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 19:16:38
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 0.717 0.700 0.368- 20 1.71 8 1.98 7 2.06 11 2.12 12 2.13 2 3.15
2 0.720 0.659 0.539- 10 1.97 9 1.97 7 2.02 12 2.03 1 3.15
3 0.235 0.155 0.466- 12 2.04 7 2.04 8 2.08 9 2.16 10 2.19 11 2.21
4 0.816 0.871 0.025- 13 2.04 16 2.04 15 2.09 14 2.14 18 2.16 17 2.26
5 0.310 0.362 0.953- 18 1.96 14 1.98 16 2.04 13 2.04 6 3.14
6 0.272 0.334 0.124- 15 1.97 19 2.00 16 2.07 13 2.09 17 2.12 5 3.14
7 0.915 0.870 0.458- 2 2.02 3 2.04 1 2.06
8 0.401 0.972 0.373- 1 1.98 3 2.08
9 0.433 0.951 0.558- 2 1.97 3 2.16
10 0.014 0.371 0.554- 2 1.97 3 2.19
11 0.006 0.359 0.375- 22 1.00 1 2.12 3 2.21
12 0.520 0.473 0.454- 2 2.03 3 2.04 1 2.13
13 0.492 0.149 0.037- 5 2.04 4 2.04 6 2.09
14 0.018 0.073 0.934- 5 1.98 4 2.14
15 0.985 0.034 0.121- 6 1.97 4 2.09
16 0.096 0.547 0.036- 5 2.04 4 2.04 6 2.07
17 0.594 0.643 0.117- 21 0.96 6 2.12 4 2.26
18 0.599 0.654 0.938- 5 1.96 4 2.16
19 0.271 0.398 0.232- 23 0.98 6 2.00
20 0.779 0.708 0.276- 1 1.71
21 0.686 0.714 0.159- 17 0.96
22 0.116 0.317 0.330- 11 1.00
23 0.405 0.551 0.242- 19 0.98
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)
0.717415600 0.700442520 0.367911710
0.719696780 0.658624910 0.539286420
0.235453240 0.154946400 0.465945220
0.816271780 0.870819890 0.025020690
0.310488510 0.361775480 0.953119630
0.272301820 0.333932180 0.123834690
0.915020580 0.869746000 0.457855790
0.401354070 0.971728830 0.372614280
0.433318090 0.950742420 0.558094110
0.013634310 0.371499210 0.554463990
0.005764830 0.358548350 0.375125750
0.520145820 0.473320830 0.453715040
0.492248400 0.149323060 0.037273990
0.018410530 0.072652250 0.934436730
0.984807050 0.034412250 0.121425200
0.096309640 0.547393350 0.036418300
0.593626780 0.642679070 0.116510930
0.599169160 0.653571900 0.938002160
0.271353230 0.398017670 0.231639540
0.779329940 0.707658060 0.276324330
0.685764660 0.713902100 0.159325890
0.115835380 0.316596860 0.330071820
0.404978950 0.550971910 0.241867580
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)
0.71741560 0.70044252 0.36791171
0.71969678 0.65862491 0.53928642
0.23545324 0.15494640 0.46594522
0.81627178 0.87081989 0.02502069
0.31048851 0.36177548 0.95311963
0.27230182 0.33393218 0.12383469
0.91502058 0.86974600 0.45785579
0.40135407 0.97172883 0.37261428
0.43331809 0.95074242 0.55809411
0.01363431 0.37149921 0.55446399
0.00576483 0.35854835 0.37512575
0.52014582 0.47332083 0.45371504
0.49224840 0.14932306 0.03727399
0.01841053 0.07265225 0.93443673
0.98480705 0.03441225 0.12142520
0.09630964 0.54739335 0.03641830
0.59362678 0.64267907 0.11651093
0.59916916 0.65357190 0.93800216
0.27135323 0.39801767 0.23163954
0.77932994 0.70765806 0.27632433
0.68576466 0.71390210 0.15932589
0.11583538 0.31659686 0.33007182
0.40497895 0.55097191 0.24186758
position of ions in cartesian coordinates (Angst):
3.39859140 3.31818534 6.75955355
3.40939796 3.12008403 9.90817997
1.11540557 0.73402293 8.56069970
3.86689982 4.12530894 0.45969913
1.47086790 1.71382813 17.51143821
1.28996724 1.58192690 2.27518504
4.33469954 4.12022163 8.41207454
1.90132260 4.60334183 6.84595274
2.05274479 4.50392354 10.25372914
0.06458941 1.75989206 10.18703382
0.02730956 1.69854034 6.89209537
2.46407119 2.24224857 8.33599754
2.33191358 0.70738365 0.68482607
0.08721565 0.34417332 17.16818178
4.66529689 0.16302012 2.23091606
0.45624477 2.59315010 0.66910469
2.81217034 3.04454428 2.14062735
2.83842609 3.09614655 17.23368857
1.28547352 1.88551717 4.25585767
3.69189634 3.35236730 5.07684060
3.24865235 3.38194700 2.92725634
0.54874347 1.49980481 6.06433033
1.91849463 2.61010270 4.44377500
--------------------------------------------------------------------------------------------------------
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 87197. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3246. 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 1361
Maximum index for augmentation-charges 2728 (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 : 1040
total energy-change (2. order) : 0.2451981E+04 (-0.6421813E+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 = 302.56637068
-Hartree energ DENC = -16240.06387326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.79130475
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00341059
eigenvalues EBANDS = 577.17190433
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2451.98132840 eV
energy without entropy = 2451.98473899 energy(sigma->0) = 2451.98246526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2086756E+04 (-0.2013344E+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 = 302.56637068
-Hartree energ DENC = -16240.06387326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.79130475
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01465769
eigenvalues EBANDS = -1509.60213131
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.22536104 eV
energy without entropy = 365.21070335 energy(sigma->0) = 365.22047514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.4689918E+03 (-0.4566575E+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 = 302.56637068
-Hartree energ DENC = -16240.06387326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.79130475
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00944258
eigenvalues EBANDS = -1978.58869018
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.76641295 eV
energy without entropy = -103.77585553 energy(sigma->0) = -103.76956048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4390983E+02 (-0.4316471E+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 = 302.56637068
-Hartree energ DENC = -16240.06387326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.79130475
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00804802
eigenvalues EBANDS = -2022.49712181
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.67623913 eV
energy without entropy = -147.68428715 energy(sigma->0) = -147.67892180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1678756E+01 (-0.1669780E+01)
number of electron 165.9999860 magnetization
augmentation part 56.3641862 magnetization
Broyden mixing:
rms(total) = 0.28540E+01 rms(broyden)= 0.28513E+01
rms(prec ) = 0.31751E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16240.06387326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.79130475
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00809279
eigenvalues EBANDS = -2024.17592297
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.35499553 eV
energy without entropy = -149.36308832 energy(sigma->0) = -149.35769313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2330343E+02 (-0.8597708E+01)
number of electron 165.9999877 magnetization
augmentation part 53.5594049 magnetization
Broyden mixing:
rms(total) = 0.11069E+01 rms(broyden)= 0.11044E+01
rms(prec ) = 0.11496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16422.85473439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.76175606
PAW double counting = 16096.65783101 -16328.36710076
entropy T*S EENTRO = 0.02070150
eigenvalues EBANDS = -1847.15990336
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.05156206 eV
energy without entropy = -126.07226356 energy(sigma->0) = -126.05846256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1946490E+00 (-0.1110525E+01)
number of electron 165.9999876 magnetization
augmentation part 53.6299436 magnetization
Broyden mixing:
rms(total) = 0.67693E+00 rms(broyden)= 0.67681E+00
rms(prec ) = 0.70668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2889
1.1645 1.4133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16425.15032725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.27295248
PAW double counting = 17582.50737872 -17818.01263994
entropy T*S EENTRO = 0.01661115
eigenvalues EBANDS = -1840.77007408
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.24621106 eV
energy without entropy = -126.26282221 energy(sigma->0) = -126.25174811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.2377586E+00 (-0.1409843E+00)
number of electron 165.9999876 magnetization
augmentation part 53.7076979 magnetization
Broyden mixing:
rms(total) = 0.22979E+00 rms(broyden)= 0.22969E+00
rms(prec ) = 0.25480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
2.2368 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16421.42778366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.74152802
PAW double counting = 18881.29915352 -19122.64481164
entropy T*S EENTRO = 0.01483538
eigenvalues EBANDS = -1837.88126194
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.00845246 eV
energy without entropy = -126.02328783 energy(sigma->0) = -126.01339758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.6159315E-01 (-0.2799163E-01)
number of electron 165.9999877 magnetization
augmentation part 53.6297122 magnetization
Broyden mixing:
rms(total) = 0.83359E-01 rms(broyden)= 0.83076E-01
rms(prec ) = 0.10375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2256
2.3343 0.9439 0.9439 0.6803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16435.04429537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.23688609
PAW double counting = 19548.84453221 -19792.35469469
entropy T*S EENTRO = 0.00458133
eigenvalues EBANDS = -1822.52375674
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94685931 eV
energy without entropy = -125.95144063 energy(sigma->0) = -125.94838642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.6771286E-03 (-0.1283031E-01)
number of electron 165.9999876 magnetization
augmentation part 53.6384891 magnetization
Broyden mixing:
rms(total) = 0.54904E-01 rms(broyden)= 0.54616E-01
rms(prec ) = 0.68802E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.3767 1.0254 1.0254 0.9703 0.4502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16438.09143569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.36694642
PAW double counting = 19607.83780408 -19851.73631139
entropy T*S EENTRO = 0.02454202
eigenvalues EBANDS = -1819.23761549
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94618218 eV
energy without entropy = -125.97072420 energy(sigma->0) = -125.95436285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.2076638E-02 (-0.3714716E-02)
number of electron 165.9999876 magnetization
augmentation part 53.6093937 magnetization
Broyden mixing:
rms(total) = 0.27726E-01 rms(broyden)= 0.27647E-01
rms(prec ) = 0.34134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.3254 1.8738 0.9327 0.8934 0.8934 0.4402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16442.76915375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.48148670
PAW double counting = 19624.39171464 -19868.52107828
entropy T*S EENTRO = 0.01826306
eigenvalues EBANDS = -1814.43522579
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94410554 eV
energy without entropy = -125.96236860 energy(sigma->0) = -125.95019323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1578371E-02 (-0.1107631E-02)
number of electron 165.9999876 magnetization
augmentation part 53.6002764 magnetization
Broyden mixing:
rms(total) = 0.19502E-01 rms(broyden)= 0.19472E-01
rms(prec ) = 0.25093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2374
2.4158 2.4158 0.9494 0.9494 0.7462 0.7462 0.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16446.32762236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.52002495
PAW double counting = 19603.56127445 -19847.92765880
entropy T*S EENTRO = 0.01680304
eigenvalues EBANDS = -1810.67839308
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94568391 eV
energy without entropy = -125.96248695 energy(sigma->0) = -125.95128493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.4223636E-03 (-0.3855979E-03)
number of electron 165.9999876 magnetization
augmentation part 53.6097522 magnetization
Broyden mixing:
rms(total) = 0.90406E-02 rms(broyden)= 0.90173E-02
rms(prec ) = 0.13290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2082
2.5063 2.5063 0.9861 0.9861 0.9068 0.6700 0.6700 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16448.33426756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.50205001
PAW double counting = 19591.67630281 -19836.18519641
entropy T*S EENTRO = 0.01812682
eigenvalues EBANDS = -1808.51300982
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94610628 eV
energy without entropy = -125.96423309 energy(sigma->0) = -125.95214855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5141898E-03 (-0.9104052E-04)
number of electron 165.9999876 magnetization
augmentation part 53.6107087 magnetization
Broyden mixing:
rms(total) = 0.63589E-02 rms(broyden)= 0.63528E-02
rms(prec ) = 0.99037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2269
2.4980 2.3912 1.5739 0.9754 0.9754 0.8045 0.8045 0.4329 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16449.77927131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.50719343
PAW double counting = 19589.51929203 -19834.04125886
entropy T*S EENTRO = 0.01723824
eigenvalues EBANDS = -1807.05970187
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94662046 eV
energy without entropy = -125.96385870 energy(sigma->0) = -125.95236654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.8504317E-03 (-0.6969630E-04)
number of electron 165.9999876 magnetization
augmentation part 53.6114319 magnetization
Broyden mixing:
rms(total) = 0.34882E-02 rms(broyden)= 0.34751E-02
rms(prec ) = 0.56844E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
3.0014 2.3770 1.8734 0.9487 0.9487 0.8956 0.8956 0.8321 0.4323 0.6122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16451.69867180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.52227075
PAW double counting = 19586.80366072 -19831.25291701
entropy T*S EENTRO = 0.01724830
eigenvalues EBANDS = -1805.22894973
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94747090 eV
energy without entropy = -125.96471920 energy(sigma->0) = -125.95322033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.6264681E-03 (-0.2488194E-04)
number of electron 165.9999876 magnetization
augmentation part 53.6116857 magnetization
Broyden mixing:
rms(total) = 0.23810E-02 rms(broyden)= 0.23783E-02
rms(prec ) = 0.34934E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3429
3.5797 2.4635 1.9378 1.3175 1.0098 1.0098 0.8549 0.8549 0.4320 0.6558
0.6558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16453.31167924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.53521439
PAW double counting = 19582.98998661 -19827.40968530
entropy T*S EENTRO = 0.01757675
eigenvalues EBANDS = -1803.65939845
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94809736 eV
energy without entropy = -125.96567411 energy(sigma->0) = -125.95395628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3500614E-03 (-0.1152881E-04)
number of electron 165.9999876 magnetization
augmentation part 53.6117058 magnetization
Broyden mixing:
rms(total) = 0.15295E-02 rms(broyden)= 0.15268E-02
rms(prec ) = 0.19743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3948
4.1148 2.3695 2.2263 1.6374 0.9844 0.9844 0.8923 0.8923 0.7924 0.7924
0.4319 0.6190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16454.27256219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.54107591
PAW double counting = 19582.23072247 -19826.63092139
entropy T*S EENTRO = 0.01743085
eigenvalues EBANDS = -1802.72408095
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94844743 eV
energy without entropy = -125.96587828 energy(sigma->0) = -125.95425771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1216016E-03 (-0.3346865E-05)
number of electron 165.9999876 magnetization
augmentation part 53.6114762 magnetization
Broyden mixing:
rms(total) = 0.66737E-03 rms(broyden)= 0.66657E-03
rms(prec ) = 0.87559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
4.9831 2.6350 2.6350 1.4943 1.4943 0.9325 0.9325 0.9032 0.9032 0.8168
0.8017 0.4320 0.6180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16454.74237692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.54580549
PAW double counting = 19583.97796927 -19828.36471315
entropy T*S EENTRO = 0.01743974
eigenvalues EBANDS = -1802.27258133
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94856903 eV
energy without entropy = -125.96600876 energy(sigma->0) = -125.95438227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.4294370E-04 (-0.1488293E-05)
number of electron 165.9999876 magnetization
augmentation part 53.6114543 magnetization
Broyden mixing:
rms(total) = 0.44627E-03 rms(broyden)= 0.44568E-03
rms(prec ) = 0.50705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5193
5.5095 2.8191 2.4689 1.8457 1.3018 0.9508 0.9508 0.9893 0.9893 0.8271
0.8271 0.4320 0.7378 0.6208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16454.98734323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.54673913
PAW double counting = 19585.34749649 -19829.72776167
entropy T*S EENTRO = 0.01745843
eigenvalues EBANDS = -1802.03508899
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94861197 eV
energy without entropy = -125.96607040 energy(sigma->0) = -125.95443145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4177080E-05 (-0.2033142E-06)
number of electron 165.9999876 magnetization
augmentation part 53.6114543 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 302.56637068
-Hartree energ DENC = -16455.02503905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.54613048
PAW double counting = 19585.23001493 -19829.61214264
entropy T*S EENTRO = 0.01744915
eigenvalues EBANDS = -1801.99491689
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.94861615 eV
energy without entropy = -125.96606530 energy(sigma->0) = -125.95443253
--------------------------------------------------------------------------------------------------------
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)
1-104.9647 2-105.1410 3-104.7225 4-105.5060 5-105.9092
6-105.6698 7 -73.4603 8 -72.2223 9 -72.8737 10 -72.7899
11 -73.4936 12 -73.3561 13 -74.1547 14 -73.6128 15 -73.0385
16 -74.1791 17 -74.3618 18 -73.5710 19 -74.1302 20 -34.9455
21 -38.5849 22 -37.0681 23 -38.2328
E-fermi : 0.8737 XC(G=0): -7.6587 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0098 2.00000
2 -20.8813 2.00000
3 -20.6293 2.00000
4 -20.5002 2.00000
5 -20.4028 2.00000
6 -20.2885 2.00000
7 -20.2792 2.00000
8 -20.2474 2.00000
9 -20.2381 2.00000
10 -20.2014 2.00000
11 -20.1814 2.00000
12 -20.1271 2.00000
13 -20.0763 2.00000
14 -19.9563 2.00000
15 -19.9151 2.00000
16 -19.9073 2.00000
17 -19.8306 2.00000
18 -19.8257 2.00000
19 -19.7160 2.00000
20 -19.5797 2.00000
21 -19.5224 2.00000
22 -19.5114 2.00000
23 -19.4456 2.00000
24 -19.4359 2.00000
25 -19.4107 2.00000
26 -19.3580 2.00000
27 -19.2205 2.00000
28 -19.1287 2.00000
29 -19.1197 2.00000
30 -19.0524 2.00000
31 -18.6209 2.00000
32 -17.8219 2.00000
33 -17.6445 2.00000
34 -17.3884 2.00000
35 -16.6108 2.00000
36 -16.4436 2.00000
37 -15.9219 2.00000
38 -15.6936 2.00000
39 -15.6924 2.00000
40 -15.1532 2.00000
41 -15.0518 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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-.792E+00 0.385E+02 0.525E+02 -.130E+02 -.392E+02 -.323E+02 0.140E+02 0.533E+00 -.204E+02 -.642E-03 0.606E-03 0.329E-02
0.488E+02 0.465E+02 -.345E+03 -.513E+02 -.471E+02 0.339E+03 0.250E+01 0.573E+00 0.514E+01 0.176E-03 0.126E-04 0.198E-02
-.484E+02 0.556E+02 0.365E+03 0.490E+02 -.591E+02 -.361E+03 -.540E+00 0.347E+01 -.379E+01 -.126E-03 -.175E-03 -.153E-02
0.620E+02 0.611E+02 0.974E+03 -.730E+02 -.720E+02 -.993E+03 0.111E+02 0.110E+02 0.190E+02 -.180E-03 -.219E-03 -.180E-02
0.697E+02 0.717E+02 -.151E+03 -.797E+02 -.823E+02 0.165E+03 0.988E+01 0.105E+02 -.148E+02 0.202E-03 0.365E-04 -.289E-02
0.544E+02 -.494E+02 0.381E+03 -.580E+02 0.506E+02 -.379E+03 0.359E+01 -.111E+01 -.261E+01 -.137E-03 -.838E-04 -.153E-02
-.383E+02 -.403E+02 -.452E+02 0.281E+02 0.338E+02 0.201E+02 0.967E+01 0.611E+01 0.242E+02 0.463E-03 0.255E-03 -.219E-02
-.583E+02 -.590E+02 0.952E+03 0.696E+02 0.706E+02 -.970E+03 -.113E+02 -.115E+02 0.177E+02 0.179E-03 0.228E-03 -.162E-02
0.296E+02 0.174E+02 -.187E+03 -.536E+02 -.417E+02 0.201E+03 0.239E+02 0.243E+02 -.144E+02 -.510E-03 0.606E-04 -.220E-03
-.104E+02 -.783E+01 0.559E+02 0.109E+02 0.794E+01 -.583E+02 -.561E+00 -.825E-01 0.206E+01 0.268E-04 -.900E-04 0.184E-03
-.353E+02 -.291E+02 -.894E+02 0.398E+02 0.326E+02 0.971E+02 -.402E+01 -.314E+01 -.696E+01 0.298E-03 0.177E-03 0.293E-04
-.306E+02 0.176E+02 0.748E+02 0.343E+02 -.190E+02 -.807E+02 -.395E+01 0.163E+01 0.625E+01 -.903E-04 0.140E-03 0.499E-03
-.474E+02 -.598E+02 -.266E+02 0.524E+02 0.657E+02 0.283E+02 -.506E+01 -.587E+01 -.172E+01 -.190E-03 -.197E-03 -.152E-05
-----------------------------------------------------------------------------------------------
-.607E+02 -.246E+02 0.437E+01 -.924E-13 0.711E-13 -.483E-12 0.607E+02 0.246E+02 -.432E+01 -.868E-03 -.161E-02 0.521E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.39859 3.31819 6.75955 0.194700 -0.083045 0.616364
3.40940 3.12008 9.90818 0.075621 -0.116324 -0.128235
1.11541 0.73402 8.56070 -0.039838 -0.070113 -0.090436
3.86690 4.12531 0.45970 0.029472 0.034536 0.244005
1.47087 1.71383 17.51144 -0.020751 -0.016281 0.090768
1.28997 1.58193 2.27519 0.122904 0.125274 0.255866
4.33470 4.12022 8.41207 0.101844 0.074614 -0.099130
1.90132 4.60334 6.84595 -0.189350 0.103648 0.082329
2.05274 4.50392 10.25373 -0.020915 0.039387 0.063902
0.06459 1.75989 10.18703 0.114306 -0.072231 0.038626
0.02731 1.69854 6.89210 0.122141 -0.090629 -0.308724
2.46407 2.24225 8.33600 0.017111 -0.013604 -0.003364
2.33191 0.70738 0.68483 0.070688 -0.022089 -0.113996
0.08722 0.34417 17.16818 0.007897 0.011746 -0.051617
4.66530 0.16302 2.23092 -0.122567 -0.114793 -0.118370
0.45624 2.59315 0.66910 -0.014069 0.081388 -0.118736
2.81217 3.04454 2.14063 -0.448913 -0.348782 -0.886596
2.83843 3.09615 17.23369 0.042113 0.033667 -0.043889
1.28547 1.88552 4.25586 -0.061638 -0.074534 -0.110781
3.69190 3.35237 5.07684 -0.068813 0.035241 -0.375107
3.24865 3.38195 2.92726 0.454978 0.352341 0.770869
0.54874 1.49980 6.06433 -0.273545 0.157694 0.314908
1.91849 2.61010 4.44377 -0.093376 -0.027113 -0.028654
-----------------------------------------------------------------------------------
total drift: 0.018071 0.000273 0.051710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -125.9486161484 eV
energy without entropy= -125.9660652952 energy(sigma->0) = -125.95443253
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.914 10.121 11.895
2 0.882 0.904 10.120 11.906
3 0.778 0.820 10.158 11.756
4 0.780 0.819 10.156 11.755
5 0.883 0.893 10.116 11.892
6 0.817 0.876 10.164 11.858
7 1.258 2.875 0.004 4.136
8 1.268 2.807 0.003 4.079
9 1.277 2.758 0.004 4.039
10 1.275 2.759 0.003 4.037
11 1.250 2.897 0.007 4.155
12 1.260 2.860 0.003 4.123
13 1.260 2.865 0.003 4.128
14 1.278 2.758 0.004 4.039
15 1.268 2.803 0.003 4.074
16 1.259 2.870 0.003 4.132
17 1.250 2.913 0.008 4.171
18 1.276 2.762 0.003 4.041
19 1.263 2.862 0.009 4.134
20 0.138 0.000 0.000 0.139
21 0.157 0.006 0.000 0.163
22 0.143 0.005 0.000 0.149
23 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 22.03 42.03 60.90 124.96
total amount of memory used by VASP MPI-rank0 87197. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3246. 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): 77.019
User time (sec): 62.341
System time (sec): 14.679
Elapsed time (sec): 77.733
Maximum memory used (kb): 551212.
Average memory used (kb): N/A
Minor page faults: 194001
Major page faults: 0
Voluntary context switches: 1147