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 2024.01.31 22:16:29
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 60
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 0.77 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE Sn_d 06Sep2000
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 C 08Apr2002
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= 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
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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
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
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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.501 0.500 0.526- 24 2.03 26 2.04 25 2.14 2 2.32
2 0.590 0.586 0.433- 7 1.53 3 1.54 6 1.54 1 2.32
3 0.588 0.682 0.470- 9 1.10 8 1.11 2 1.54 4 1.54
4 0.655 0.684 0.548- 11 1.10 10 1.10 3 1.54 5 1.56
5 0.721 0.606 0.530- 13 1.10 12 1.10 6 1.54 4 1.56
6 0.689 0.562 0.443- 14 1.10 15 1.11 5 1.54 2 1.54
7 0.554 0.577 0.339- 18 1.10 17 1.10 16 1.11 2 1.53
8 0.612 0.727 0.416- 3 1.11
9 0.521 0.705 0.488- 3 1.10
10 0.689 0.749 0.552- 4 1.10
11 0.620 0.674 0.611- 4 1.10
12 0.791 0.629 0.525- 5 1.10
13 0.718 0.558 0.585- 5 1.10
14 0.704 0.490 0.439- 6 1.10
15 0.725 0.593 0.386- 6 1.11
16 0.594 0.619 0.293- 7 1.11
17 0.484 0.599 0.333- 7 1.10
18 0.559 0.508 0.314- 7 1.10
19 0.391 0.392 0.468- 24 0.99
20 0.372 0.551 0.643- 25 0.99
21 0.541 0.416 0.667- 26 0.98
22 0.295 0.495 0.418- 27 0.97
23 0.321 0.519 0.519- 27 1.03
24 0.454 0.381 0.482- 19 0.99 1 2.03
25 0.387 0.565 0.581- 20 0.99 1 2.14
26 0.562 0.473 0.645- 21 0.98 1 2.04
27 0.293 0.472 0.478- 22 0.97 23 1.03
LATTYP: Found a simple cubic cell.
ALAT = 15.0000000000
Lattice vectors:
A1 = ( 15.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 15.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 3375.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.501447740 0.500117140 0.526177780
0.589739860 0.586354060 0.433321590
0.588066110 0.682219980 0.469561950
0.655128590 0.683968620 0.547669440
0.721202630 0.605885720 0.530197700
0.689287730 0.561959240 0.442939500
0.554014970 0.576600430 0.338603430
0.611798660 0.726989450 0.415522110
0.521051980 0.705021110 0.488201210
0.688903410 0.748940000 0.551850480
0.620134910 0.673775970 0.611304910
0.790672110 0.629095830 0.525403690
0.717968900 0.557528990 0.585039070
0.704286140 0.490327890 0.439003690
0.724774610 0.592996550 0.385641810
0.593651760 0.618986360 0.292816960
0.484364980 0.598657660 0.332930670
0.558656440 0.507784150 0.313890600
0.390598180 0.392052770 0.468187330
0.371698810 0.550516590 0.643310250
0.541077110 0.415538560 0.667285930
0.295163260 0.495103640 0.417636680
0.320716860 0.519058000 0.518914100
0.454441210 0.380948110 0.482076590
0.386735710 0.565166430 0.580938660
0.561569260 0.473057820 0.644830160
0.292811940 0.471737900 0.477939410
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
24 24
25 25
26 26
27 27
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.066666667 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 56
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 1721 max aug-charges IRDMAX= 6973
dimension x,y,z NGX = 80 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 160 NGYF= 160 NGZF= 160
support grid NGXF= 160 NGYF= 160 NGZF= 160
ions per type = 1 6 16 4
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 17.73, 17.73 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. 24.46 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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 -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= -0.514E-26a.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 12.01 1.00 16.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 78.0000 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 = 0.45E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.466318 0.881212 2.958615 0.217452
Thomas-Fermi vector in A = 1.456112
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 : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.50144774 0.50011714 0.52617778
0.58973986 0.58635406 0.43332159
0.58806611 0.68221998 0.46956195
0.65512859 0.68396862 0.54766944
0.72120263 0.60588572 0.53019770
0.68928773 0.56195924 0.44293950
0.55401497 0.57660043 0.33860343
0.61179866 0.72698945 0.41552211
0.52105198 0.70502111 0.48820121
0.68890341 0.74894000 0.55185048
0.62013491 0.67377597 0.61130491
0.79067211 0.62909583 0.52540369
0.71796890 0.55752899 0.58503907
0.70428614 0.49032789 0.43900369
0.72477461 0.59299655 0.38564181
0.59365176 0.61898636 0.29281696
0.48436498 0.59865766 0.33293067
0.55865644 0.50778415 0.31389060
0.39059818 0.39205277 0.46818733
0.37169881 0.55051659 0.64331025
0.54107711 0.41553856 0.66728593
0.29516326 0.49510364 0.41763668
0.32071686 0.51905800 0.51891410
0.45444121 0.38094811 0.48207659
0.38673571 0.56516643 0.58093866
0.56156926 0.47305782 0.64483016
0.29281194 0.47173790 0.47793941
position of ions in cartesian coordinates (Angst):
7.52171610 7.50175710 7.89266670
8.84609790 8.79531090 6.49982385
8.82099165 10.23329970 7.04342925
9.82692885 10.25952930 8.21504160
10.81803945 9.08828580 7.95296550
10.33931595 8.42938860 6.64409250
8.31022455 8.64900645 5.07905145
9.17697990 10.90484175 6.23283165
7.81577970 10.57531665 7.32301815
10.33355115 11.23410000 8.27775720
9.30202365 10.10663955 9.16957365
11.86008165 9.43643745 7.88105535
10.76953350 8.36293485 8.77558605
10.56429210 7.35491835 6.58505535
10.87161915 8.89494825 5.78462715
8.90477640 9.28479540 4.39225440
7.26547470 8.97986490 4.99396005
8.37984660 7.61676225 4.70835900
5.85897270 5.88079155 7.02280995
5.57548215 8.25774885 9.64965375
8.11615665 6.23307840 10.00928895
4.42744890 7.42655460 6.26455020
4.81075290 7.78587000 7.78371150
6.81661815 5.71422165 7.23114885
5.80103565 8.47749645 8.71407990
8.42353890 7.09586730 9.67245240
4.39217910 7.07606850 7.16909115
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 61445
maximum and minimum number of plane-waves per node : 61445 61445
maximum number of plane-waves: 61445
maximum index in each direction:
IXMAX= 24 IYMAX= 24 IZMAX= 24
IXMIN= -24 IYMIN= -24 IZMIN= -24
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 179035. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2938. kBytes
fftplans : 36847. kBytes
grid : 95027. kBytes
one-center: 419. kBytes
wavefun : 13804. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 49 NGZ = 49
(NGX =160 NGY =160 NGZ =160)
gives a total of 117649 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 78.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1631
Maximum index for augmentation-charges 1618 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.118
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.4893566E+03 (-0.2225162E+04)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9076.42592271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.58399900
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = -0.03247382
eigenvalues EBANDS = -729.72496485
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.35659951 eV
energy without entropy = 489.38907334 energy(sigma->0) = 489.36742412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4485649E+03 (-0.4208123E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9076.42592271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.58399900
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -1178.33391283
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.79172118 eV
energy without entropy = 40.78012536 energy(sigma->0) = 40.78785591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1857287E+03 (-0.1843955E+03)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9076.42592271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.58399900
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159687
eigenvalues EBANDS = -1364.06259832
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.93696327 eV
energy without entropy = -144.94856014 energy(sigma->0) = -144.94082889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1676284E+02 (-0.1669976E+02)
number of electron 78.0000000 magnetization
augmentation part 78.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9076.42592271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.58399900
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1380.82544013
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.69980614 eV
energy without entropy = -161.71140195 energy(sigma->0) = -161.70367141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4511211E+00 (-0.4508902E+00)
number of electron 77.9999941 magnetization
augmentation part 11.7902085 magnetization
Broyden mixing:
rms(total) = 0.21951E+01 rms(broyden)= 0.21931E+01
rms(prec ) = 0.25957E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9076.42592271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.58399900
PAW double counting = 3640.35666439 -3688.34086894
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1381.27656123
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.15092724 eV
energy without entropy = -162.16252305 energy(sigma->0) = -162.15479251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1553662E+02 (-0.4305155E+01)
number of electron 77.9999952 magnetization
augmentation part 10.9888133 magnetization
Broyden mixing:
rms(total) = 0.10096E+01 rms(broyden)= 0.10087E+01
rms(prec ) = 0.11285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0634
1.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9225.50418473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.11319448
PAW double counting = 4701.61039812 -4748.10475304
entropy T*S EENTRO = 0.02787518
eigenvalues EBANDS = -1226.69700421
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.61430775 eV
energy without entropy = -146.64218292 energy(sigma->0) = -146.62359947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1436549E+01 (-0.6013192E+00)
number of electron 77.9999949 magnetization
augmentation part 10.9317063 magnetization
Broyden mixing:
rms(total) = 0.60025E+00 rms(broyden)= 0.60014E+00
rms(prec ) = 0.65970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
1.1102 1.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9274.51298186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 294.51740731
PAW double counting = 5556.11910931 -5603.70126740
entropy T*S EENTRO = 0.03532278
eigenvalues EBANDS = -1177.57551522
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.17775864 eV
energy without entropy = -145.21308142 energy(sigma->0) = -145.18953290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.5871223E+00 (-0.1477078E+00)
number of electron 77.9999949 magnetization
augmentation part 10.9313212 magnetization
Broyden mixing:
rms(total) = 0.20012E+00 rms(broyden)= 0.19997E+00
rms(prec ) = 0.24117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4153
2.2467 0.9995 0.9995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9314.04772106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.54221671
PAW double counting = 6339.73879430 -6388.98337433
entropy T*S EENTRO = 0.02434388
eigenvalues EBANDS = -1137.80506226
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.59063631 eV
energy without entropy = -144.61498019 energy(sigma->0) = -144.59875093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1215621E+00 (-0.2736605E-01)
number of electron 77.9999950 magnetization
augmentation part 10.9018789 magnetization
Broyden mixing:
rms(total) = 0.77566E-01 rms(broyden)= 0.77417E-01
rms(prec ) = 0.11055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
2.2752 1.3849 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9334.78096240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.45074712
PAW double counting = 6606.74690130 -6656.34864656
entropy T*S EENTRO = 0.02894248
eigenvalues EBANDS = -1117.50622256
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46907418 eV
energy without entropy = -144.49801666 energy(sigma->0) = -144.47872168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1222520E-01 (-0.1845638E-01)
number of electron 77.9999949 magnetization
augmentation part 10.8956682 magnetization
Broyden mixing:
rms(total) = 0.96750E-01 rms(broyden)= 0.96194E-01
rms(prec ) = 0.12927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1971
2.2457 1.5481 0.9040 0.9040 0.3835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9343.87654738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.65234298
PAW double counting = 6641.89757379 -6691.55512211
entropy T*S EENTRO = 0.03142631
eigenvalues EBANDS = -1108.54668900
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.45684898 eV
energy without entropy = -144.48827529 energy(sigma->0) = -144.46732442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1410357E-01 (-0.1198922E-01)
number of electron 77.9999950 magnetization
augmentation part 10.9006320 magnetization
Broyden mixing:
rms(total) = 0.52055E-01 rms(broyden)= 0.51069E-01
rms(prec ) = 0.76564E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.2585 1.5046 1.0237 0.9704 0.9704 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9346.72502453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.68985834
PAW double counting = 6640.28103957 -6689.93073801
entropy T*S EENTRO = 0.03644618
eigenvalues EBANDS = -1105.73449340
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.44274541 eV
energy without entropy = -144.47919160 energy(sigma->0) = -144.45489414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.4654270E-02 (-0.2334315E-02)
number of electron 77.9999950 magnetization
augmentation part 10.8975772 magnetization
Broyden mixing:
rms(total) = 0.21926E-01 rms(broyden)= 0.21821E-01
rms(prec ) = 0.47451E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.3427 2.3427 1.1469 1.1469 0.8392 0.8392 0.2795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9352.85642182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.79226815
PAW double counting = 6633.43412586 -6683.04841997
entropy T*S EENTRO = 0.03148313
eigenvalues EBANDS = -1099.73129293
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.43809114 eV
energy without entropy = -144.46957427 energy(sigma->0) = -144.44858552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1949285E-02 (-0.1142372E-02)
number of electron 77.9999950 magnetization
augmentation part 10.9009206 magnetization
Broyden mixing:
rms(total) = 0.24152E-01 rms(broyden)= 0.24117E-01
rms(prec ) = 0.37481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
2.5773 2.5773 0.9914 0.9914 0.9817 0.9693 0.9693 0.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9362.60314601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.90334375
PAW double counting = 6614.87802546 -6664.41787771
entropy T*S EENTRO = 0.03180133
eigenvalues EBANDS = -1090.16845512
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.43614186 eV
energy without entropy = -144.46794319 energy(sigma->0) = -144.44674230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2296406E-02 (-0.1338806E-02)
number of electron 77.9999950 magnetization
augmentation part 10.8996417 magnetization
Broyden mixing:
rms(total) = 0.13817E-01 rms(broyden)= 0.13610E-01
rms(prec ) = 0.23057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4045
3.2011 2.5115 1.5956 1.3570 0.9813 0.9813 0.8658 0.8658 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9368.51402828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.98140802
PAW double counting = 6605.03061582 -6654.49758867
entropy T*S EENTRO = 0.03649593
eigenvalues EBANDS = -1084.41550751
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.43843826 eV
energy without entropy = -144.47493419 energy(sigma->0) = -144.45060357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.6871248E-02 (-0.4516421E-03)
number of electron 77.9999950 magnetization
augmentation part 10.8996722 magnetization
Broyden mixing:
rms(total) = 0.10393E-01 rms(broyden)= 0.10325E-01
rms(prec ) = 0.15066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
4.2304 2.4560 2.0124 1.0267 1.0267 1.1731 1.1731 0.8556 0.8556 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9373.61484037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.02292593
PAW double counting = 6600.67304048 -6650.08350746
entropy T*S EENTRO = 0.03625137
eigenvalues EBANDS = -1079.41934590
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.44530951 eV
energy without entropy = -144.48156088 energy(sigma->0) = -144.45739330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4945374E-02 (-0.2102117E-03)
number of electron 77.9999950 magnetization
augmentation part 10.8991135 magnetization
Broyden mixing:
rms(total) = 0.79559E-02 rms(broyden)= 0.78779E-02
rms(prec ) = 0.11227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4845
4.6263 2.4471 1.7939 1.2507 1.1303 1.1303 0.9885 0.9885 0.8468 0.8468
0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9375.86053732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.03703088
PAW double counting = 6600.03878337 -6649.43811647
entropy T*S EENTRO = 0.03634269
eigenvalues EBANDS = -1077.20392449
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.45025489 eV
energy without entropy = -144.48659758 energy(sigma->0) = -144.46236912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.4394103E-02 (-0.1235254E-03)
number of electron 77.9999950 magnetization
augmentation part 10.8997677 magnetization
Broyden mixing:
rms(total) = 0.71824E-02 rms(broyden)= 0.70907E-02
rms(prec ) = 0.96705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6068
5.6488 2.6448 2.2583 1.7072 1.1517 0.9874 0.9874 0.9494 0.9494 0.8579
0.8579 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9376.15602053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.02218002
PAW double counting = 6600.62651770 -6650.03685575
entropy T*S EENTRO = 0.03593080
eigenvalues EBANDS = -1076.88656766
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.45464899 eV
energy without entropy = -144.49057978 energy(sigma->0) = -144.46662592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5096952E-02 (-0.7037157E-04)
number of electron 77.9999950 magnetization
augmentation part 10.8998075 magnetization
Broyden mixing:
rms(total) = 0.24166E-02 rms(broyden)= 0.23334E-02
rms(prec ) = 0.37347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6717
6.3946 3.0831 2.3297 1.7253 1.1656 1.1656 1.0212 1.0212 0.9673 0.9673
0.8053 0.8053 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9376.91033848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.01693871
PAW double counting = 6602.64020441 -6652.05410051
entropy T*S EENTRO = 0.03648406
eigenvalues EBANDS = -1076.12910057
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.45974594 eV
energy without entropy = -144.49623000 energy(sigma->0) = -144.47190730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2582971E-02 (-0.2649503E-04)
number of electron 77.9999950 magnetization
augmentation part 10.8996307 magnetization
Broyden mixing:
rms(total) = 0.20364E-02 rms(broyden)= 0.20220E-02
rms(prec ) = 0.28891E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7358
7.2472 3.3859 2.3498 2.0015 0.2806 1.1020 1.1020 0.9942 0.9942 1.1460
1.1460 0.9424 0.8049 0.8049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9377.02325333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.01119910
PAW double counting = 6603.55790040 -6652.97388403
entropy T*S EENTRO = 0.03631040
eigenvalues EBANDS = -1076.01076789
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46232891 eV
energy without entropy = -144.49863931 energy(sigma->0) = -144.47443238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1445060E-02 (-0.1107002E-04)
number of electron 77.9999950 magnetization
augmentation part 10.8997034 magnetization
Broyden mixing:
rms(total) = 0.84044E-03 rms(broyden)= 0.81719E-03
rms(prec ) = 0.13307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8049
7.6555 3.9962 2.3383 2.3383 1.6148 0.2806 1.1473 1.1473 0.9947 0.9947
1.0276 1.0276 0.8814 0.8142 0.8142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9377.09789207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.00815379
PAW double counting = 6603.69098931 -6653.10744129
entropy T*S EENTRO = 0.03646032
eigenvalues EBANDS = -1075.93421048
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46377397 eV
energy without entropy = -144.50023430 energy(sigma->0) = -144.47592741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7685921E-03 (-0.5310178E-05)
number of electron 77.9999950 magnetization
augmentation part 10.8996282 magnetization
Broyden mixing:
rms(total) = 0.41724E-03 rms(broyden)= 0.41543E-03
rms(prec ) = 0.71150E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8379
8.0183 4.4942 2.5294 2.5294 1.5478 0.2806 1.1081 1.1081 0.9845 0.9845
1.1869 1.1869 0.9314 0.9314 0.7927 0.7927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9377.10866523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.00699966
PAW double counting = 6603.39038803 -6652.80615115
entropy T*S EENTRO = 0.03638856
eigenvalues EBANDS = -1075.92366887
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46454256 eV
energy without entropy = -144.50093112 energy(sigma->0) = -144.47667208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2761985E-03 (-0.1203706E-05)
number of electron 77.9999950 magnetization
augmentation part 10.8996122 magnetization
Broyden mixing:
rms(total) = 0.45619E-03 rms(broyden)= 0.45295E-03
rms(prec ) = 0.64641E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8864
8.3016 4.9797 2.7552 2.5127 1.7087 1.7087 0.2806 1.1343 1.1343 0.9946
0.9946 1.0673 1.0673 0.9151 0.9151 0.7998 0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9377.10729635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.00647507
PAW double counting = 6603.18552214 -6652.60135977
entropy T*S EENTRO = 0.03642920
eigenvalues EBANDS = -1075.92475550
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46481876 eV
energy without entropy = -144.50124797 energy(sigma->0) = -144.47696183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1497132E-03 (-0.8746491E-06)
number of electron 77.9999950 magnetization
augmentation part 10.8995956 magnetization
Broyden mixing:
rms(total) = 0.29489E-03 rms(broyden)= 0.28971E-03
rms(prec ) = 0.39123E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
8.3777 5.2549 2.9440 2.4576 2.0668 0.2806 1.4748 1.1028 1.1028 1.0064
1.0064 1.2243 1.1704 0.9883 0.9883 0.8128 0.8086 0.8086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9377.11171913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.00644222
PAW double counting = 6603.10091610 -6652.51683823
entropy T*S EENTRO = 0.03637079
eigenvalues EBANDS = -1075.92030667
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46496848 eV
energy without entropy = -144.50133926 energy(sigma->0) = -144.47709207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5221620E-04 (-0.2446255E-06)
number of electron 77.9999950 magnetization
augmentation part 10.8996065 magnetization
Broyden mixing:
rms(total) = 0.11890E-03 rms(broyden)= 0.11798E-03
rms(prec ) = 0.18905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
8.5852 5.5874 3.2989 2.5326 2.2526 0.2806 1.4599 1.4599 1.4235 1.0921
1.0921 1.0003 1.0003 1.0011 1.0011 0.9580 0.8121 0.8121 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9377.12122408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.00657569
PAW double counting = 6603.09843194 -6652.51432712
entropy T*S EENTRO = 0.03637827
eigenvalues EBANDS = -1075.91102184
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46502069 eV
energy without entropy = -144.50139896 energy(sigma->0) = -144.47714678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3301491E-04 (-0.1189917E-06)
number of electron 77.9999950 magnetization
augmentation part 10.8996113 magnetization
Broyden mixing:
rms(total) = 0.10478E-03 rms(broyden)= 0.10438E-03
rms(prec ) = 0.14508E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9540
8.6604 5.9068 3.8071 2.6092 2.4682 1.8626 0.2806 1.4280 1.2751 1.2751
1.0753 1.0753 1.0007 1.0007 0.9920 0.9920 0.8099 0.8099 0.9008 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9377.12546260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.00645155
PAW double counting = 6603.10997144 -6652.52588742
entropy T*S EENTRO = 0.03638229
eigenvalues EBANDS = -1075.90667539
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46505371 eV
energy without entropy = -144.50143600 energy(sigma->0) = -144.47718114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1220833E-04 (-0.6564484E-07)
number of electron 77.9999950 magnetization
augmentation part 10.8996071 magnetization
Broyden mixing:
rms(total) = 0.52453E-04 rms(broyden)= 0.51808E-04
rms(prec ) = 0.76053E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
8.7303 6.1493 4.1578 2.6622 2.4382 2.0606 0.2806 1.4624 1.4624 1.2949
1.0916 1.0916 1.0014 1.0014 1.1190 1.0055 1.0055 0.8103 0.8103 0.8616
0.8616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9377.13020602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.00646800
PAW double counting = 6603.15263754 -6652.56863209
entropy T*S EENTRO = 0.03637528
eigenvalues EBANDS = -1075.90187507
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46506592 eV
energy without entropy = -144.50144120 energy(sigma->0) = -144.47719101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.6662887E-05 (-0.2928016E-07)
number of electron 77.9999950 magnetization
augmentation part 10.8996071 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73818820
Ewald energy TEWEN = 5347.62326145
-Hartree energ DENC = -9377.13186161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.00647312
PAW double counting = 6603.14898875 -6652.56500247
entropy T*S EENTRO = 0.03637985
eigenvalues EBANDS = -1075.90021667
atomic energy EATOM = 4704.57871679
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.46507258 eV
energy without entropy = -144.50145243 energy(sigma->0) = -144.47719920
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215
(the norm of the test charge is 1.0000)
1-111.4607 2 -59.6280 3 -58.6669 4 -58.3387 5 -58.2738
6 -58.6956 7 -58.7178 8 -41.7780 9 -41.8061 10 -41.4859
11 -41.4004 12 -41.4396 13 -41.2723 14 -41.8174 15 -41.7994
16 -41.9450 17 -42.0109 18 -41.9173 19 -42.9706 20 -43.9237
21 -43.8057 22 -43.8310 23 -42.3685 24 -79.4058 25 -79.7671
26 -79.5265 27 -79.4851
E-fermi : -5.9947 XC(G=0): -0.9781 alpha+bet : -0.5049
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.2131 2.00000
2 -26.1616 2.00000
3 -25.8696 2.00000
4 -25.8501 2.00000
5 -25.8094 2.00000
6 -24.2706 2.00000
7 -23.4291 2.00000
8 -23.0251 2.00000
9 -22.7172 2.00000
10 -21.0259 2.00000
11 -18.5903 2.00000
12 -17.6209 2.00000
13 -16.2469 2.00000
14 -13.8539 2.00000
15 -13.5871 2.00000
16 -12.5536 2.00000
17 -12.2590 2.00000
18 -11.5608 2.00000
19 -11.4674 2.00000
20 -10.8343 2.00000
21 -10.6306 2.00000
22 -10.4248 2.00000
23 -10.3482 2.00000
24 -9.9584 2.00000
25 -9.2369 2.00000
26 -8.9970 2.00000
27 -8.3687 2.00000
28 -8.3324 2.00000
29 -8.3054 2.00000
30 -8.0992 2.00000
31 -7.8961 2.00000
32 -7.5224 2.00000
33 -7.4134 2.00000
34 -7.2902 2.00000
35 -7.0341 2.00000
36 -6.5286 2.00105
37 -6.2997 2.05304
38 -6.1791 2.03007
39 -6.1336 1.91584
40 -2.4926 -0.00000
41 -0.7375 -0.00000
42 -0.4859 0.00000
43 -0.3461 0.00000
44 0.0148 0.00000
45 0.3284 0.00000
46 0.4358 0.00000
47 0.4705 0.00000
48 0.6131 0.00000
49 0.6506 0.00000
50 0.7125 0.00000
51 0.7483 0.00000
52 0.8433 0.00000
53 1.0823 0.00000
54 1.1526 0.00000
55 1.2101 0.00000
56 1.2402 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-25.461 -0.017 -0.050 -0.009 -0.008 7.793 0.008 0.024
-0.017 -25.415 -0.009 0.042 0.006 0.008 7.771 0.004
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0.024 0.004 7.772 0.001 -0.008 -0.010 -0.002 2.321
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.73819 7.73819 7.73819
Ewald 2882.35752 1198.83433 1266.42749 885.19320 -6.30858 186.89747
Hartree 4170.99191 2626.72358 2579.41710 776.15653 -17.74278 107.34305
E(xc) -329.94456 -330.09175 -329.68037 0.25285 0.06903 0.30852
Local -8000.91776 -4765.20807 -4767.88897 -1649.70955 8.99560 -293.58834
n-local -104.97317 -103.22067 -100.52592 2.38980 -0.08103 0.89067
augment 209.22157 208.31062 206.83198 -1.34097 1.36341 -0.12665
Kinetic 1158.43568 1150.64125 1130.47672 -13.86182 13.89965 0.96248
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0906187 -6.2725338 -7.2037834 -0.9199718 0.1953005 2.6871985
in kB -3.3660529 -2.9776923 -3.4197744 -0.4367283 0.0927129 1.2756648
external PRESSURE = -3.2545065 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3375.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
15.000000000 15.000000000 15.000000000 0.066666667 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.531E+01 0.106E+03 -.738E+00 -.203E+01 -.106E+03 -.111E+01 -.356E+01 -.322E+00 0.289E+01 0.252E-03 -.404E-04 0.118E-04
-.189E+02 -.208E+02 0.118E+03 0.199E+02 0.217E+02 -.119E+03 -.872E+00 -.701E+00 0.408E+00 0.291E-04 -.372E-05 0.870E-04
0.363E+02 -.244E+03 0.488E+02 -.363E+02 0.245E+03 -.481E+02 0.672E-01 -.669E+00 -.661E+00 0.919E-04 -.641E-04 0.489E-04
-.893E+02 -.199E+03 -.131E+03 0.897E+02 0.199E+03 0.132E+03 -.525E+00 -.114E+00 -.581E+00 -.104E-04 -.119E-03 -.707E-04
-.234E+03 -.171E+02 -.884E+02 0.235E+03 0.171E+02 0.892E+02 -.499E+00 0.556E-01 -.824E+00 -.196E-03 0.523E-04 -.493E-04
-.210E+03 0.766E+02 0.115E+03 0.211E+03 -.769E+02 -.114E+03 -.694E+00 0.291E+00 -.624E+00 -.652E-04 0.738E-04 0.738E-04
0.301E+02 -.155E+02 0.252E+03 -.301E+02 0.153E+02 -.252E+03 -.113E+00 0.142E+00 0.534E+00 -.110E-04 -.799E-05 -.161E-04
-.188E+02 -.814E+02 0.575E+02 0.204E+02 0.845E+02 -.613E+02 -.167E+01 -.329E+01 0.382E+01 0.741E-05 -.140E-04 -.254E-05
0.617E+02 -.709E+02 -.845E+01 -.669E+02 0.728E+02 0.989E+01 0.510E+01 -.179E+01 -.143E+01 0.280E-05 -.126E-04 0.380E-05
-.431E+02 -.855E+02 -.203E+02 0.456E+02 0.904E+02 0.207E+02 -.253E+01 -.489E+01 -.363E+00 -.112E-04 -.243E-04 -.470E-05
0.104E+02 -.324E+02 -.832E+02 -.130E+02 0.317E+02 0.881E+02 0.260E+01 0.734E+00 -.485E+01 -.450E-05 -.143E-04 -.103E-04
-.925E+02 -.243E+02 -.653E+01 0.976E+02 0.259E+02 0.621E+01 -.522E+01 -.172E+01 0.294E+00 -.522E-04 0.668E-05 -.611E-05
-.465E+02 0.378E+02 -.658E+02 0.463E+02 -.415E+02 0.701E+02 0.236E+00 0.371E+01 -.424E+01 -.381E-04 0.858E-05 -.112E-04
-.541E+02 0.769E+02 0.228E+02 0.552E+02 -.823E+02 -.231E+02 -.121E+01 0.540E+01 0.315E+00 -.225E-04 -.474E-05 -.138E-05
-.684E+02 -.195E+02 0.707E+02 0.708E+02 0.216E+02 -.747E+02 -.262E+01 -.215E+01 0.405E+01 -.197E-04 0.854E-05 0.102E-05
-.284E+02 -.393E+02 0.812E+02 0.312E+02 0.422E+02 -.844E+02 -.281E+01 -.303E+01 0.338E+01 0.413E-05 0.108E-04 -.734E-05
0.651E+02 -.292E+02 0.540E+02 -.704E+02 0.308E+02 -.545E+02 0.522E+01 -.167E+01 0.514E+00 -.302E-04 0.810E-05 -.108E-04
-.466E+01 0.590E+02 0.697E+02 0.495E+01 -.642E+02 -.716E+02 -.341E+00 0.520E+01 0.193E+01 -.185E-05 -.311E-04 -.834E-05
0.919E+02 0.475E+02 0.375E+02 -.993E+02 -.463E+02 -.388E+02 0.735E+01 -.107E+01 0.161E+01 0.268E-04 0.129E-04 -.839E-06
0.552E+02 0.126E+01 -.119E+03 -.566E+02 -.282E+01 0.126E+03 0.191E+01 0.157E+01 -.735E+01 -.124E-04 -.218E-04 0.114E-03
0.123E+02 0.105E+03 -.791E+02 -.147E+02 -.112E+03 0.819E+02 0.239E+01 0.710E+01 -.296E+01 0.117E-04 0.226E-04 0.506E-05
0.388E+02 -.268E+02 0.104E+03 -.389E+02 0.297E+02 -.112E+03 -.170E+00 -.278E+01 0.773E+01 0.859E-05 -.460E-04 0.921E-04
0.443E+02 -.439E+02 -.283E+02 -.422E+02 0.478E+02 0.319E+02 -.233E+01 -.422E+01 -.389E+01 -.621E-04 -.106E-03 -.939E-04
0.517E+02 0.443E+03 0.118E+03 -.260E+02 -.468E+03 -.118E+03 -.253E+02 0.263E+02 -.462E+00 0.187E-03 -.130E-03 -.129E-04
0.280E+03 -.225E+03 -.189E+03 -.283E+03 0.245E+03 0.163E+03 0.348E+01 -.199E+02 0.256E+02 0.472E-04 -.659E-04 0.141E-03
-.174E+03 0.111E+03 -.394E+03 0.197E+03 -.811E+02 0.401E+03 -.223E+02 -.302E+02 -.734E+01 -.428E-04 -.929E-04 0.121E-03
0.328E+03 0.104E+03 0.646E+02 -.345E+03 -.138E+03 -.461E+02 0.164E+02 0.340E+02 -.187E+02 0.642E-04 -.231E-04 -.302E-04
-----------------------------------------------------------------------------------------------
0.280E+02 -.602E+01 0.127E+01 -.114E-12 -.284E-13 0.213E-12 -.280E+02 0.602E+01 -.126E+01 0.152E-03 -.618E-03 0.362E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.52172 7.50176 7.89267 -0.278464 -0.298544 1.039684
8.84610 8.79531 6.49982 0.113268 0.150749 -0.099396
8.82099 10.23330 7.04343 0.022443 -0.011657 0.111341
9.82693 10.25953 8.21504 -0.077118 -0.011649 -0.040514
10.81804 9.08829 7.95297 -0.090424 0.013233 0.010996
10.33932 8.42939 6.64409 -0.015669 -0.037680 0.113942
8.31022 8.64901 5.07905 -0.077225 -0.053487 0.030388
9.17698 10.90484 6.23283 -0.080758 -0.160997 0.018287
7.81578 10.57532 7.32302 -0.037998 0.106358 0.012466
10.33355 11.23410 8.27776 -0.030613 -0.046679 0.027731
9.30202 10.10664 9.16957 0.023390 0.020782 0.036485
11.86008 9.43644 7.88106 -0.068176 -0.067151 -0.030914
10.76953 8.36293 8.77559 0.029386 -0.010186 0.068013
10.56429 7.35492 6.58506 -0.052566 -0.047674 0.027742
10.87162 8.89495 5.78463 -0.246071 -0.051534 0.037867
8.90478 9.28480 4.39225 -0.009568 -0.048027 0.156093
7.26547 8.97986 4.99396 -0.058082 -0.019004 -0.026830
8.37985 7.61676 4.70836 -0.044046 -0.033729 0.009517
5.85897 5.88079 7.02281 -0.030387 0.136314 0.286186
5.57548 8.25775 9.64965 0.540486 -0.000349 -0.541449
8.11616 6.23308 10.00929 0.001571 -0.004522 -0.082971
4.42745 7.42655 6.26455 -0.236779 0.143870 -0.051711
4.81075 7.78587 7.78371 -0.207118 -0.349963 -0.214151
6.81662 5.71422 7.23115 0.463175 0.587343 0.022232
5.80104 8.47750 8.71408 0.627796 0.097875 -0.038078
8.42354 7.09587 9.67245 -0.064315 0.082439 -0.587339
4.39218 7.07607 7.16909 -0.116139 -0.086132 -0.295617
-----------------------------------------------------------------------------------
total drift: -0.002480 0.001375 0.010818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -144.4650725790 eV
energy without entropy= -144.5014524317 energy(sigma->0) = -144.47719920
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.936 0.863 10.037 11.836
2 0.673 1.367 0.029 2.069
3 0.673 1.477 0.030 2.179
4 0.668 1.478 0.028 2.174
5 0.668 1.481 0.028 2.177
6 0.672 1.473 0.029 2.174
7 0.673 1.499 0.026 2.197
8 0.164 0.002 0.000 0.166
9 0.166 0.002 0.000 0.168
10 0.166 0.002 0.000 0.168
11 0.166 0.002 0.000 0.168
12 0.166 0.002 0.000 0.168
13 0.166 0.002 0.000 0.168
14 0.165 0.002 0.000 0.168
15 0.163 0.002 0.000 0.165
16 0.162 0.002 0.000 0.164
17 0.165 0.002 0.000 0.167
18 0.164 0.002 0.000 0.167
19 0.145 0.006 0.000 0.152
20 0.151 0.005 0.000 0.156
21 0.155 0.006 0.000 0.161
22 0.159 0.006 0.000 0.165
23 0.135 0.006 0.000 0.141
24 1.264 2.842 0.009 4.115
25 1.253 2.871 0.008 4.132
26 1.260 2.857 0.009 4.127
27 1.250 2.932 0.013 4.195
--------------------------------------------------
tot 12.55 21.19 10.25 43.99
total amount of memory used by VASP MPI-rank0 179035. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2938. kBytes
fftplans : 36847. kBytes
grid : 95027. kBytes
one-center: 419. kBytes
wavefun : 13804. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 29.319
User time (sec): 23.260
System time (sec): 6.059
Elapsed time (sec): 38.590
Maximum memory used (kb): 576864.
Average memory used (kb): N/A
Minor page faults: 195501
Major page faults: 0
Voluntary context switches: 10781