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 0.693 0.692 0.361- 20 1.74 8 1.99 7 2.07 11 2.09 12 2.20 2 3.19
2 0.688 0.620 0.534- 10 1.97 9 1.98 12 2.03 7 2.03 1 3.19
3 0.206 0.126 0.460- 12 2.02 7 2.03 8 2.04 10 2.16 9 2.18 11 2.34
4 0.843 0.888 0.032- 16 2.03 13 2.03 15 2.08 14 2.16 18 2.17 17 2.22
5 0.336 0.381 0.960- 18 1.97 14 1.97 16 2.03 13 2.04 6 3.14
6 0.302 0.347 0.130- 15 1.97 19 1.97 13 2.09 16 2.09 17 2.13 5 3.14
7 0.875 0.854 0.455- 2 2.03 3 2.03 1 2.07
8 0.349 0.930 0.369- 1 1.99 3 2.04
9 0.403 0.917 0.553- 2 1.98 3 2.18
10 0.993 0.344 0.548- 2 1.97 3 2.16
11 0.954 0.336 0.365- 22 0.99 1 2.09 3 2.34
12 0.489 0.441 0.447- 3 2.02 2 2.03 1 2.20
13 0.520 0.168 0.043- 4 2.03 5 2.04 6 2.09
14 0.046 0.092 0.941- 5 1.97 4 2.16
15 0.008 0.053 0.128- 6 1.97 4 2.08
16 0.124 0.567 0.043- 4 2.03 5 2.03 6 2.09
17 0.619 0.663 0.121- 21 0.99 6 2.13 4 2.22
18 0.628 0.671 0.944- 5 1.97 4 2.17
19 0.320 0.397 0.237- 23 0.98 6 1.97
20 0.753 0.747 0.269- 1 1.74
21 0.714 0.740 0.165- 17 0.99
22 0.084 0.337 0.323- 11 0.99
23 0.457 0.550 0.244- 19 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 4.7372700000
C/A-ratio = 3.8783434341
Lattice vectors:
A1 = ( 4.7372700000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 4.7372700000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 18.3727600000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 412.3165
direct lattice vectors reciprocal lattice vectors
4.737270000 0.000000000 0.000000000 0.211092042 0.000000000 0.000000000
0.000000000 4.737270000 0.000000000 0.000000000 0.211092042 0.000000000
0.000000000 0.000000000 18.372760000 0.000000000 0.000000000 0.054428404
length of vectors
4.737270000 4.737270000 18.372760000 0.211092042 0.211092042 0.054428404
position of ions in fractional coordinates (direct lattice)
0.692848190 0.692186950 0.361134870
0.687741900 0.619838210 0.533547440
0.205534010 0.125837900 0.460184990
0.842972780 0.887759900 0.032128590
0.336447990 0.381286980 0.959575010
0.302386390 0.347253190 0.130275680
0.874598710 0.854368590 0.454629610
0.348754700 0.930397740 0.368691230
0.402566680 0.916792220 0.552730340
0.993288350 0.344484950 0.547866100
0.953679570 0.336447600 0.365290940
0.489442320 0.441062190 0.447286650
0.520090290 0.167514720 0.043193960
0.046145320 0.091628870 0.940791720
0.007913740 0.053453750 0.127844600
0.124495340 0.566628280 0.043184070
0.618688350 0.663415140 0.121238780
0.627733750 0.671037440 0.943843890
0.319754160 0.397050000 0.236744050
0.753463310 0.747123940 0.268990650
0.713751980 0.740440530 0.164731970
0.083642590 0.337427680 0.322794340
0.456758520 0.549868640 0.243584370
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)
0.69284819 0.69218695 0.36113487
0.68774190 0.61983821 0.53354744
0.20553401 0.12583790 0.46018499
0.84297278 0.88775990 0.03212859
0.33644799 0.38128698 0.95957501
0.30238639 0.34725319 0.13027568
0.87459871 0.85436859 0.45462961
0.34875470 0.93039774 0.36869123
0.40256668 0.91679222 0.55273034
0.99328835 0.34448495 0.54786610
0.95367957 0.33644760 0.36529094
0.48944232 0.44106219 0.44728665
0.52009029 0.16751472 0.04319396
0.04614532 0.09162887 0.94079172
0.00791374 0.05345375 0.12784460
0.12449534 0.56662828 0.04318407
0.61868835 0.66341514 0.12123878
0.62773375 0.67103744 0.94384389
0.31975416 0.39705000 0.23674405
0.75346331 0.74712394 0.26899065
0.71375198 0.74044053 0.16473197
0.08364259 0.33742768 0.32279434
0.45675852 0.54986864 0.24358437
position of ions in cartesian coordinates (Angst):
3.28220895 3.27907647 6.63504429
3.25801907 2.93634096 9.80273906
0.97367010 0.59612811 8.45486838
3.99338966 4.20555834 0.59029087
1.59384497 1.80625937 17.63004136
1.43248597 1.64503212 2.39352380
4.14321023 4.04737469 8.35280071
1.65214518 4.40754530 6.77387548
1.90706706 4.34309228 10.15518188
4.70547510 1.63191822 10.06581237
4.51783762 1.59384312 6.71140277
2.31862042 2.08943068 8.21789027
2.46380813 0.79356246 0.79359226
0.21860284 0.43407070 17.28494048
0.03748952 0.25322485 2.34885815
0.58976804 2.68427115 0.79341055
2.93089376 3.14277664 2.22749101
2.97374426 3.17888553 17.34101727
1.51476179 1.88093305 4.34964161
3.56935913 3.53932783 4.94210065
3.38123584 3.50766671 3.02658095
0.39623753 1.59848603 5.93062294
2.16378843 2.60487621 4.47531717
--------------------------------------------------------------------------------------------------------
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 87195. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3244. kBytes
fftplans : 7234. kBytes
grid : 15464. kBytes
one-center: 357. kBytes
wavefun : 30896. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 15 NGY = 15 NGZ = 59
(NGX = 48 NGY = 48 NGZ =180)
gives a total of 13275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 166.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1361
Maximum index for augmentation-charges 2737 (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) : 0.2458676E+04 (-0.6406599E+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 = 1530.92052718
-Hartree energ DENC = -17469.04564414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.91106780
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.02604199
eigenvalues EBANDS = 584.39667914
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2458.67562049 eV
energy without entropy = 2458.70166248 energy(sigma->0) = 2458.68430115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2096481E+04 (-0.2022056E+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 = 1530.92052718
-Hartree energ DENC = -17469.04564414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.91106780
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00447768
eigenvalues EBANDS = -1512.11491532
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.19454569 eV
energy without entropy = 362.19006801 energy(sigma->0) = 362.19305313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.4666277E+03 (-0.4547690E+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 = 1530.92052718
-Hartree energ DENC = -17469.04564414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.91106780
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00342526
eigenvalues EBANDS = -1978.74156527
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.43315667 eV
energy without entropy = -104.43658193 energy(sigma->0) = -104.43429842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4296094E+02 (-0.4230211E+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 = 1530.92052718
-Hartree energ DENC = -17469.04564414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.91106780
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00868855
eigenvalues EBANDS = -2021.70776900
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.39409711 eV
energy without entropy = -147.40278567 energy(sigma->0) = -147.39699330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1666689E+01 (-0.1658864E+01)
number of electron 166.0000080 magnetization
augmentation part 56.3603148 magnetization
Broyden mixing:
rms(total) = 0.28524E+01 rms(broyden)= 0.28498E+01
rms(prec ) = 0.31731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17469.04564414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.91106780
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00883937
eigenvalues EBANDS = -2023.37460884
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.06078614 eV
energy without entropy = -149.06962550 energy(sigma->0) = -149.06373259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2313540E+02 (-0.8699602E+01)
number of electron 166.0000068 magnetization
augmentation part 53.5425812 magnetization
Broyden mixing:
rms(total) = 0.11076E+01 rms(broyden)= 0.11050E+01
rms(prec ) = 0.11487E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
0.8985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17649.18343563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.83544111
PAW double counting = 16092.68979843 -16324.24117748
entropy T*S EENTRO = 0.01443307
eigenvalues EBANDS = -1849.28449019
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.92538631 eV
energy without entropy = -125.93981938 energy(sigma->0) = -125.93019734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2200299E+00 (-0.1107252E+01)
number of electron 166.0000067 magnetization
augmentation part 53.6117804 magnetization
Broyden mixing:
rms(total) = 0.67720E+00 rms(broyden)= 0.67708E+00
rms(prec ) = 0.70626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
1.1547 1.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17649.95568396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.29664503
PAW double counting = 17568.53494254 -17803.91439090
entropy T*S EENTRO = 0.01607190
eigenvalues EBANDS = -1844.36704519
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.14541620 eV
energy without entropy = -126.16148810 energy(sigma->0) = -126.15077350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.2315859E+00 (-0.1393967E+00)
number of electron 166.0000067 magnetization
augmentation part 53.6975079 magnetization
Broyden mixing:
rms(total) = 0.21846E+00 rms(broyden)= 0.21835E+00
rms(prec ) = 0.24233E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.2635 0.9325 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17644.67362611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.70153177
PAW double counting = 18878.01269947 -19119.32560864
entropy T*S EENTRO = 0.01183772
eigenvalues EBANDS = -1842.88470890
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.91383031 eV
energy without entropy = -125.92566803 energy(sigma->0) = -125.91777622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.6393573E-01 (-0.2306612E-01)
number of electron 166.0000068 magnetization
augmentation part 53.6412357 magnetization
Broyden mixing:
rms(total) = 0.55053E-01 rms(broyden)= 0.54991E-01
rms(prec ) = 0.67597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
2.3829 0.9600 0.9600 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17658.37772658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.22066986
PAW double counting = 19536.17641583 -19779.61873280
entropy T*S EENTRO = 0.01969354
eigenvalues EBANDS = -1827.51425881
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.84989458 eV
energy without entropy = -125.86958812 energy(sigma->0) = -125.85645910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1356060E-02 (-0.8323569E-02)
number of electron 166.0000068 magnetization
augmentation part 53.6041938 magnetization
Broyden mixing:
rms(total) = 0.34624E-01 rms(broyden)= 0.34553E-01
rms(prec ) = 0.42074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
2.3599 1.0933 0.9520 0.9520 0.6854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17663.51343237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.40933986
PAW double counting = 19603.85792838 -19847.69207740
entropy T*S EENTRO = 0.01767202
eigenvalues EBANDS = -1822.17472552
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85125064 eV
energy without entropy = -125.86892266 energy(sigma->0) = -125.85714132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1733613E-02 (-0.1617326E-02)
number of electron 166.0000067 magnetization
augmentation part 53.5940676 magnetization
Broyden mixing:
rms(total) = 0.25883E-01 rms(broyden)= 0.25858E-01
rms(prec ) = 0.31741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
2.2030 2.2030 0.9110 0.9110 0.9390 0.6134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17666.87421075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.45579620
PAW double counting = 19590.83951867 -19834.89701143
entropy T*S EENTRO = 0.01799849
eigenvalues EBANDS = -1818.63911982
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85298426 eV
energy without entropy = -125.87098275 energy(sigma->0) = -125.85898375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1196263E-02 (-0.6314120E-03)
number of electron 166.0000067 magnetization
augmentation part 53.5896772 magnetization
Broyden mixing:
rms(total) = 0.17610E-01 rms(broyden)= 0.17574E-01
rms(prec ) = 0.23189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
2.5103 2.5103 0.9509 0.9509 0.8330 0.8330 0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17670.54323014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.48149298
PAW double counting = 19573.08101281 -19817.37965710
entropy T*S EENTRO = 0.01727400
eigenvalues EBANDS = -1814.75511745
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85418052 eV
energy without entropy = -125.87145452 energy(sigma->0) = -125.85993852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3507520E-03 (-0.2653042E-03)
number of electron 166.0000067 magnetization
augmentation part 53.5977798 magnetization
Broyden mixing:
rms(total) = 0.73997E-02 rms(broyden)= 0.73646E-02
rms(prec ) = 0.11085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.4806 2.4806 1.0973 0.9978 0.9978 0.8743 0.8743 0.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17672.66859113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.46535889
PAW double counting = 19565.87185840 -19810.29093993
entropy T*S EENTRO = 0.01760116
eigenvalues EBANDS = -1812.49386304
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85453127 eV
energy without entropy = -125.87213243 energy(sigma->0) = -125.86039832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7157671E-03 (-0.8007044E-04)
number of electron 166.0000067 magnetization
augmentation part 53.5974219 magnetization
Broyden mixing:
rms(total) = 0.50775E-02 rms(broyden)= 0.50707E-02
rms(prec ) = 0.82772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
2.6220 2.1916 2.1916 0.9704 0.9704 0.8773 0.8258 0.8258 0.4873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17674.30745791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.48251066
PAW double counting = 19565.23199796 -19809.59868304
entropy T*S EENTRO = 0.01724895
eigenvalues EBANDS = -1810.92490804
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85524704 eV
energy without entropy = -125.87249598 energy(sigma->0) = -125.86099669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9311379E-03 (-0.4907186E-04)
number of electron 166.0000067 magnetization
augmentation part 53.5973532 magnetization
Broyden mixing:
rms(total) = 0.33934E-02 rms(broyden)= 0.33772E-02
rms(prec ) = 0.48887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
3.2868 2.4737 1.9876 1.0772 0.9737 0.9737 0.8539 0.8539 0.8526 0.4851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17676.57929896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.49892636
PAW double counting = 19562.05606529 -19806.35550384
entropy T*S EENTRO = 0.01720101
eigenvalues EBANDS = -1808.73761242
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85617818 eV
energy without entropy = -125.87337919 energy(sigma->0) = -125.86191185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.4596606E-03 (-0.1681639E-04)
number of electron 166.0000067 magnetization
augmentation part 53.5987315 magnetization
Broyden mixing:
rms(total) = 0.20918E-02 rms(broyden)= 0.20880E-02
rms(prec ) = 0.28753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
3.5374 2.3332 2.3332 1.0551 1.0551 0.9489 0.9489 0.8887 0.8073 0.8073
0.4852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17677.76312233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.50214181
PAW double counting = 19558.04545865 -19802.33847854
entropy T*S EENTRO = 0.01763863
eigenvalues EBANDS = -1807.56432043
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85663784 eV
energy without entropy = -125.87427647 energy(sigma->0) = -125.86251738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1754125E-03 (-0.7205372E-05)
number of electron 166.0000067 magnetization
augmentation part 53.5976050 magnetization
Broyden mixing:
rms(total) = 0.16235E-02 rms(broyden)= 0.16205E-02
rms(prec ) = 0.21056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3831
4.0654 2.4468 2.0023 1.6507 0.9810 0.9810 0.8534 0.8534 0.9202 0.4848
0.6793 0.6793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17678.33276105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.50865295
PAW double counting = 19559.39460224 -19803.67371018
entropy T*S EENTRO = 0.01717538
eigenvalues EBANDS = -1807.01481697
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85681325 eV
energy without entropy = -125.87398863 energy(sigma->0) = -125.86253838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1135132E-03 (-0.2677988E-05)
number of electron 166.0000067 magnetization
augmentation part 53.5979137 magnetization
Broyden mixing:
rms(total) = 0.87930E-03 rms(broyden)= 0.87606E-03
rms(prec ) = 0.11381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
5.1302 2.5403 2.4458 1.8114 1.0499 1.0499 0.9451 0.9451 0.8426 0.8426
0.8657 0.4837 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17678.69186169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.51020809
PAW double counting = 19559.55356023 -19803.82805976
entropy T*S EENTRO = 0.01743867
eigenvalues EBANDS = -1806.66225668
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85692676 eV
energy without entropy = -125.87436543 energy(sigma->0) = -125.86273965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.6633033E-04 (-0.1838350E-05)
number of electron 166.0000067 magnetization
augmentation part 53.5978252 magnetization
Broyden mixing:
rms(total) = 0.31661E-03 rms(broyden)= 0.31564E-03
rms(prec ) = 0.38768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
5.7533 2.8545 2.4481 1.8042 1.2802 1.0062 1.0062 0.9352 0.9352 0.8623
0.8623 0.7983 0.4839 0.5393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17678.98693959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.51168032
PAW double counting = 19560.81157772 -19805.07909525
entropy T*S EENTRO = 0.01737492
eigenvalues EBANDS = -1806.37563559
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85699309 eV
energy without entropy = -125.87436802 energy(sigma->0) = -125.86278473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9348485E-05 (-0.3590455E-06)
number of electron 166.0000067 magnetization
augmentation part 53.5978252 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1530.92052718
-Hartree energ DENC = -17679.04085801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.51151839
PAW double counting = 19561.17797668 -19805.44452119
entropy T*S EENTRO = 0.01735957
eigenvalues EBANDS = -1806.32252226
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.85700244 eV
energy without entropy = -125.87436201 energy(sigma->0) = -125.86278896
--------------------------------------------------------------------------------------------------------
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)
1-105.1369 2-105.1261 3-104.7368 4-105.4825 5-105.8712
6-105.7318 7 -73.4995 8 -72.3292 9 -72.7692 10 -72.8301
11 -73.6409 12 -73.2732 13 -74.1712 14 -73.5606 15 -73.0877
16 -74.1603 17 -74.3940 18 -73.5226 19 -74.3549 20 -35.0632
21 -38.2856 22 -37.2059 23 -38.4736
E-fermi : 0.9001 XC(G=0): -7.6303 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.0061 2.00000
2 -20.8664 2.00000
3 -20.6905 2.00000
4 -20.5616 2.00000
5 -20.4098 2.00000
6 -20.3266 2.00000
7 -20.2546 2.00000
8 -20.2532 2.00000
9 -20.2361 2.00000
10 -20.1693 2.00000
11 -20.1646 2.00000
12 -20.1409 2.00000
13 -20.1115 2.00000
14 -20.0210 2.00000
15 -19.9167 2.00000
16 -19.8973 2.00000
17 -19.8853 2.00000
18 -19.8113 2.00000
19 -19.7369 2.00000
20 -19.6864 2.00000
21 -19.6193 2.00000
22 -19.5797 2.00000
23 -19.5075 2.00000
24 -19.4960 2.00000
25 -19.4254 2.00000
26 -19.4131 2.00000
27 -19.3647 2.00000
28 -19.1535 2.00000
29 -19.1500 2.00000
30 -19.0460 2.00000
31 -18.6254 2.00000
32 -17.9617 2.00000
33 -17.6272 2.00000
34 -17.3630 2.00000
35 -16.6998 2.00000
36 -16.4551 2.00000
37 -15.8952 2.00000
38 -15.7016 2.00000
39 -15.6556 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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-.635E+02 0.525E+02 -.992E+03 0.760E+02 -.631E+02 0.101E+04 -.125E+02 0.105E+02 -.171E+02 -.139E-03 0.609E-04 0.142E-02
-.102E+02 0.671E+02 0.599E+01 -.592E+01 -.780E+02 0.147E+02 0.163E+02 0.108E+02 -.210E+02 -.500E-03 0.286E-03 0.442E-02
0.416E+02 0.398E+02 -.373E+03 -.426E+02 -.390E+02 0.365E+03 0.107E+01 -.743E+00 0.766E+01 0.226E-03 0.759E-04 0.992E-03
-.477E+02 0.539E+02 0.422E+03 0.486E+02 -.573E+02 -.419E+03 -.913E+00 0.343E+01 -.292E+01 -.180E-03 0.969E-04 0.264E-04
0.642E+02 0.638E+02 0.102E+04 -.756E+02 -.751E+02 -.104E+04 0.114E+02 0.113E+02 0.188E+02 0.110E-03 0.799E-04 -.204E-02
0.678E+02 0.665E+02 -.108E+03 -.778E+02 -.763E+02 0.123E+03 0.999E+01 0.973E+01 -.148E+02 0.271E-03 0.123E-03 -.104E-02
0.524E+02 -.483E+02 0.424E+03 -.555E+02 0.495E+02 -.421E+03 0.318E+01 -.121E+01 -.297E+01 0.894E-04 -.129E-03 0.281E-04
-.327E+02 -.361E+02 0.346E+01 0.227E+02 0.295E+02 -.258E+02 0.100E+02 0.660E+01 0.226E+02 -.178E-03 -.177E-03 -.111E-02
-.600E+02 -.594E+02 0.100E+04 0.718E+02 0.710E+02 -.102E+04 -.117E+02 -.115E+02 0.179E+02 -.183E-03 -.173E-03 -.179E-02
0.303E+02 0.299E+02 -.175E+03 -.525E+02 -.546E+02 0.192E+03 0.220E+02 0.246E+02 -.170E+02 -.443E-03 -.301E-03 0.180E-02
-.143E+02 -.153E+02 0.467E+02 0.149E+02 0.158E+02 -.486E+02 -.535E+00 -.475E+00 0.183E+01 0.120E-07 -.463E-04 0.484E-03
-.339E+02 -.283E+02 -.783E+02 0.375E+02 0.313E+02 0.843E+02 -.365E+01 -.300E+01 -.620E+01 0.145E-03 0.947E-04 0.157E-03
-.377E+02 0.526E+01 0.637E+02 0.424E+02 -.550E+01 -.695E+02 -.476E+01 0.126E+00 0.602E+01 -.155E-03 0.140E-04 0.944E-03
-.462E+02 -.564E+02 -.174E+02 0.513E+02 0.623E+02 0.185E+02 -.516E+01 -.582E+01 -.113E+01 -.207E-03 -.192E-03 0.352E-03
-----------------------------------------------------------------------------------------------
-.606E+02 -.337E+02 0.951E+01 0.711E-14 0.142E-12 -.210E-12 0.607E+02 0.337E+02 -.955E+01 -.112E-02 -.832E-03 0.183E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.28221 3.27908 6.63504 0.022814 0.131312 1.128766
3.25802 2.93634 9.80274 -0.109716 0.148117 -0.178593
0.97367 0.59613 8.45487 -0.084978 -0.056729 0.318812
3.99339 4.20556 0.59029 0.028336 0.030999 -0.150892
1.59384 1.80626 17.63004 0.065435 0.052627 -0.035055
1.43249 1.64503 2.39352 -0.004412 -0.004838 -0.548588
4.14321 4.04737 8.35280 -0.096738 -0.074509 -0.433993
1.65215 4.40755 6.77388 0.103287 -0.068373 -0.298096
1.90707 4.34309 10.15518 0.061586 -0.055040 0.046965
4.70548 1.63192 10.06581 -0.000331 0.020564 0.079040
4.51784 1.59384 6.71140 0.220222 -0.023437 -0.248192
2.31862 2.08943 8.21789 0.092990 0.087199 -0.155478
2.46381 0.79356 0.79359 0.001040 0.021650 -0.026845
0.21860 0.43407 17.28494 -0.046797 -0.046638 0.022312
0.03749 0.25322 2.34886 -0.013042 -0.019542 -0.008585
0.58977 2.68427 0.79341 0.037621 -0.026033 -0.019818
2.93089 3.14278 2.22749 0.017811 -0.003646 0.219639
2.97374 3.17889 17.34102 -0.002233 0.006847 0.029473
1.51476 1.88093 4.34964 -0.157978 -0.048926 0.268027
3.56936 3.53933 4.94210 0.052383 -0.005910 -0.096239
3.38124 3.50767 3.02658 -0.073036 -0.055709 -0.136505
0.39624 1.59849 5.93062 -0.073310 -0.106163 0.189166
2.16379 2.60488 4.47532 -0.040952 0.096179 0.034680
-----------------------------------------------------------------------------------
total drift: 0.005713 -0.028724 -0.025150
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -125.8570024422 eV
energy without entropy= -125.8743620092 energy(sigma->0) = -125.86278896
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.859 0.892 10.110 11.860
2 0.881 0.897 10.116 11.894
3 0.783 0.826 10.159 11.769
4 0.779 0.824 10.160 11.764
5 0.883 0.895 10.116 11.893
6 0.818 0.885 10.169 11.872
7 1.259 2.872 0.004 4.134
8 1.267 2.811 0.003 4.082
9 1.278 2.753 0.003 4.034
10 1.276 2.762 0.003 4.041
11 1.255 2.882 0.008 4.145
12 1.261 2.852 0.003 4.116
13 1.259 2.867 0.003 4.130
14 1.278 2.756 0.004 4.037
15 1.267 2.807 0.003 4.077
16 1.259 2.869 0.003 4.131
17 1.251 2.901 0.008 4.159
18 1.276 2.758 0.003 4.038
19 1.264 2.869 0.010 4.143
20 0.138 0.000 0.000 0.139
21 0.148 0.006 0.000 0.154
22 0.146 0.006 0.000 0.152
23 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 22.04 42.00 60.89 124.93
total amount of memory used by VASP MPI-rank0 87195. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3244. 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): 76.724
User time (sec): 62.010
System time (sec): 14.714
Elapsed time (sec): 77.373
Maximum memory used (kb): 552068.
Average memory used (kb): N/A
Minor page faults: 206506
Major page faults: 0
Voluntary context switches: 1076