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 2023.05.24 00:08:34
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 0.610 0.647 0.347- 8 1.95 20 2.03 11 2.05 7 2.14 12 2.25 19 2.29 2 3.20
2 0.645 0.583 0.520- 10 1.95 9 1.98 7 2.01 12 2.02 1 3.20
3 0.157 0.072 0.453- 12 2.01 7 2.02 8 2.03 9 2.11 10 2.15 11 2.47
4 0.873 0.909 0.042- 16 2.03 13 2.04 15 2.10 14 2.12 17 2.19 18 2.20
5 0.360 0.401 0.973- 18 1.96 14 1.98 16 2.04 13 2.04 6 3.15
6 0.330 0.363 0.144- 19 1.95 15 1.97 13 2.10 16 2.10 17 2.14 5 3.15
7 0.815 0.823 0.440- 2 2.01 3 2.02 1 2.14
8 0.293 0.906 0.357- 1 1.95 3 2.03
9 0.351 0.869 0.542- 2 1.98 3 2.11
10 0.937 0.300 0.536- 2 1.95 3 2.15
11 0.884 0.315 0.357- 22 0.96 1 2.05 3 2.47
12 0.425 0.397 0.439- 3 2.01 2 2.02 1 2.25
13 0.547 0.185 0.056- 4 2.04 5 2.04 6 2.10
14 0.074 0.107 0.952- 5 1.98 4 2.12
15 0.031 0.074 0.140- 6 1.97 4 2.10
16 0.141 0.579 0.057- 4 2.03 5 2.04 6 2.10
17 0.636 0.690 0.128- 21 0.99 6 2.14 4 2.19
18 0.650 0.686 0.954- 5 1.96 4 2.20
19 0.446 0.425 0.244- 23 1.04 6 1.95 1 2.29
20 0.828 0.811 0.261- 1 2.03
21 0.722 0.790 0.170- 17 0.99
22 0.024 0.385 0.323- 11 0.96
23 0.628 0.543 0.235- 19 1.04
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)
0.609938920 0.647248570 0.346720140
0.644692190 0.583095400 0.519626480
0.156808590 0.071805160 0.452658480
0.872564000 0.909368270 0.042248820
0.359908720 0.401242060 0.972940120
0.329851690 0.363460080 0.143938320
0.814633170 0.822776220 0.440495170
0.292591080 0.906386010 0.357026740
0.351078060 0.868786770 0.541515570
0.936761230 0.300109140 0.536000810
0.883690180 0.315423530 0.356726050
0.424511090 0.396674170 0.439023490
0.546950840 0.185071690 0.055873980
0.073690880 0.107338810 0.952491150
0.030761690 0.074438780 0.140346810
0.140614540 0.579025170 0.056642340
0.636299540 0.690399520 0.127843700
0.649865810 0.686448120 0.954122880
0.446210840 0.424669530 0.244432280
0.827614230 0.811323420 0.261454750
0.721626650 0.789697700 0.169633330
0.023588280 0.385499100 0.323389390
0.628446950 0.543018280 0.235133070
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)
0.60993892 0.64724857 0.34672014
0.64469219 0.58309540 0.51962648
0.15680859 0.07180516 0.45265848
0.87256400 0.90936827 0.04224882
0.35990872 0.40124206 0.97294012
0.32985169 0.36346008 0.14393832
0.81463317 0.82277622 0.44049517
0.29259108 0.90638601 0.35702674
0.35107806 0.86878677 0.54151557
0.93676123 0.30010914 0.53600081
0.88369018 0.31542353 0.35672605
0.42451109 0.39667417 0.43902349
0.54695084 0.18507169 0.05587398
0.07369088 0.10733881 0.95249115
0.03076169 0.07443878 0.14034681
0.14061454 0.57902517 0.05664234
0.63629954 0.69039952 0.12784370
0.64986581 0.68644812 0.95412288
0.44621084 0.42466953 0.24443228
0.82761423 0.81132342 0.26145475
0.72162665 0.78969770 0.16963333
0.02358828 0.38549910 0.32338939
0.62844695 0.54301828 0.23513307
position of ions in cartesian coordinates (Angst):
2.88944535 3.06619123 6.37020592
3.05408097 2.76228035 9.54697261
0.74284463 0.34016043 8.31658562
4.13357126 4.30792302 0.77622743
1.70498478 1.90079197 17.87559532
1.56259652 1.72180853 2.64454421
3.85913728 3.89771310 8.09311204
1.38608295 4.29379525 6.55956661
1.66315156 4.11567750 9.94913560
4.43769087 1.42169803 9.84781424
4.18627898 1.49424643 6.55404210
2.01102365 1.87915265 8.06607322
2.59105381 0.87673456 1.02655922
0.34909360 0.50849292 17.49989130
0.14572643 0.35263660 2.57855826
0.66612904 2.74299857 1.04067612
3.01432272 3.27060893 2.34884162
3.07858981 3.25189009 17.52987068
2.11382123 2.01177422 4.49089562
3.92063206 3.84345810 4.80364537
3.41854028 3.74101122 3.11663246
0.11174405 1.82621332 5.94155565
2.97712288 2.57242421 4.32004346
--------------------------------------------------------------------------------------------------------
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 87192. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3241. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 2733 (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 : 1024
total energy-change (2. order) : 0.2480318E+04 (-0.6416985E+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 = 4373.61443462
-Hartree energ DENC = -20305.87927905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.64659556
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.02068156
eigenvalues EBANDS = 599.43773242
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2480.31783449 eV
energy without entropy = 2480.33851605 energy(sigma->0) = 2480.32472835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2114273E+04 (-0.2044510E+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 = 4373.61443462
-Hartree energ DENC = -20305.87927905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.64659556
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01324493
eigenvalues EBANDS = -1514.84312446
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.04441424 eV
energy without entropy = 366.05765917 energy(sigma->0) = 366.04882921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) :-0.4689533E+03 (-0.4557419E+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 = 4373.61443462
-Hartree energ DENC = -20305.87927905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.64659556
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00841028
eigenvalues EBANDS = -1983.81812859
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.90893467 eV
energy without entropy = -102.91734496 energy(sigma->0) = -102.91173810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4304732E+02 (-0.4233824E+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 = 4373.61443462
-Hartree energ DENC = -20305.87927905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.64659556
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01271433
eigenvalues EBANDS = -2026.86975237
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.95625441 eV
energy without entropy = -145.96896874 energy(sigma->0) = -145.96049252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1669031E+01 (-0.1659344E+01)
number of electron 165.9999998 magnetization
augmentation part 56.3611271 magnetization
Broyden mixing:
rms(total) = 0.28417E+01 rms(broyden)= 0.28391E+01
rms(prec ) = 0.31585E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20305.87927905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 713.64659556
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01199376
eigenvalues EBANDS = -2028.53806264
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.62528525 eV
energy without entropy = -147.63727901 energy(sigma->0) = -147.62928317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2289449E+02 (-0.8462562E+01)
number of electron 166.0000014 magnetization
augmentation part 53.5700313 magnetization
Broyden mixing:
rms(total) = 0.10910E+01 rms(broyden)= 0.10884E+01
rms(prec ) = 0.11311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20480.54090782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.36521209
PAW double counting = 16114.91132024 -16346.32838562
entropy T*S EENTRO = 0.01385511
eigenvalues EBANDS = -1860.08983704
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.73079123 eV
energy without entropy = -124.74464634 energy(sigma->0) = -124.73540960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2065631E+00 (-0.1067026E+01)
number of electron 166.0000010 magnetization
augmentation part 53.6294948 magnetization
Broyden mixing:
rms(total) = 0.67254E+00 rms(broyden)= 0.67243E+00
rms(prec ) = 0.70131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3464
1.1254 1.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20480.53316767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.86397594
PAW double counting = 17605.30453709 -17840.44357227
entropy T*S EENTRO = 0.02073289
eigenvalues EBANDS = -1856.08781216
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.93735436 eV
energy without entropy = -124.95808725 energy(sigma->0) = -124.94426533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2386349E+00 (-0.1465953E+00)
number of electron 166.0000009 magnetization
augmentation part 53.7343078 magnetization
Broyden mixing:
rms(total) = 0.19582E+00 rms(broyden)= 0.19570E+00
rms(prec ) = 0.21995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
2.2941 0.9528 0.9528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20473.85609143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.21235891
PAW double counting = 19024.64267504 -19266.17807679
entropy T*S EENTRO = 0.01399130
eigenvalues EBANDS = -1855.47152829
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.69871943 eV
energy without entropy = -124.71271073 energy(sigma->0) = -124.70338320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.6021337E-01 (-0.2390156E-01)
number of electron 166.0000009 magnetization
augmentation part 53.6380894 magnetization
Broyden mixing:
rms(total) = 0.54476E-01 rms(broyden)= 0.54372E-01
rms(prec ) = 0.65208E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
2.3374 0.9558 0.9558 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20488.05109451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.80673803
PAW double counting = 19629.00486354 -19872.36838041
entropy T*S EENTRO = 0.01416736
eigenvalues EBANDS = -1839.98275190
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.63850606 eV
energy without entropy = -124.65267342 energy(sigma->0) = -124.64322852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.5770704E-02 (-0.9182163E-02)
number of electron 166.0000009 magnetization
augmentation part 53.6280935 magnetization
Broyden mixing:
rms(total) = 0.46177E-01 rms(broyden)= 0.46107E-01
rms(prec ) = 0.54718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
2.3631 1.0371 1.0371 0.7252 0.7252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20492.61294407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.91532083
PAW double counting = 19658.77787051 -19902.54173084
entropy T*S EENTRO = 0.02098257
eigenvalues EBANDS = -1835.14172760
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64427677 eV
energy without entropy = -124.66525934 energy(sigma->0) = -124.65127096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.4002356E-03 (-0.2047141E-02)
number of electron 166.0000009 magnetization
augmentation part 53.6037371 magnetization
Broyden mixing:
rms(total) = 0.29204E-01 rms(broyden)= 0.29152E-01
rms(prec ) = 0.35320E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
2.1361 2.1361 0.8979 0.8979 0.7779 0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20494.76172058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.97400421
PAW double counting = 19667.48079552 -19911.36247964
entropy T*S EENTRO = 0.01676678
eigenvalues EBANDS = -1832.92919463
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64387653 eV
energy without entropy = -124.66064331 energy(sigma->0) = -124.64946546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1029486E-02 (-0.6104565E-03)
number of electron 166.0000009 magnetization
augmentation part 53.6082403 magnetization
Broyden mixing:
rms(total) = 0.13454E-01 rms(broyden)= 0.13430E-01
rms(prec ) = 0.19017E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2661
2.4143 2.4143 0.9492 0.9492 0.8183 0.8183 0.4992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20498.59607738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.97121075
PAW double counting = 19650.78966921 -19894.97139584
entropy T*S EENTRO = 0.01887662
eigenvalues EBANDS = -1828.79514119
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64490602 eV
energy without entropy = -124.66378264 energy(sigma->0) = -124.65119822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.6347706E-03 (-0.1410766E-03)
number of electron 166.0000009 magnetization
augmentation part 53.6105545 magnetization
Broyden mixing:
rms(total) = 0.66634E-02 rms(broyden)= 0.66599E-02
rms(prec ) = 0.11034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
2.4696 2.4696 1.0286 1.0286 1.0032 0.8369 0.8369 0.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20501.04106754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.96358073
PAW double counting = 19644.54104215 -19888.87101505
entropy T*S EENTRO = 0.01771864
eigenvalues EBANDS = -1826.19375153
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64554079 eV
energy without entropy = -124.66325942 energy(sigma->0) = -124.65144700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.7848376E-03 (-0.7769997E-04)
number of electron 166.0000009 magnetization
augmentation part 53.6112751 magnetization
Broyden mixing:
rms(total) = 0.49522E-02 rms(broyden)= 0.49441E-02
rms(prec ) = 0.82863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2444
2.5124 2.5124 1.0353 1.0353 0.9609 0.9609 0.8385 0.8385 0.5054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20502.92107000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.97558527
PAW double counting = 19640.04915293 -19884.36997211
entropy T*S EENTRO = 0.01757079
eigenvalues EBANDS = -1824.33554432
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64632562 eV
energy without entropy = -124.66389642 energy(sigma->0) = -124.65218256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.6988331E-03 (-0.3009067E-04)
number of electron 166.0000009 magnetization
augmentation part 53.6105435 magnetization
Broyden mixing:
rms(total) = 0.31334E-02 rms(broyden)= 0.31277E-02
rms(prec ) = 0.55659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
2.8012 2.4408 1.8805 0.9778 0.9778 0.9897 0.9897 0.7531 0.7531 0.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20504.66136283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.99015044
PAW double counting = 19637.65505724 -19881.95711437
entropy T*S EENTRO = 0.01744293
eigenvalues EBANDS = -1822.62914967
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64702446 eV
energy without entropy = -124.66446738 energy(sigma->0) = -124.65283877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.7957303E-03 (-0.2257872E-04)
number of electron 166.0000009 magnetization
augmentation part 53.6106589 magnetization
Broyden mixing:
rms(total) = 0.20196E-02 rms(broyden)= 0.20148E-02
rms(prec ) = 0.33607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3545
3.5107 2.3412 2.3412 1.0148 1.0148 0.8674 0.8674 0.9575 0.8279 0.5054
0.6517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20506.54624027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.00178981
PAW double counting = 19634.47266510 -19878.74155258
entropy T*S EENTRO = 0.01760840
eigenvalues EBANDS = -1820.79004247
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64782019 eV
energy without entropy = -124.66542859 energy(sigma->0) = -124.65368966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4040760E-03 (-0.8804203E-05)
number of electron 166.0000009 magnetization
augmentation part 53.6107325 magnetization
Broyden mixing:
rms(total) = 0.13702E-02 rms(broyden)= 0.13688E-02
rms(prec ) = 0.18622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4499
4.2684 2.4180 2.4180 1.3780 1.2326 1.0044 1.0044 0.8761 0.8761 0.5048
0.7590 0.6590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20507.69331075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.00723605
PAW double counting = 19633.87500386 -19878.12825810
entropy T*S EENTRO = 0.01751148
eigenvalues EBANDS = -1819.66435862
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64822426 eV
energy without entropy = -124.66573574 energy(sigma->0) = -124.65406142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2147606E-03 (-0.5015968E-05)
number of electron 166.0000009 magnetization
augmentation part 53.6107573 magnetization
Broyden mixing:
rms(total) = 0.90577E-03 rms(broyden)= 0.90482E-03
rms(prec ) = 0.10696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5339
5.2937 2.5436 2.4660 2.0785 1.0742 0.9272 0.9272 0.9450 0.9450 0.5051
0.7700 0.7700 0.6951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20508.36238786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.00950368
PAW double counting = 19635.31964235 -19879.55633114
entropy T*S EENTRO = 0.01745859
eigenvalues EBANDS = -1819.01427645
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64843902 eV
energy without entropy = -124.66589762 energy(sigma->0) = -124.65425856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.4664269E-04 (-0.7639405E-06)
number of electron 166.0000009 magnetization
augmentation part 53.6109168 magnetization
Broyden mixing:
rms(total) = 0.46009E-03 rms(broyden)= 0.45986E-03
rms(prec ) = 0.52515E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
5.9977 2.8214 2.4802 2.0224 1.2182 1.0139 1.0139 0.9772 0.9772 0.8699
0.8699 0.5050 0.7055 0.7055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20508.56385942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.00919349
PAW double counting = 19635.81464249 -19880.05075576
entropy T*S EENTRO = 0.01750288
eigenvalues EBANDS = -1818.81316117
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64848567 eV
energy without entropy = -124.66598855 energy(sigma->0) = -124.65431996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1136241E-04 (-0.5501710E-06)
number of electron 166.0000009 magnetization
augmentation part 53.6109433 magnetization
Broyden mixing:
rms(total) = 0.17450E-03 rms(broyden)= 0.17402E-03
rms(prec ) = 0.20497E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
6.3737 2.9177 2.4225 2.1292 1.4178 1.1177 0.9423 0.9423 0.9877 0.9877
0.5050 0.8436 0.8436 0.7046 0.7046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20508.63338879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.00953907
PAW double counting = 19636.15549201 -19880.39081893
entropy T*S EENTRO = 0.01749443
eigenvalues EBANDS = -1818.74476663
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64849703 eV
energy without entropy = -124.66599146 energy(sigma->0) = -124.65432851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2441520E-05 (-0.1996914E-06)
number of electron 166.0000009 magnetization
augmentation part 53.6109433 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 4373.61443462
-Hartree energ DENC = -20508.64380707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 727.00969780
PAW double counting = 19636.17835178 -19880.41475066
entropy T*S EENTRO = 0.01751980
eigenvalues EBANDS = -1818.73346293
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.64849947 eV
energy without entropy = -124.66601927 energy(sigma->0) = -124.65433940
--------------------------------------------------------------------------------------------------------
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)
1-105.0952 2-104.9962 3-104.6435 4-105.6097 5-105.9523
6-106.1175 7 -73.2672 8 -72.4649 9 -72.7737 10 -72.7319
11 -73.6410 12 -73.1217 13 -74.2489 14 -73.7497 15 -73.3972
16 -74.2786 17 -74.3974 18 -73.5649 19 -75.1111 20 -33.8380
21 -38.2996 22 -38.0023 23 -38.6098
E-fermi : 0.8855 XC(G=0): -7.5593 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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0.521E+02 0.230E+02 0.141E+03 -.562E+02 -.274E+02 -.144E+03 0.371E+01 0.425E+01 0.146E+01 0.637E-03 0.475E-03 -.386E-02
-.271E+02 -.562E+02 -.511E+03 0.246E+02 0.614E+02 0.506E+03 0.225E+01 -.532E+01 0.475E+01 0.592E-04 -.152E-03 -.125E-02
0.898E+02 -.595E+02 0.524E+01 -.103E+03 0.685E+02 -.209E+02 0.132E+02 -.914E+01 0.151E+02 0.378E-03 -.371E-03 -.785E-03
0.595E+02 -.535E+02 -.113E+04 -.699E+02 0.631E+02 0.115E+04 0.105E+02 -.963E+01 -.198E+02 0.241E-03 -.217E-03 0.990E-03
-.583E+02 0.519E+02 -.109E+04 0.703E+02 -.628E+02 0.111E+04 -.119E+02 0.109E+02 -.169E+02 -.160E-03 0.114E-03 0.765E-03
-.520E+02 0.106E+03 -.101E+03 0.341E+02 -.131E+03 0.121E+03 0.176E+02 0.246E+02 -.203E+02 -.121E-03 0.369E-03 -.797E-03
0.458E+02 0.297E+02 -.484E+03 -.468E+02 -.282E+02 0.476E+03 0.101E+01 -.102E+01 0.759E+01 -.253E-04 0.603E-04 -.147E-02
-.433E+02 0.518E+02 0.510E+03 0.443E+02 -.556E+02 -.507E+03 -.112E+01 0.402E+01 -.327E+01 0.579E-04 0.156E-03 -.513E-03
0.569E+02 0.603E+02 0.112E+04 -.671E+02 -.710E+02 -.114E+04 0.102E+02 0.107E+02 0.203E+02 0.280E-03 0.266E-03 0.802E-03
0.636E+02 0.653E+02 -.298E+02 -.747E+02 -.761E+02 0.434E+02 0.113E+02 0.109E+02 -.134E+02 0.130E-03 0.102E-03 -.157E-02
0.576E+02 -.401E+02 0.497E+03 -.621E+02 0.397E+02 -.493E+03 0.464E+01 0.360E+00 -.411E+01 0.210E-03 0.989E-04 -.584E-03
-.235E+02 -.336E+02 0.125E+03 0.138E+02 0.231E+02 -.147E+03 0.964E+01 0.104E+02 0.212E+02 -.518E-03 -.559E-03 -.189E-02
-.629E+02 -.623E+02 0.110E+04 0.751E+02 0.741E+02 -.112E+04 -.121E+02 -.117E+02 0.180E+02 -.236E-03 -.193E-03 0.854E-03
0.393E+02 0.660E+02 -.102E+03 -.562E+02 -.814E+02 0.122E+03 0.180E+02 0.158E+02 -.197E+02 -.655E-03 -.237E-03 -.136E-02
-.228E+02 -.205E+02 0.180E+02 0.229E+02 0.206E+02 -.177E+02 -.892E+00 -.846E+00 0.606E+00 -.240E-04 -.299E-05 -.193E-03
-.299E+02 -.369E+02 -.594E+02 0.332E+02 0.408E+02 0.655E+02 -.327E+01 -.382E+01 -.587E+01 -.216E-03 -.235E-03 -.665E-03
-.558E+02 -.169E+02 0.477E+02 0.628E+02 0.195E+02 -.536E+02 -.597E+01 -.283E+01 0.546E+01 0.193E-03 0.106E-03 -.297E-03
-.655E+02 -.309E+02 0.148E+02 0.697E+02 0.333E+02 -.162E+02 -.509E+01 -.317E+01 0.111E+01 -.296E-03 -.144E-03 -.244E-03
-----------------------------------------------------------------------------------------------
-.572E+02 -.394E+02 0.907E+01 0.426E-13 0.142E-12 -.188E-12 0.572E+02 0.394E+02 -.900E+01 -.979E-03 -.454E-03 -.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.88945 3.06619 6.37021 0.713584 1.021791 1.296359
3.05408 2.76228 9.54697 -0.204451 0.000055 -0.018471
0.74284 0.34016 8.31659 -0.282528 0.265020 0.274251
4.13357 4.30792 0.77623 -0.228614 -0.102911 -0.235249
1.70498 1.90079 17.87560 0.070272 -0.009000 -0.056493
1.56260 1.72181 2.64454 -0.331883 -0.117848 -1.887525
3.85914 3.89771 8.09311 -0.206465 -0.145627 -0.243074
1.38608 4.29380 6.55957 -0.042660 -0.203571 -0.503484
1.66315 4.11568 9.94914 0.034899 -0.052364 0.230465
4.43769 1.42170 9.84781 0.088612 -0.060351 0.299115
4.18628 1.49425 6.55404 -0.282175 -0.155524 0.102132
2.01102 1.87915 8.06607 0.026674 0.408751 -0.532631
2.59105 0.87673 1.02656 -0.175181 0.222372 -0.062739
0.34909 0.50849 17.49989 -0.008057 -0.005102 0.057605
0.14573 0.35264 2.57856 0.176419 0.156868 0.191097
0.66613 2.74300 1.04068 0.137866 -0.058028 -0.115388
3.01432 3.27061 2.34884 0.028850 -0.048325 -0.059465
3.07859 3.25189 17.52987 0.114182 0.152546 0.100948
2.11382 2.01177 4.49090 1.045553 0.391665 0.713536
3.92063 3.84346 4.80365 -0.754124 -0.761480 0.914803
3.41854 3.74101 3.11663 0.031182 0.075078 0.286703
0.11174 1.82621 5.94156 1.025283 -0.220533 -0.489492
2.97712 2.57242 4.32004 -0.977238 -0.753483 -0.263003
-----------------------------------------------------------------------------------
total drift: 0.006884 -0.002711 0.054223
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -124.6484994715 eV
energy without entropy= -124.6660192677 energy(sigma->0) = -124.65433940
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.846 0.846 10.126 11.818
2 0.874 0.919 10.131 11.925
3 0.784 0.849 10.169 11.802
4 0.780 0.827 10.161 11.769
5 0.882 0.898 10.118 11.898
6 0.823 0.875 10.162 11.860
7 1.260 2.867 0.004 4.130
8 1.269 2.815 0.004 4.087
9 1.275 2.768 0.004 4.047
10 1.273 2.773 0.004 4.050
11 1.265 2.880 0.010 4.156
12 1.260 2.855 0.003 4.118
13 1.259 2.865 0.003 4.128
14 1.278 2.759 0.004 4.041
15 1.270 2.797 0.003 4.071
16 1.260 2.863 0.003 4.127
17 1.254 2.906 0.008 4.168
18 1.277 2.756 0.003 4.037
19 1.267 2.868 0.009 4.144
20 0.126 0.000 0.000 0.126
21 0.148 0.006 0.000 0.155
22 0.161 0.006 0.000 0.168
23 0.137 0.005 0.000 0.142
--------------------------------------------------
tot 22.03 42.00 60.93 124.96
total amount of memory used by VASP MPI-rank0 87192. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3241. 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): 79.454
User time (sec): 63.062
System time (sec): 16.392
Elapsed time (sec): 79.781
Maximum memory used (kb): 549736.
Average memory used (kb): N/A
Minor page faults: 189275
Major page faults: 0
Voluntary context switches: 1150