496 2.0664 0.9635 0.9635 0.9734 0.9030 0.9030 0.7280 0.7280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18463.90701488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.64115826
PAW double counting = 19488.17364657 -19731.85129692
entropy T*S EENTRO = 0.01551373
eigenvalues EBANDS = -1796.04641374
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74814826 eV
energy without entropy = -123.76366199 energy(sigma->0) = -123.75331951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2988505E-03 (-0.9331271E-05)
number of electron 165.9999954 magnetization
augmentation part 53.5578158 magnetization
Broyden mixing:
rms(total) = 0.18476E-02 rms(broyden)= 0.18465E-02
rms(prec ) = 0.29005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
4.0444 2.4574 2.2125 1.3217 1.0596 1.0596 0.7531 0.7531 0.8197 0.8354
0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18464.76863671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.64845849
PAW double counting = 19486.82533236 -19730.50790287
entropy T*S EENTRO = 0.01537705
eigenvalues EBANDS = -1795.18733414
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74844711 eV
energy without entropy = -123.76382417 energy(sigma->0) = -123.75357280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2953889E-03 (-0.3673400E-05)
number of electron 165.9999954 magnetization
augmentation part 53.5584442 magnetization
Broyden mixing:
rms(total) = 0.11230E-02 rms(broyden)= 0.11212E-02
rms(prec ) = 0.15306E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5340
4.5342 2.5365 2.5365 1.8970 1.0940 0.9517 0.9517 0.8647 0.8647 0.7493
0.7493 0.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18465.53458414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.65269831
PAW double counting = 19488.36480462 -19732.03334105
entropy T*S EENTRO = 0.01573432
eigenvalues EBANDS = -1794.44031327
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74874250 eV
energy without entropy = -123.76447682 energy(sigma->0) = -123.75398728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1365613E-03 (-0.3947353E-05)
number of electron 165.9999954 magnetization
augmentation part 53.5581217 magnetization
Broyden mixing:
rms(total) = 0.59442E-03 rms(broyden)= 0.59387E-03
rms(prec ) = 0.72407E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
5.2331 2.7757 2.5723 1.5859 1.5859 0.9892 0.9433 0.9433 0.7583 0.7583
0.8467 0.8467 0.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18466.07222361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.65740187
PAW double counting = 19490.17481498 -19733.83371626
entropy T*S EENTRO = 0.01573382
eigenvalues EBANDS = -1793.91714858
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74887906 eV
energy without entropy = -123.76461288 energy(sigma->0) = -123.75412367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2718544E-04 (-0.6194251E-06)
number of electron 165.9999954 magnetization
augmentation part 53.5581102 magnetization
Broyden mixing:
rms(total) = 0.27605E-03 rms(broyden)= 0.27571E-03
rms(prec ) = 0.33249E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6367
5.9033 2.8455 2.4771 2.1924 1.5232 1.2920 0.7554 0.7554 0.9171 0.9171
0.8912 0.8770 0.8770 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18466.19759950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.65727111
PAW double counting = 19490.50334140 -19734.15800464
entropy T*S EENTRO = 0.01572728
eigenvalues EBANDS = -1793.79590061
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74890625 eV
energy without entropy = -123.76463353 energy(sigma->0) = -123.75414868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5853897E-05 (-0.2365949E-06)
number of electron 165.9999954 magnetization
augmentation part 53.5581102 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2307.90274152
-Hartree energ DENC = -18466.25532939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.65706322
PAW double counting = 19490.37874397 -19734.03458614
entropy T*S EENTRO = 0.01568638
eigenvalues EBANDS = -1793.73674885
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.74891210 eV
energy without entropy = -123.76459848 energy(sigma->0) = -123.75414090
--------------------------------------------------------------------------------------------------------
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)
1-105.4522 2-105.2560 3-104.9113 4-105.3290 5-105.7384
6-105.5544 7 -73.6162 8 -72.7036 9 -72.7685 10 -72.7938
11 -72.6407 12 -73.7434 13 -73.8619 14 -73.4581 15 -72.9482
16 -73.8524 17 -74.1653 18 -73.4436 19 -74.0851 20 -37.5341
21 -38.3795 22 -36.3090 23 -37.7380
E-fermi : 0.9208 XC(G=0): -7.6295 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8080 2.00000
2 -20.6476 2.00000
3 -20.5546 2.00000
4 -20.5171 2.00000
5 -20.4756 2.00000
6 -20.3805 2.00000
7 -20.2666 2.00000
8 -20.1417 2.00000
9 -20.1292 2.00000
10 -20.1118 2.00000
11 -20.0666 2.00000
12 -20.0617 2.00000
13 -20.0323 2.00000
14 -20.0105 2.00000
15 -19.9634 2.00000
16 -19.9516 2.00000
17 -19.8355 2.00000
18 -19.8001 2.00000
19 -19.7806 2.00000
20 -19.7582 2.00000
21 -19.7427 2.00000
22 -19.7284 2.00000
23 -19.7273 2.00000
24 -19.6477 2.00000
25 -19.5860 2.00000
26 -19.5224 2.00000
27 -19.5135 2.00000
28 -19.3042 2.00000
29 -19.2675 2.00000
30 -19.2470 2.00000
31 -18.3259 2.00000
32 -17.4902 2.00000
33 -17.3516 2.00000
34 -16.7887 2.00000
35 -16.1587 2.00000
36 -16.0575 2.00000
37 -15.7818 2.00000
38 -15.5291 2.00000
39 -15.2524 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.769E+02 0.743E+02 -.103E+04 0.903E+02 -.872E+02 0.104E+04 -.134E+02 0.128E+02 -.154E+02 0.469E-03 -.538E-03 0.208E-02
-.409E+02 0.674E+02 0.490E+02 0.491E+02 -.766E+02 -.623E+02 -.823E+01 0.927E+01 0.131E+02 0.106E-03 0.329E-04 0.251E-02
0.483E+02 0.516E+02 -.493E+03 -.494E+02 -.534E+02 0.494E+03 0.106E+01 0.184E+01 -.301E+00 -.159E-03 -.119E-03 0.259E-02
-.408E+02 0.479E+02 0.446E+03 0.406E+02 -.506E+02 -.442E+03 0.200E+00 0.276E+01 -.420E+01 0.100E-04 -.163E-03 0.512E-03
0.607E+02 0.613E+02 0.105E+04 -.717E+02 -.723E+02 -.107E+04 0.110E+02 0.110E+02 0.188E+02 -.844E-03 -.857E-03 -.152E-02
0.698E+02 0.667E+02 -.619E+02 -.800E+02 -.764E+02 0.750E+02 0.102E+02 0.977E+01 -.130E+02 0.650E-04 -.252E-04 0.448E-04
0.520E+02 -.384E+02 0.438E+03 -.551E+02 0.377E+02 -.433E+03 0.305E+01 0.714E+00 -.470E+01 -.163E-03 -.454E-05 0.546E-03
-.392E+02 -.510E+02 0.560E+02 0.278E+02 0.475E+02 -.814E+02 0.113E+02 0.337E+01 0.250E+02 -.150E-03 -.218E-03 -.601E-04
-.555E+02 -.557E+02 0.103E+04 0.666E+02 0.670E+02 -.105E+04 -.112E+02 -.114E+02 0.178E+02 0.863E-03 0.884E-03 -.137E-02
-.113E+02 -.221E+02 -.141E+03 0.242E+02 0.410E+02 0.149E+03 -.141E+02 -.207E+02 -.362E+01 -.126E-03 0.461E-04 0.180E-02
-.307E+02 -.194E+02 0.249E+02 0.352E+02 0.209E+02 -.250E+02 -.447E+01 -.146E+01 -.846E+00 0.400E-04 -.252E-06 0.356E-03
-.386E+02 -.271E+02 -.706E+02 0.428E+02 0.300E+02 0.772E+02 -.406E+01 -.275E+01 -.656E+01 -.127E-03 -.102E-03 -.132E-03
0.263E+02 0.357E+02 -.246E+02 -.268E+02 -.363E+02 0.253E+02 0.192E+01 0.252E+01 -.303E+01 0.891E-04 0.103E-03 0.271E-03
-.844E+00 -.690E+01 0.333E+02 -.231E+01 0.571E+01 -.361E+02 0.385E+01 0.152E+01 0.216E+01 -.751E-04 -.414E-04 0.280E-03
-----------------------------------------------------------------------------------------------
-.130E+02 0.311E+01 -.108E+02 -.204E-13 0.178E-13 0.234E-12 0.130E+02 -.312E+01 0.108E+02 -.838E-03 -.637E-03 0.287E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99662 3.07441 6.73398 -0.499244 -0.012494 1.104575
3.02058 3.07229 9.80309 -0.024591 0.104882 0.133591
0.63924 0.72364 8.28250 -0.113319 -0.267959 0.086921
3.96019 4.16027 0.63386 -0.011674 0.022839 0.380963
1.55573 1.76938 17.70275 -0.008186 -0.017796 0.678483
1.40332 1.58081 2.54212 -0.006864 -0.164772 -2.038136
3.97734 4.03133 8.27229 -0.187362 -0.161762 -0.111177
1.57366 4.45886 6.54794 0.174327 -0.005536 -0.043828
1.66268 4.47504 10.00120 -0.083883 -0.008042 0.111893
4.41056 1.71256 10.03716 0.023233 -0.062768 0.067084
4.40133 1.65875 6.63910 -0.024858 0.053916 -0.207287
2.06682 2.11773 8.25756 -0.027997 -0.015453 0.268579
2.42404 0.74510 0.86388 -0.003300 0.028345 0.054588
0.18717 0.38974 17.35100 -0.016938 -0.018754 -0.133653
4.73177 0.19797 2.42166 -0.017926 -0.008777 0.116002
0.53178 2.61330 0.88168 0.016971 0.017820 -0.004243
2.84105 3.09962 2.31895 -0.097223 -0.065453 -0.325425
2.93204 3.14546 17.41815 -0.050772 -0.059478 -0.153636
1.63297 1.90757 4.42598 -1.246012 -1.772433 3.851107
4.04289 3.44369 5.05845 -0.018902 0.068702 -0.952662
3.31309 3.40813 3.11112 0.115881 0.127633 0.020737
1.11661 1.22590 5.19171 1.418519 1.894092 -2.291497
3.33344 3.18810 4.80092 0.690120 0.323247 -0.612981
-----------------------------------------------------------------------------------
total drift: 0.023316 -0.015912 0.054641
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -123.7489121040 eV
energy without entropy= -123.7645984793 energy(sigma->0) = -123.75414090
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.853 0.891 10.149 11.892
2 0.893 0.887 10.110 11.890
3 0.776 0.810 10.153 11.739
4 0.780 0.816 10.152 11.748
5 0.879 0.892 10.113 11.884
6 0.820 0.876 10.163 11.859
7 1.258 2.878 0.004 4.140
8 1.271 2.771 0.003 4.045
9 1.278 2.752 0.003 4.033
10 1.279 2.751 0.003 4.033
11 1.267 2.792 0.003 4.062
12 1.259 2.883 0.004 4.146
13 1.260 2.856 0.003 4.119
14 1.277 2.759 0.003 4.040
15 1.268 2.800 0.003 4.071
16 1.260 2.855 0.003 4.118
17 1.251 2.903 0.008 4.162
18 1.275 2.765 0.003 4.043
19 1.259 2.828 0.005 4.092
20 0.147 0.001 0.000 0.149
21 0.155 0.006 0.000 0.161
22 0.108 0.003 0.000 0.111
23 0.151 0.002 0.000 0.152
--------------------------------------------------
tot 22.02 41.78 60.89 124.69
total amount of memory used by VASP MPI-rank0 87191. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3240. 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): 77.420
User time (sec): 62.480
System time (sec): 14.940
Elapsed time (sec): 77.580
Maximum memory used (kb): 551988.
Average memory used (kb): N/A
Minor page faults: 198714
Major page faults: 0
Voluntary context switches: 1049