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 07:54:35
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 0.614 0.630 0.370- 11 1.97 8 1.98 12 2.03 7 2.09 2 3.07
2 0.639 0.653 0.537- 10 1.96 9 1.96 7 2.04 12 2.06 1 3.07
3 0.128 0.145 0.453- 7 1.99 12 1.99 11 2.17 8 2.22 9 2.23 10 2.24
4 0.835 0.878 0.036- 13 2.03 16 2.03 15 2.09 14 2.15 18 2.17 17 2.22
5 0.328 0.372 0.964- 18 1.97 14 1.98 13 2.03 16 2.04 6 3.20
6 0.301 0.339 0.138- 15 1.99 19 2.03 17 2.08 13 2.13 16 2.14 5 3.20
7 0.837 0.844 0.452- 3 1.99 2 2.04 1 2.09
8 0.349 0.950 0.358- 1 1.98 3 2.22
9 0.347 0.943 0.547- 2 1.96 3 2.23
10 0.928 0.361 0.548- 2 1.96 3 2.24
11 0.924 0.356 0.362- 1 1.97 3 2.17
12 0.427 0.440 0.456- 3 1.99 1 2.03 2 2.06
13 0.513 0.158 0.047- 4 2.03 5 2.03 6 2.13
14 0.038 0.080 0.945- 5 1.98 4 2.15
15 0.002 0.045 0.132- 6 1.99 4 2.09
16 0.113 0.554 0.048- 4 2.03 5 2.04 6 2.14
17 0.601 0.655 0.124- 21 0.98 6 2.08 4 2.22
18 0.619 0.663 0.948- 5 1.97 4 2.17
19 0.348 0.397 0.247- 22 1.03 6 2.03
20 0.862 0.733 0.262- 23 0.76
21 0.697 0.721 0.168- 17 0.98
22 0.238 0.256 0.279- 19 1.03
23 0.715 0.691 0.249- 20 0.76
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)
0.613635220 0.630440030 0.370294160
0.639394430 0.652968260 0.537400890
0.128371010 0.144799040 0.452703610
0.835239730 0.877931980 0.036050960
0.328239010 0.372220800 0.963838650
0.301121230 0.338787130 0.137855580
0.836549600 0.844060810 0.451586110
0.348957230 0.950124240 0.358497600
0.346611910 0.943334580 0.547054070
0.927976680 0.360601830 0.548117150
0.923890250 0.355708370 0.362077280
0.426923880 0.439708870 0.456413780
0.513475170 0.158130250 0.047080340
0.037918850 0.080369070 0.945161450
0.001604480 0.044501670 0.132326780
0.112778330 0.553539080 0.047540330
0.600906080 0.655120200 0.123613700
0.618727830 0.663038970 0.948261970
0.347740850 0.396771120 0.246718290
0.862311260 0.732992780 0.261597980
0.697261130 0.720860410 0.167608630
0.237819760 0.256106970 0.279169810
0.715245180 0.691189040 0.249314660
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)
0.61363522 0.63044003 0.37029416
0.63939443 0.65296826 0.53740089
0.12837101 0.14479904 0.45270361
0.83523973 0.87793198 0.03605096
0.32823901 0.37222080 0.96383865
0.30112123 0.33878713 0.13785558
0.83654960 0.84406081 0.45158611
0.34895723 0.95012424 0.35849760
0.34661191 0.94333458 0.54705407
0.92797668 0.36060183 0.54811715
0.92389025 0.35570837 0.36207728
0.42692388 0.43970887 0.45641378
0.51347517 0.15813025 0.04708034
0.03791885 0.08036907 0.94516145
0.00160448 0.04450167 0.13232678
0.11277833 0.55353908 0.04754033
0.60090608 0.65512020 0.12361370
0.61872783 0.66303897 0.94826197
0.34774085 0.39677112 0.24671829
0.86231126 0.73299278 0.26159798
0.69726113 0.72086041 0.16760863
0.23781976 0.25610697 0.27916981
0.71524518 0.69118904 0.24931466
position of ions in cartesian coordinates (Angst):
2.90695572 2.98656464 6.80332573
3.02898405 3.09328695 9.87353758
0.60812813 0.68595215 8.31741478
3.95675612 4.15900083 0.66235564
1.55495681 1.76331043 17.70837620
1.42649257 1.60492611 2.53278749
3.96296132 3.99854395 8.29688322
1.65310462 4.50099506 6.58659037
1.64199420 4.46883061 10.05089314
4.39607609 1.70826823 10.07042485
4.37671756 1.68508659 6.65235897
2.02245369 2.08301964 8.38558084
2.43247052 0.74910569 0.86499579
0.17963183 0.38072998 17.36522448
0.00760085 0.21081643 2.43120817
0.53426140 2.62226408 0.87344707
2.84665435 3.10348127 2.27112484
2.93108079 3.14099462 17.42218959
1.64734230 1.87961192 4.53289593
4.08500126 3.47238471 4.80627690
3.30311423 3.41491039 3.07943313
1.12661641 1.21324787 5.12911992
3.38830953 3.27434910 4.58059841
--------------------------------------------------------------------------------------------------------
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 87189. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3238. 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 1362
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 : 1068
total energy-change (2. order) : 0.2408568E+04 (-0.6445534E+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 = 1999.87820946
-Hartree energ DENC = -17949.32290432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.16325991
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.00766102
eigenvalues EBANDS = 546.33807337
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2408.56800989 eV
energy without entropy = 2408.57567091 energy(sigma->0) = 2408.57056357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.2047049E+04 (-0.1970738E+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 = 1999.87820946
-Hartree energ DENC = -17949.32290432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.16325991
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = -0.01219389
eigenvalues EBANDS = -1500.70622400
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.51917965 eV
energy without entropy = 361.53137354 energy(sigma->0) = 361.52324428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.4649290E+03 (-0.4512048E+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 = 1999.87820946
-Hartree energ DENC = -17949.32290432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.16325991
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.00863203
eigenvalues EBANDS = -1965.65600109
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.40977152 eV
energy without entropy = -103.41840355 energy(sigma->0) = -103.41264887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.4272737E+02 (-0.4206479E+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 = 1999.87820946
-Hartree energ DENC = -17949.32290432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.16325991
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.05272328
eigenvalues EBANDS = -2008.42746549
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.13714467 eV
energy without entropy = -146.18986795 energy(sigma->0) = -146.15471910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1672371E+01 (-0.1664250E+01)
number of electron 166.0000001 magnetization
augmentation part 56.4194461 magnetization
Broyden mixing:
rms(total) = 0.28596E+01 rms(broyden)= 0.28571E+01
rms(prec ) = 0.31849E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -17949.32290432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 712.16325991
PAW double counting = 13926.97154675 -14173.77603146
entropy T*S EENTRO = 0.05110335
eigenvalues EBANDS = -2010.09821639
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.80951550 eV
energy without entropy = -147.86061885 energy(sigma->0) = -147.82654995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.2323720E+02 (-0.8725326E+01)
number of electron 166.0000015 magnetization
augmentation part 53.4385236 magnetization
Broyden mixing:
rms(total) = 0.11123E+01 rms(broyden)= 0.11096E+01
rms(prec ) = 0.11547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8899
0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18127.18422493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 726.09232259
PAW double counting = 16017.02070113 -16247.14763450
entropy T*S EENTRO = 0.02132987
eigenvalues EBANDS = -1839.57653778
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.57231698 eV
energy without entropy = -124.59364685 energy(sigma->0) = -124.57942694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1055560E+00 (-0.1084870E+01)
number of electron 166.0000015 magnetization
augmentation part 53.5722599 magnetization
Broyden mixing:
rms(total) = 0.68306E+00 rms(broyden)= 0.68296E+00
rms(prec ) = 0.71291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
1.0855 1.5876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18122.70995099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.38433065
PAW double counting = 17402.65158622 -17636.76532264
entropy T*S EENTRO = 0.01502485
eigenvalues EBANDS = -1839.45526775
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.67787301 eV
energy without entropy = -124.69289786 energy(sigma->0) = -124.68288129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.2653037E+00 (-0.1506342E+00)
number of electron 166.0000014 magnetization
augmentation part 53.6732049 magnetization
Broyden mixing:
rms(total) = 0.19750E+00 rms(broyden)= 0.19738E+00
rms(prec ) = 0.22090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
2.2917 0.9460 0.9460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18119.72636892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 724.77213275
PAW double counting = 18767.93369602 -19008.04385513
entropy T*S EENTRO = 0.01533892
eigenvalues EBANDS = -1835.56523962
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.41256932 eV
energy without entropy = -124.42790824 energy(sigma->0) = -124.41768230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.4709776E-01 (-0.3305354E-01)
number of electron 166.0000014 magnetization
augmentation part 53.5767688 magnetization
Broyden mixing:
rms(total) = 0.62499E-01 rms(broyden)= 0.62427E-01
rms(prec ) = 0.75703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2527
2.3531 0.9297 0.9297 0.7984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18131.64121948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.38337864
PAW double counting = 19346.26186889 -19588.15977085
entropy T*S EENTRO = 0.00372884
eigenvalues EBANDS = -1822.41518425
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36547156 eV
energy without entropy = -124.36920041 energy(sigma->0) = -124.36671451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.2427128E-02 (-0.6193303E-02)
number of electron 166.0000014 magnetization
augmentation part 53.5701786 magnetization
Broyden mixing:
rms(total) = 0.36120E-01 rms(broyden)= 0.36090E-01
rms(prec ) = 0.45917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.3596 1.0761 1.0761 0.8102 0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18136.18576782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.47141833
PAW double counting = 19388.04464290 -19630.33675449
entropy T*S EENTRO = 0.01634434
eigenvalues EBANDS = -1817.57465435
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36304443 eV
energy without entropy = -124.37938878 energy(sigma->0) = -124.36849255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.6096909E-03 (-0.2118238E-02)
number of electron 166.0000014 magnetization
augmentation part 53.5434745 magnetization
Broyden mixing:
rms(total) = 0.27523E-01 rms(broyden)= 0.27499E-01
rms(prec ) = 0.33666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
2.1776 2.1776 0.9142 0.9142 0.7039 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18140.65532189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.56065208
PAW double counting = 19388.37798545 -19630.91946542
entropy T*S EENTRO = 0.01245447
eigenvalues EBANDS = -1812.94168548
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36365413 eV
energy without entropy = -124.37610860 energy(sigma->0) = -124.36780562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.4811198E-03 (-0.4622736E-03)
number of electron 166.0000014 magnetization
augmentation part 53.5477163 magnetization
Broyden mixing:
rms(total) = 0.13558E-01 rms(broyden)= 0.13554E-01
rms(prec ) = 0.18965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
2.4423 2.4423 0.8989 0.8989 0.7961 0.7961 0.7609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18144.18575730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.55751412
PAW double counting = 19371.82579742 -19614.68984043
entropy T*S EENTRO = 0.01305526
eigenvalues EBANDS = -1809.08663096
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36413525 eV
energy without entropy = -124.37719051 energy(sigma->0) = -124.36848700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.6281323E-03 (-0.1487367E-03)
number of electron 166.0000014 magnetization
augmentation part 53.5494057 magnetization
Broyden mixing:
rms(total) = 0.68748E-02 rms(broyden)= 0.68663E-02
rms(prec ) = 0.11540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2993
2.4812 2.4812 1.2203 0.9932 0.9932 0.7838 0.7838 0.6574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18146.94798594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.55887147
PAW double counting = 19368.23264012 -19611.23050588
entropy T*S EENTRO = 0.01192653
eigenvalues EBANDS = -1806.19143632
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36476338 eV
energy without entropy = -124.37668991 energy(sigma->0) = -124.36873889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1074458E-02 (-0.6858702E-04)
number of electron 166.0000014 magnetization
augmentation part 53.5526486 magnetization
Broyden mixing:
rms(total) = 0.52177E-02 rms(broyden)= 0.52078E-02
rms(prec ) = 0.82796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.6434 2.1068 2.1068 0.9483 0.9423 0.9423 0.7587 0.7587 0.6301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18149.19193571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.56457113
PAW double counting = 19363.95937188 -19606.91860124
entropy T*S EENTRO = 0.01288635
eigenvalues EBANDS = -1803.99385689
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36583784 eV
energy without entropy = -124.37872418 energy(sigma->0) = -124.37013329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.8505093E-03 (-0.5163244E-04)
number of electron 166.0000014 magnetization
augmentation part 53.5535244 magnetization
Broyden mixing:
rms(total) = 0.42486E-02 rms(broyden)= 0.42418E-02
rms(prec ) = 0.61268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
3.2412 2.2456 2.2456 0.9547 0.9547 0.9605 0.9605 0.7377 0.7377 0.5798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18150.92443068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.57438940
PAW double counting = 19362.89949944 -19605.81874185
entropy T*S EENTRO = 0.01241501
eigenvalues EBANDS = -1802.31154632
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36668834 eV
energy without entropy = -124.37910335 energy(sigma->0) = -124.37082668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5835900E-03 (-0.2551139E-04)
number of electron 166.0000014 magnetization
augmentation part 53.5521157 magnetization
Broyden mixing:
rms(total) = 0.21662E-02 rms(broyden)= 0.21640E-02
rms(prec ) = 0.29581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
3.6885 2.3907 2.1865 1.2719 1.0150 1.0150 0.8489 0.8489 0.7344 0.7344
0.5956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18152.60701109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.59078754
PAW double counting = 19360.45315790 -19603.33616289
entropy T*S EENTRO = 0.01247442
eigenvalues EBANDS = -1800.68224446
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36727193 eV
energy without entropy = -124.37974636 energy(sigma->0) = -124.37143008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3007178E-03 (-0.7732191E-05)
number of electron 166.0000014 magnetization
augmentation part 53.5521803 magnetization
Broyden mixing:
rms(total) = 0.11387E-02 rms(broyden)= 0.11371E-02
rms(prec ) = 0.15299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
4.6943 2.5004 2.4495 1.4002 1.4002 0.9563 0.9563 0.8450 0.8450 0.7216
0.7216 0.6013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18153.34703314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.59472319
PAW double counting = 19360.55326973 -19603.42038953
entropy T*S EENTRO = 0.01251456
eigenvalues EBANDS = -1799.96238411
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36757265 eV
energy without entropy = -124.38008722 energy(sigma->0) = -124.37174417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1304162E-03 (-0.2775670E-05)
number of electron 166.0000014 magnetization
augmentation part 53.5520813 magnetization
Broyden mixing:
rms(total) = 0.57235E-03 rms(broyden)= 0.57179E-03
rms(prec ) = 0.69783E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5640
5.5435 2.7011 2.3421 1.9787 1.0525 1.0525 0.9504 0.9504 0.8571 0.8571
0.7237 0.7237 0.5993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18153.83856092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.59742676
PAW double counting = 19362.04015289 -19604.89487187
entropy T*S EENTRO = 0.01252373
eigenvalues EBANDS = -1799.48610031
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36770307 eV
energy without entropy = -124.38022679 energy(sigma->0) = -124.37187764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2615689E-04 (-0.5904735E-06)
number of electron 166.0000014 magnetization
augmentation part 53.5521615 magnetization
Broyden mixing:
rms(total) = 0.29078E-03 rms(broyden)= 0.29060E-03
rms(prec ) = 0.34513E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5951
5.8675 2.8534 2.4176 2.0802 1.2299 1.0859 1.0859 0.9645 0.9645 0.8669
0.8669 0.7243 0.7243 0.5994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18153.97416808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.59717419
PAW double counting = 19362.53429345 -19605.39039210
entropy T*S EENTRO = 0.01251701
eigenvalues EBANDS = -1799.34888034
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36772923 eV
energy without entropy = -124.38024623 energy(sigma->0) = -124.37190156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.5714286E-05 (-0.2829541E-06)
number of electron 166.0000014 magnetization
augmentation part 53.5521615 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 318.36063742
Ewald energy TEWEN = 1999.87820946
-Hartree energ DENC = -18154.01212706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 725.59702079
PAW double counting = 19362.79704547 -19605.65402885
entropy T*S EENTRO = 0.01250380
eigenvalues EBANDS = -1799.30987574
atomic energy EATOM = 17027.96287978
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.36773494 eV
energy without entropy = -124.38023874 energy(sigma->0) = -124.37190287
--------------------------------------------------------------------------------------------------------
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)
1-105.3322 2-105.2612 3-104.9788 4-105.3748 5-105.7327
6-105.8036 7 -73.5822 8 -72.7564 9 -72.7726 10 -72.7626
11 -72.6932 12 -73.7688 13 -73.9714 14 -73.4343 15 -73.0822
16 -73.9434 17 -74.5107 18 -73.3932 19 -74.0959 20 -36.5055
21 -38.5376 22 -37.0077 23 -36.7408
E-fermi : 0.9321 XC(G=0): -7.6409 alpha+bet : -7.8883
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.8646 2.00000
2 -20.7150 2.00000
3 -20.6150 2.00000
4 -20.5171 2.00000
5 -20.5013 2.00000
6 -20.3845 2.00000
7 -20.3055 2.00000
8 -20.2673 2.00000
9 -20.1990 2.00000
10 -20.1554 2.00000
11 -20.1407 2.00000
12 -20.1186 2.00000
13 -20.0646 2.00000
14 -20.0303 2.00000
15 -20.0241 2.00000
16 -19.9437 2.00000
17 -19.9016 2.00000
18 -19.8041 2.00000
19 -19.7954 2.00000
20 -19.7746 2.00000
21 -19.7722 2.00000
22 -19.6999 2.00000
23 -19.6672 2.00000
24 -19.6238 2.00000
25 -19.5765 2.00000
26 -19.5499 2.00000
27 -19.5197 2.00000
28 -19.3758 2.00000
29 -19.3217 2.00000
30 -19.3093 2.00000
31 -18.5811 2.00000
32 -17.5091 2.00000
33 -17.4124 2.00000
34 -17.1819 2.00000
35 -16.2786 2.00000
36 -16.0679 2.00000
37 -15.7857 2.00000
38 -15.5379 2.00000
39 -15.2575 2.00000
40 -15.1338 2.00000
41 -14.9640 2.00000
42 -14.8891 2.00000
43 -14.3039 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
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-.574E+02 0.672E+02 0.597E+02 0.687E+02 -.769E+02 -.735E+02 -.111E+02 0.948E+01 0.138E+02 -.578E-03 0.636E-03 0.213E-02
0.450E+02 0.446E+02 -.519E+03 -.458E+02 -.463E+02 0.523E+03 0.973E+00 0.193E+01 -.349E+01 -.411E-03 -.296E-03 0.610E-03
-.393E+02 0.478E+02 0.439E+03 0.392E+02 -.505E+02 -.435E+03 0.642E-01 0.273E+01 -.348E+01 0.222E-03 -.938E-04 -.384E-03
0.604E+02 0.610E+02 0.104E+04 -.714E+02 -.721E+02 -.106E+04 0.110E+02 0.111E+02 0.187E+02 0.179E-03 0.149E-03 -.198E-02
0.640E+02 0.614E+02 -.775E+02 -.737E+02 -.707E+02 0.911E+02 0.982E+01 0.941E+01 -.134E+02 0.852E-04 0.207E-04 -.574E-03
0.516E+02 -.367E+02 0.433E+03 -.545E+02 0.360E+02 -.428E+03 0.300E+01 0.641E+00 -.394E+01 -.615E-04 0.224E-03 -.377E-03
-.336E+02 -.460E+02 0.448E+02 0.232E+02 0.425E+02 -.692E+02 0.104E+02 0.348E+01 0.246E+02 -.523E-03 -.647E-03 -.599E-03
-.578E+02 -.580E+02 0.102E+04 0.692E+02 0.696E+02 -.104E+04 -.115E+02 -.116E+02 0.177E+02 -.188E-03 -.153E-03 -.177E-02
-.125E+02 -.209E+02 -.987E+02 0.290E+02 0.431E+02 0.101E+03 -.172E+02 -.231E+02 -.146E+01 0.523E-03 0.626E-03 0.510E-03
-.259E+02 -.161E+02 0.797E+01 0.310E+02 0.176E+02 -.679E+01 -.481E+01 -.131E+01 -.129E+01 0.827E-05 -.369E-04 0.315E-03
-.359E+02 -.266E+02 -.721E+02 0.398E+02 0.293E+02 0.784E+02 -.381E+01 -.268E+01 -.648E+01 -.168E-03 -.139E-03 -.286E-03
0.370E+02 0.471E+02 -.290E+02 -.396E+02 -.504E+02 0.321E+02 0.327E+01 0.418E+01 -.400E+01 0.784E-04 0.114E-03 0.250E-03
0.219E+01 -.800E+01 0.143E+02 -.670E+01 0.669E+01 -.158E+02 0.451E+01 0.136E+01 0.161E+01 -.149E-03 -.903E-04 0.185E-03
-----------------------------------------------------------------------------------------------
-.285E+01 0.637E+01 -.184E+02 0.346E-13 0.275E-13 -.446E-12 0.290E+01 -.640E+01 0.184E+02 0.178E-03 0.521E-03 0.113E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.90696 2.98656 6.80333 -0.018169 0.248778 -0.340451
3.02898 3.09329 9.87354 -0.085942 -0.023172 0.050365
0.60813 0.68595 8.31741 -0.092512 -0.042414 0.065657
3.95676 4.15900 0.66236 0.128750 0.108562 -0.329647
1.55496 1.76331 17.70838 -0.039640 -0.025099 0.311827
1.42649 1.60493 2.53279 -0.192150 -0.220086 -0.499920
3.96296 3.99854 8.29688 -0.260426 -0.219569 -0.038867
1.65310 4.50100 6.58659 -0.189087 -0.114830 0.151421
1.64199 4.46883 10.05089 -0.048541 -0.071593 0.162237
4.39608 1.70827 10.07042 -0.016765 -0.121779 0.166895
4.37672 1.68509 6.65236 0.164434 -0.208638 -0.016544
2.02245 2.08302 8.38558 0.139168 0.243998 -0.107778
2.43247 0.74911 0.86500 -0.076131 0.063823 0.232602
0.17963 0.38073 17.36522 0.048137 0.042755 -0.042564
0.00760 0.21082 2.43121 0.140506 0.146168 0.218176
0.53426 2.62226 0.87345 0.056417 -0.066884 0.255024
2.84665 3.10348 2.27112 -0.045189 -0.022320 0.270753
2.93108 3.14099 17.42219 -0.045245 -0.041923 -0.064750
1.64734 1.87961 4.53290 -0.602814 -0.862441 0.508441
4.08500 3.47238 4.80628 0.318183 0.184886 -0.112994
3.30311 3.41491 3.07943 0.049423 0.073478 -0.113470
1.12662 1.21325 5.12912 0.678407 0.875969 -0.905401
3.38831 3.27435 4.58060 -0.010814 0.052330 0.178986
-----------------------------------------------------------------------------------
total drift: 0.049610 -0.025873 -0.015465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -124.3677349399 eV
energy without entropy= -124.3802387427 energy(sigma->0) = -124.37190287
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.865 0.864 10.127 11.856
2 0.895 0.883 10.108 11.886
3 0.779 0.804 10.148 11.730
4 0.779 0.824 10.160 11.763
5 0.881 0.891 10.113 11.886
6 0.820 0.835 10.138 11.793
7 1.258 2.876 0.004 4.138
8 1.272 2.768 0.003 4.043
9 1.278 2.752 0.003 4.033
10 1.278 2.752 0.003 4.034
11 1.270 2.783 0.003 4.056
12 1.259 2.882 0.004 4.144
13 1.260 2.861 0.003 4.124
14 1.278 2.756 0.003 4.037
15 1.268 2.797 0.003 4.068
16 1.260 2.859 0.003 4.122
17 1.252 2.909 0.008 4.168
18 1.276 2.761 0.003 4.040
19 1.257 2.842 0.007 4.106
20 0.152 0.001 0.000 0.154
21 0.152 0.006 0.000 0.158
22 0.132 0.005 0.000 0.137
23 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 22.08 41.71 60.85 124.64
total amount of memory used by VASP MPI-rank0 87189. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3238. 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): 76.553
User time (sec): 61.736
System time (sec): 14.817
Elapsed time (sec): 76.548
Maximum memory used (kb): 555980.
Average memory used (kb): N/A
Minor page faults: 196287
Major page faults: 0
Voluntary context switches: 991