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 19:16:40
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 0.625 0.638 0.356- 23 1.71 11 2.01 12 2.09 7 2.11 8 2.12 2 3.18
2 0.628 0.647 0.529- 10 1.97 9 1.97 7 2.03 12 2.06 1 3.18
3 0.110 0.159 0.452- 12 2.03 7 2.03 11 2.06 10 2.16 9 2.21 8 2.40
4 0.837 0.878 0.035- 13 2.04 16 2.04 15 2.08 14 2.16 18 2.16 17 2.29
5 0.329 0.374 0.965- 18 1.97 14 1.98 13 2.03 16 2.04 6 3.17
6 0.297 0.333 0.137- 19 1.97 15 1.98 17 2.09 13 2.10 16 2.11 5 3.17
7 0.817 0.848 0.444- 2 2.03 3 2.03 1 2.11
8 0.272 0.911 0.347- 1 2.12 3 2.40
9 0.342 0.945 0.541- 2 1.97 3 2.21
10 0.924 0.364 0.546- 2 1.97 3 2.16
11 0.927 0.341 0.362- 1 2.01 3 2.06
12 0.431 0.441 0.444- 3 2.03 2 2.06 1 2.09
13 0.513 0.157 0.048- 5 2.03 4 2.04 6 2.10
14 0.041 0.083 0.944- 5 1.98 4 2.16
15 0.999 0.041 0.132- 6 1.98 4 2.08
16 0.112 0.552 0.049- 5 2.04 4 2.04 6 2.11
17 0.599 0.653 0.127- 21 0.98 6 2.09 4 2.29
18 0.619 0.663 0.948- 5 1.97 4 2.16
19 0.331 0.384 0.243- 22 1.07 6 1.97
20 0.060 0.802 0.308-
21 0.696 0.717 0.171- 17 0.98
22 0.223 0.246 0.280- 19 1.07
23 0.671 0.686 0.264- 1 1.71
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)
0.625451750 0.637952380 0.355607190
0.627512370 0.646843530 0.528656980
0.110472270 0.158725040 0.452423670
0.836545920 0.878476100 0.035097380
0.328853630 0.373609290 0.964722060
0.296923030 0.332770250 0.136745530
0.817021900 0.847789660 0.444203320
0.271870440 0.911262470 0.346586150
0.341588590 0.944882640 0.541142380
0.924221140 0.363664250 0.545917940
0.926967030 0.341108380 0.362340290
0.431346150 0.440999770 0.443997550
0.512605120 0.156841130 0.047743280
0.040610830 0.082950040 0.944295730
0.998949860 0.041291790 0.131703460
0.112167030 0.552120120 0.048565300
0.599295990 0.652731140 0.126917630
0.618736790 0.663457970 0.947974790
0.330860350 0.384310980 0.242915880
0.060302160 0.802482490 0.308070570
0.695955840 0.717404340 0.170869740
0.223403050 0.245860650 0.279924820
0.671037890 0.685770980 0.263862160
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)
0.62545175 0.63795238 0.35560719
0.62751237 0.64684353 0.52865698
0.11047227 0.15872504 0.45242367
0.83654592 0.87847610 0.03509738
0.32885363 0.37360929 0.96472206
0.29692303 0.33277025 0.13674553
0.81702190 0.84778966 0.44420332
0.27187044 0.91126247 0.34658615
0.34158859 0.94488264 0.54114238
0.92422114 0.36366425 0.54591794
0.92696703 0.34110838 0.36234029
0.43134615 0.44099977 0.44399755
0.51260512 0.15684113 0.04774328
0.04061083 0.08295004 0.94429573
0.99894986 0.04129179 0.13170346
0.11216703 0.55212012 0.04856530
0.59929599 0.65273114 0.12691763
0.61873679 0.66345797 0.94797479
0.33086035 0.38431098 0.24291588
0.06030216 0.80248249 0.30807057
0.69595584 0.71740434 0.17086974
0.22340305 0.24586065 0.27992482
0.67103789 0.68577098 0.26386216
position of ions in cartesian coordinates (Angst):
2.96293381 3.02215267 6.53348556
2.97269553 3.06427245 9.71288782
0.52333697 0.75192337 8.31227151
3.96294389 4.16157847 0.64483574
1.55786844 1.76988808 17.72460688
1.40660456 1.57642252 2.51239280
3.87045334 4.01620852 8.16124099
1.28792368 4.31689636 6.36774415
1.61819738 4.47616418 9.94227907
4.37828508 1.72277574 10.03001929
4.39129310 1.61592250 6.65719119
2.04340318 2.08913498 8.15746043
2.42834886 0.74299878 0.87717583
0.19238447 0.39295674 17.34931882
4.73229520 0.19561036 2.41975606
0.53136551 2.61554208 0.89227860
2.83902691 3.09216365 2.33182716
2.93112323 3.14297954 17.41691330
1.56737481 1.82058488 4.46303516
0.28566761 3.80157623 5.66010665
3.29693072 3.39853806 3.13934872
1.05832057 1.16470828 5.14299154
3.17888767 3.24868229 4.84787614
--------------------------------------------------------------------------------------------------------
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 87183. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3232. 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 1355
Maximum index for augmentation-charges 2735 (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) : 0.2434354E+04 (-0.6440967E+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 = 2708.05384991
-Hartree energ DENC = -18661.26008728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.24105256
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00566194
eigenvalues EBANDS = 575.79492097
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2434.35443059 eV
energy without entropy = 2434.34876864 energy(sigma->0) = 2434.35254327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2068077E+04 (-0.1992311E+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 = 2708.05384991
-Hartree energ DENC = -18661.26008728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.24105256
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.03825760
eigenvalues EBANDS = -1492.23785266
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.27773741 eV
energy without entropy = 366.31599501 energy(sigma->0) = 366.29048994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.4682121E+03 (-0.4547699E+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 = 2708.05384991
-Hartree energ DENC = -18661.26008728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.24105256
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.01090875
eigenvalues EBANDS = -1960.49914979
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.93439337 eV
energy without entropy = -101.94530212 energy(sigma->0) = -101.93802962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.4319230E+02 (-0.4248256E+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 = 2708.05384991
-Hartree energ DENC = -18661.26008728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.24105256
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00860685
eigenvalues EBANDS = -2003.68915226
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.12669774 eV
energy without entropy = -145.13530459 energy(sigma->0) = -145.12956669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1587801E+01 (-0.1579351E+01)
number of electron 166.0000018 magnetization
augmentation part 56.2841425 magnetization
Broyden mixing:
rms(total) = 0.28219E+01 rms(broyden)= 0.28194E+01
rms(prec ) = 0.31415E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18661.26008728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.24105256
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00855691
eigenvalues EBANDS = -2005.27690368
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.71449910 eV
energy without entropy = -146.72305601 energy(sigma->0) = -146.71735140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2264158E+02 (-0.8565919E+01)
number of electron 166.0000024 magnetization
augmentation part 53.4267605 magnetization
Broyden mixing:
rms(total) = 0.11011E+01 rms(broyden)= 0.10985E+01
rms(prec ) = 0.11453E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8879
0.8879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18840.54990379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.91440803
PAW double counting = 16038.14322177 -16269.44010024
entropy T*S EENTRO = 0.03646365
eigenvalues EBANDS = -1832.55437769
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.07292117 eV
energy without entropy = -124.10938481 energy(sigma->0) = -124.08507571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2038304E+00 (-0.1164738E+01)
number of electron 166.0000022 magnetization
augmentation part 53.5367214 magnetization
Broyden mixing:
rms(total) = 0.67339E+00 rms(broyden)= 0.67324E+00
rms(prec ) = 0.70286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
1.2390 1.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18840.51064966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.15978369
PAW double counting = 17440.94142433 -17675.90730352
entropy T*S EENTRO = 0.02305006
eigenvalues EBANDS = -1828.36042353
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.27675152 eV
energy without entropy = -124.29980158 energy(sigma->0) = -124.28443488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.2124512E+00 (-0.1534723E+00)
number of electron 166.0000024 magnetization
augmentation part 53.6125872 magnetization
Broyden mixing:
rms(total) = 0.27857E+00 rms(broyden)= 0.27842E+00
rms(prec ) = 0.31081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.1477 0.9064 0.8150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18834.42327471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.57882641
PAW double counting = 18609.74024464 -18849.90025688
entropy T*S EENTRO = 0.03889849
eigenvalues EBANDS = -1828.47610537
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.06430033 eV
energy without entropy = -124.10319882 energy(sigma->0) = -124.07726649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.6322758E-01 (-0.8752517E-01)
number of electron 166.0000021 magnetization
augmentation part 53.5886110 magnetization
Broyden mixing:
rms(total) = 0.91156E-01 rms(broyden)= 0.90875E-01
rms(prec ) = 0.10861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2222
2.3703 0.9409 0.9409 0.6368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18846.80866575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.86269265
PAW double counting = 19296.25390831 -19538.83301355
entropy T*S EENTRO = 0.03662646
eigenvalues EBANDS = -1813.88998797
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.00107275 eV
energy without entropy = -124.03769921 energy(sigma->0) = -124.01328157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.1265887E-01 (-0.1323855E-01)
number of electron 166.0000020 magnetization
augmentation part 53.5432236 magnetization
Broyden mixing:
rms(total) = 0.64372E-01 rms(broyden)= 0.64187E-01
rms(prec ) = 0.78599E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.3602 0.9506 0.9506 0.5501 0.5501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18852.68223511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.13983743
PAW double counting = 19432.35124120 -19675.36305120
entropy T*S EENTRO = 0.03926601
eigenvalues EBANDS = -1807.85083933
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.98841389 eV
energy without entropy = -124.02767990 energy(sigma->0) = -124.00150256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1167691E-02 (-0.9426869E-02)
number of electron 166.0000023 magnetization
augmentation part 53.5301961 magnetization
Broyden mixing:
rms(total) = 0.53780E-01 rms(broyden)= 0.53477E-01
rms(prec ) = 0.65529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.3407 1.0500 1.0500 0.7603 0.7603 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18854.05978251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.17584551
PAW double counting = 19427.78724236 -19670.90455908
entropy T*S EENTRO = 0.04017702
eigenvalues EBANDS = -1806.40587199
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.98958158 eV
energy without entropy = -124.02975860 energy(sigma->0) = -124.00297392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.2702415E-02 (-0.1871873E-02)
number of electron 166.0000022 magnetization
augmentation part 53.5214116 magnetization
Broyden mixing:
rms(total) = 0.24623E-01 rms(broyden)= 0.24556E-01
rms(prec ) = 0.30409E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
2.1728 2.1728 0.9123 0.9123 0.7376 0.7376 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18856.62945763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.22925459
PAW double counting = 19416.50021603 -19659.84531132
entropy T*S EENTRO = 0.04405375
eigenvalues EBANDS = -1803.66300168
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.98687916 eV
energy without entropy = -124.03093291 energy(sigma->0) = -124.00156375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.5837812E-03 (-0.4506290E-03)
number of electron 166.0000022 magnetization
augmentation part 53.5239709 magnetization
Broyden mixing:
rms(total) = 0.14441E-01 rms(broyden)= 0.14425E-01
rms(prec ) = 0.19221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1377
2.3076 2.3076 0.9778 0.9778 0.8051 0.8051 0.6542 0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18859.24645343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.23471983
PAW double counting = 19404.52638827 -19648.13415678
entropy T*S EENTRO = 0.04513644
eigenvalues EBANDS = -1800.79046437
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.98746294 eV
energy without entropy = -124.03259939 energy(sigma->0) = -124.00250843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.7468598E-03 (-0.2233547E-03)
number of electron 166.0000022 magnetization
augmentation part 53.5281843 magnetization
Broyden mixing:
rms(total) = 0.83396E-02 rms(broyden)= 0.83284E-02
rms(prec ) = 0.12337E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1431
2.3910 1.7977 1.5786 1.0211 1.0211 0.7562 0.7277 0.7277 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18861.11535235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.23481066
PAW double counting = 19399.63836999 -19643.33451804
entropy T*S EENTRO = 0.04536930
eigenvalues EBANDS = -1798.83425646
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.98820980 eV
energy without entropy = -124.03357910 energy(sigma->0) = -124.00333290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.7928720E-03 (-0.7432707E-04)
number of electron 166.0000022 magnetization
augmentation part 53.5279252 magnetization
Broyden mixing:
rms(total) = 0.50257E-02 rms(broyden)= 0.50198E-02
rms(prec ) = 0.84788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.4871 2.3974 1.5518 1.1742 0.9820 0.8859 0.8859 0.6948 0.6948 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18862.89895587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.25037306
PAW double counting = 19396.88422876 -19640.54071042
entropy T*S EENTRO = 0.04498458
eigenvalues EBANDS = -1797.10628989
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.98900268 eV
energy without entropy = -124.03398726 energy(sigma->0) = -124.00399754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9625714E-03 (-0.4599637E-04)
number of electron 166.0000022 magnetization
augmentation part 53.5269907 magnetization
Broyden mixing:
rms(total) = 0.31123E-02 rms(broyden)= 0.30909E-02
rms(prec ) = 0.53991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
3.1344 2.4701 1.5097 1.5097 0.9989 0.9989 0.7902 0.7902 0.6813 0.6813
0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18865.00879817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.26607814
PAW double counting = 19390.94611967 -19634.59442451
entropy T*S EENTRO = 0.04524057
eigenvalues EBANDS = -1795.02154804
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.98996525 eV
energy without entropy = -124.03520582 energy(sigma->0) = -124.00504544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5912176E-03 (-0.2203345E-04)
number of electron 166.0000022 magnetization
augmentation part 53.5282509 magnetization
Broyden mixing:
rms(total) = 0.21393E-02 rms(broyden)= 0.21357E-02
rms(prec ) = 0.32325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
3.4573 2.4402 1.7035 1.7035 0.9747 0.9747 0.8871 0.8871 0.7249 0.6930
0.6930 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18866.44333071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.26922986
PAW double counting = 19388.21498799 -19631.85653600
entropy T*S EENTRO = 0.04518696
eigenvalues EBANDS = -1793.59746166
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.99055647 eV
energy without entropy = -124.03574342 energy(sigma->0) = -124.00561878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3341217E-03 (-0.7497793E-05)
number of electron 166.0000022 magnetization
augmentation part 53.5283158 magnetization
Broyden mixing:
rms(total) = 0.11603E-02 rms(broyden)= 0.11585E-02
rms(prec ) = 0.16668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
4.2652 2.5165 2.5165 1.4072 1.4072 0.2670 0.9694 0.9694 0.8251 0.8251
0.6927 0.6927 0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18867.38965570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.27565107
PAW double counting = 19389.36341406 -19632.98063478
entropy T*S EENTRO = 0.04511698
eigenvalues EBANDS = -1792.68214932
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.99089059 eV
energy without entropy = -124.03600757 energy(sigma->0) = -124.00592958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1653631E-03 (-0.4631104E-05)
number of electron 166.0000022 magnetization
augmentation part 53.5279848 magnetization
Broyden mixing:
rms(total) = 0.89363E-03 rms(broyden)= 0.89204E-03
rms(prec ) = 0.10402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4558
5.2756 2.5226 2.5226 1.5471 1.5471 0.2670 0.9391 0.9391 0.9501 0.9501
0.7747 0.7747 0.6856 0.6856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18868.04400902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.28009486
PAW double counting = 19390.80172312 -19634.39855815
entropy T*S EENTRO = 0.04504996
eigenvalues EBANDS = -1792.05272383
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.99105595 eV
energy without entropy = -124.03610591 energy(sigma->0) = -124.00607260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2401675E-04 (-0.7749135E-06)
number of electron 166.0000022 magnetization
augmentation part 53.5280921 magnetization
Broyden mixing:
rms(total) = 0.42367E-03 rms(broyden)= 0.42286E-03
rms(prec ) = 0.50080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5104
5.7960 2.6884 2.5184 2.0276 1.3910 0.2670 1.0964 1.0964 0.9778 0.9778
0.8105 0.8105 0.6862 0.6862 0.8254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18868.16769135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.27932932
PAW double counting = 19390.74326679 -19634.34196021
entropy T*S EENTRO = 0.04507766
eigenvalues EBANDS = -1791.92646927
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.99107997 eV
energy without entropy = -124.03615762 energy(sigma->0) = -124.00610585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8217510E-05 (-0.5785316E-06)
number of electron 166.0000022 magnetization
augmentation part 53.5280921 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 2708.05384991
-Hartree energ DENC = -18868.22278288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.27914877
PAW double counting = 19390.94216869 -19634.54016984
entropy T*S EENTRO = 0.04509019
eigenvalues EBANDS = -1791.87191021
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.99108818 eV
energy without entropy = -124.03617837 energy(sigma->0) = -124.00611825
--------------------------------------------------------------------------------------------------------
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)
1-105.2634 2-105.6061 3-105.2311 4-105.1191 5-105.5034
6-105.3018 7 -73.8853 8 -73.8973 9 -73.1845 10 -73.2777
11 -72.5690 12 -73.9297 13 -73.7303 14 -73.1951 15 -72.6567
16 -73.7050 17 -73.9150 18 -73.2050 19 -73.7101 20 -36.5155
21 -37.8803 22 -36.5026 23 -35.1311
E-fermi : 0.5571 XC(G=0): -7.6298 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6713 2.00000
2 -20.5934 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 318.36064 318.36064 318.36064
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Hartree 15441.72788 15384.47343-11957.91361 109.10203 24.75883 65.84378
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Total -13.0613331 -10.9044604 -13.0352615 -2.1480855 -0.3697809 -5.6499848
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VOLUME and BASIS-vectors are now :
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-.182E+02 -.214E+02 0.228E+04 0.179E+02 0.211E+02 -.227E+04 0.277E+00 0.293E+00 -.586E+01 0.153E-03 0.193E-03 -.803E-02
-.148E+00 0.174E+02 0.798E+02 -.420E+01 -.217E+02 -.797E+02 0.436E+01 0.428E+01 -.685E+00 0.137E-02 0.123E-02 0.223E-02
-.329E+02 -.537E+02 -.473E+03 0.350E+02 0.551E+02 0.469E+03 -.246E+01 -.138E+01 0.315E+01 0.751E-04 0.215E-03 0.236E-02
0.430E+02 -.466E+02 0.864E+01 -.382E+02 0.598E+02 -.726E+01 -.775E+01 -.145E+02 -.316E+01 0.154E-04 -.147E-03 0.467E-02
0.628E+02 -.661E+02 -.102E+04 -.736E+02 0.790E+02 0.104E+04 0.106E+02 -.129E+02 -.159E+02 -.334E-03 0.252E-03 0.985E-03
-.700E+02 0.618E+02 -.106E+04 0.828E+02 -.728E+02 0.108E+04 -.129E+02 0.111E+02 -.182E+02 0.359E-03 -.417E-03 0.117E-02
-.282E+02 0.610E+02 0.869E+01 0.349E+02 -.674E+02 -.229E+02 -.669E+01 0.629E+01 0.143E+02 -.269E-04 0.338E-03 0.431E-02
0.389E+02 0.544E+02 -.485E+03 -.387E+02 -.564E+02 0.484E+03 -.220E+00 0.193E+01 0.166E+01 -.816E-04 -.201E-03 0.222E-02
-.461E+02 0.524E+02 0.465E+03 0.466E+02 -.557E+02 -.461E+03 -.533E+00 0.327E+01 -.381E+01 0.232E-03 0.307E-06 -.131E-02
0.622E+02 0.628E+02 0.107E+04 -.733E+02 -.739E+02 -.108E+04 0.110E+02 0.111E+02 0.190E+02 0.510E-04 0.388E-04 -.375E-02
0.719E+02 0.676E+02 -.516E+02 -.820E+02 -.771E+02 0.658E+02 0.101E+02 0.948E+01 -.142E+02 -.550E-04 -.122E-03 0.914E-03
0.567E+02 -.431E+02 0.455E+03 -.603E+02 0.432E+02 -.451E+03 0.358E+01 0.121E-01 -.457E+01 0.285E-04 0.253E-03 -.132E-02
-.435E+02 -.526E+02 0.625E+02 0.335E+02 0.500E+02 -.870E+02 0.986E+01 0.256E+01 0.244E+02 -.518E-03 -.651E-03 0.353E-03
-.573E+02 -.575E+02 0.105E+04 0.686E+02 0.690E+02 -.106E+04 -.113E+02 -.115E+02 0.181E+02 -.367E-04 -.382E-04 -.318E-02
-.681E+01 -.734E+01 -.108E+03 0.223E+02 0.284E+02 0.112E+03 -.166E+02 -.225E+02 -.179E+01 -.263E-03 0.370E-04 0.305E-02
0.245E+02 0.448E+01 0.368E+02 -.221E+02 -.371E+01 -.357E+02 0.159E+01 0.844E+00 0.142E+01 -.459E-04 -.535E-04 0.819E-03
-.380E+02 -.266E+02 -.696E+02 0.419E+02 0.293E+02 0.763E+02 -.385E+01 -.265E+01 -.654E+01 -.838E-04 -.835E-04 0.168E-03
0.306E+02 0.397E+02 -.291E+02 -.323E+02 -.418E+02 0.311E+02 0.264E+01 0.336E+01 -.376E+01 -.205E-03 -.127E-03 0.951E-03
-.154E+02 -.158E+02 0.449E+02 0.162E+02 0.165E+02 -.469E+02 0.533E-01 -.661E-01 0.202E+01 0.340E-04 -.233E-04 0.674E-03
-----------------------------------------------------------------------------------------------
0.122E+02 0.156E+02 -.175E+02 0.178E-13 0.604E-13 -.497E-13 -.122E+02 -.156E+02 0.175E+02 0.118E-03 -.244E-03 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.96293 3.02215 6.53349 -0.199253 -0.297610 -0.121891
2.97270 3.06427 9.71289 -0.218302 -0.044630 -0.328225
0.52334 0.75192 8.31227 -0.281327 -0.029938 -0.075640
3.96294 4.16158 0.64484 -0.009941 -0.006582 0.245902
1.55787 1.76989 17.72461 -0.008588 -0.036722 0.241909
1.40660 1.57642 2.51239 0.007741 -0.021160 -0.593128
3.87045 4.01621 8.16124 -0.318508 -0.033814 -0.234687
1.28792 4.31690 6.36774 -2.980257 -1.277445 -1.778170
1.61820 4.47616 9.94228 -0.245866 0.014312 -0.040103
4.37829 1.72278 10.03002 -0.140503 0.060528 0.046171
4.39129 1.61592 6.65719 0.052444 -0.166609 0.074370
2.04340 2.08913 8.15746 -0.072874 -0.135710 -0.068840
2.42835 0.74300 0.87718 0.018781 -0.007213 -0.098444
0.19238 0.39296 17.34932 -0.037268 -0.042097 -0.003900
4.73230 0.19561 2.41976 -0.018120 -0.021170 0.037605
0.53137 2.61554 0.89228 -0.002898 0.017863 -0.095840
2.83903 3.09216 2.33183 -0.100550 -0.081294 -0.233988
2.93112 3.14298 17.41691 0.001728 -0.009939 -0.005494
1.56737 1.82058 4.46304 -1.159532 -1.442667 2.099834
0.28567 3.80158 5.66011 3.925873 1.620200 2.522677
3.29693 3.39854 3.13935 0.047134 0.041512 0.187542
1.05832 1.16471 5.14299 0.918390 1.322384 -1.764165
3.17889 3.24868 4.84788 0.821694 0.577801 -0.013495
-----------------------------------------------------------------------------------
total drift: 0.013385 -0.001955 0.027753
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -123.9910881842 eV
energy without entropy= -124.0361783739 energy(sigma->0) = -124.00611825
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.864 0.890 10.118 11.873
2 0.886 0.885 10.110 11.881
3 0.790 0.807 10.143 11.741
4 0.781 0.815 10.152 11.748
5 0.880 0.899 10.117 11.896
6 0.815 0.870 10.163 11.849
7 1.261 2.862 0.003 4.126
8 1.272 2.752 0.003 4.027
9 1.277 2.753 0.003 4.033
10 1.278 2.757 0.004 4.039
11 1.269 2.806 0.003 4.078
12 1.260 2.860 0.003 4.124
13 1.259 2.864 0.003 4.127
14 1.277 2.758 0.003 4.038
15 1.268 2.802 0.003 4.074
16 1.260 2.861 0.003 4.124
17 1.251 2.901 0.008 4.159
18 1.275 2.762 0.003 4.041
19 1.259 2.845 0.006 4.111
20 0.095 0.001 0.000 0.097
21 0.152 0.006 0.000 0.158
22 0.123 0.004 0.000 0.127
23 0.136 0.001 0.000 0.136
--------------------------------------------------
tot 21.99 41.76 60.86 124.61
total amount of memory used by VASP MPI-rank0 87183. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3232. 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): 79.062
User time (sec): 63.588
System time (sec): 15.475
Elapsed time (sec): 79.069
Maximum memory used (kb): 554112.
Average memory used (kb): N/A
Minor page faults: 181934
Major page faults: 0
Voluntary context switches: 1048