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 2024.01.30 23:03:37
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 0.75
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 N 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
POTCAR: PAW_PBE N 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
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
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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.511 0.510 0.523- 31 1.93 32 1.99 2 2.19 34 2.26
2 0.578 0.606 0.436- 7 1.52 3 1.53 6 1.53 1 2.19
3 0.581 0.698 0.482- 11 1.10 10 1.10 2 1.53 4 1.53
4 0.657 0.691 0.550- 12 1.10 13 1.10 3 1.53 5 1.55
5 0.719 0.615 0.516- 14 1.10 15 1.10 6 1.54 4 1.55
6 0.676 0.582 0.429- 16 1.10 17 1.11 2 1.53 5 1.54
7 0.529 0.606 0.347- 19 1.10 20 1.10 18 1.10 2 1.52
8 0.505 0.520 0.735- 25 1.09 27 1.09 26 1.10 34 1.45
9 0.617 0.417 0.686- 29 1.09 30 1.09 28 1.10 34 1.45
10 0.598 0.747 0.430- 3 1.10
11 0.517 0.719 0.511- 3 1.10
12 0.691 0.754 0.558- 4 1.10
13 0.630 0.673 0.616- 4 1.10
14 0.787 0.639 0.504- 5 1.10
15 0.723 0.561 0.565- 5 1.10
16 0.689 0.511 0.415- 6 1.10
17 0.704 0.619 0.371- 6 1.11
18 0.561 0.653 0.301- 7 1.10
19 0.459 0.627 0.354- 7 1.10
20 0.530 0.539 0.316- 7 1.10
21 0.456 0.368 0.466- 31 0.98
22 0.359 0.547 0.598- 32 0.98
23 0.299 0.411 0.398- 33 1.02
24 0.360 0.446 0.509- 33 1.17
25 0.466 0.579 0.719- 8 1.09
26 0.457 0.469 0.757- 8 1.10
27 0.544 0.537 0.795- 8 1.09
28 0.661 0.433 0.743- 9 1.10
29 0.661 0.397 0.631- 9 1.09
30 0.578 0.359 0.705- 9 1.09
31 0.516 0.390 0.478- 21 0.98 1 1.93
32 0.385 0.548 0.538- 22 0.98 1 1.99
33 0.336 0.397 0.454- 23 1.02 24 1.17
34 0.564 0.494 0.663- 8 1.45 9 1.45 1 2.26
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)
0.511134510 0.510347320 0.523003950
0.577571480 0.606431390 0.435607750
0.580956420 0.697577510 0.481633590
0.656559290 0.690559540 0.550147420
0.718881750 0.615399450 0.515611790
0.676489800 0.581534910 0.428779710
0.528523900 0.605517410 0.347125900
0.505149660 0.519913570 0.735412220
0.617323680 0.417118130 0.685726120
0.598359500 0.746978160 0.429905200
0.517269450 0.719460020 0.510523150
0.691162050 0.754412870 0.558125270
0.629805300 0.672562150 0.615804630
0.787232990 0.638701190 0.504488460
0.722767850 0.561480570 0.564930690
0.689091170 0.510604820 0.415262590
0.703701180 0.618665430 0.371240210
0.561367930 0.652610610 0.301276770
0.458864740 0.626706430 0.354250970
0.529662470 0.539414300 0.315663620
0.455539980 0.368354470 0.465608630
0.359146200 0.546600730 0.598120190
0.299125790 0.410564830 0.398237140
0.359980070 0.445806440 0.509119150
0.466334950 0.579158480 0.719093880
0.457457790 0.468879700 0.757173660
0.544044700 0.537187490 0.794557140
0.660509430 0.432881570 0.742507640
0.660960610 0.396800380 0.631197190
0.577951060 0.358940560 0.705155750
0.516263900 0.389886770 0.477648190
0.384938800 0.548361790 0.537888630
0.335842750 0.397236080 0.453506510
0.563645160 0.494392760 0.663038250
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
28 28
29 29
30 30
31 31
32 32
33 33
34 34
----------------------------------------------------------------------------------------
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= 64
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 512000
max r-space proj IRMAX = 2896 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 8 21 3 1
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
ROPT = -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 14.00
Ionic Valenz
ZVAL = 14.00 4.00 1.00 6.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.41 0.77 0.32 0.73 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 90.0000 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 = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 99.26 669.87
Fermi-wavevector in a.u.,A,eV,Ry = 0.489100 0.924265 3.254771 0.239219
Thomas-Fermi vector in A = 1.491258
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 19
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)
0.51113451 0.51034732 0.52300395
0.57757148 0.60643139 0.43560775
0.58095642 0.69757751 0.48163359
0.65655929 0.69055954 0.55014742
0.71888175 0.61539945 0.51561179
0.67648980 0.58153491 0.42877971
0.52852390 0.60551741 0.34712590
0.50514966 0.51991357 0.73541222
0.61732368 0.41711813 0.68572612
0.59835950 0.74697816 0.42990520
0.51726945 0.71946002 0.51052315
0.69116205 0.75441287 0.55812527
0.62980530 0.67256215 0.61580463
0.78723299 0.63870119 0.50448846
0.72276785 0.56148057 0.56493069
0.68909117 0.51060482 0.41526259
0.70370118 0.61866543 0.37124021
0.56136793 0.65261061 0.30127677
0.45886474 0.62670643 0.35425097
0.52966247 0.53941430 0.31566362
0.45553998 0.36835447 0.46560863
0.35914620 0.54660073 0.59812019
0.29912579 0.41056483 0.39823714
0.35998007 0.44580644 0.50911915
0.46633495 0.57915848 0.71909388
0.45745779 0.46887970 0.75717366
0.54404470 0.53718749 0.79455714
0.66050943 0.43288157 0.74250764
0.66096061 0.39680038 0.63119719
0.57795106 0.35894056 0.70515575
0.51626390 0.38988677 0.47764819
0.38493880 0.54836179 0.53788863
0.33584275 0.39723608 0.45350651
0.56364516 0.49439276 0.66303825
position of ions in cartesian coordinates (Angst):
7.66701765 7.65520980 7.84505925
8.66357220 9.09647085 6.53411625
8.71434630 10.46366265 7.22450385
9.84838935 10.35839310 8.25221130
10.78322625 9.23099175 7.73417685
10.14734700 8.72302365 6.43169565
7.92785850 9.08276115 5.20688850
7.57724490 7.79870355 11.03118330
9.25985520 6.25677195 10.28589180
8.97539250 11.20467240 6.44857800
7.75904175 10.79190030 7.65784725
10.36743075 11.31619305 8.37187905
9.44707950 10.08843225 9.23706945
11.80849485 9.58051785 7.56732690
10.84151775 8.42220855 8.47396035
10.33636755 7.65907230 6.22893885
10.55551770 9.27998145 5.56860315
8.42051895 9.78915915 4.51915155
6.88297110 9.40059645 5.31376455
7.94493705 8.09121450 4.73495430
6.83309970 5.52531705 6.98412945
5.38719300 8.19901095 8.97180285
4.48688685 6.15847245 5.97355710
5.39970105 6.68709660 7.63678725
6.99502425 8.68737720 10.78640820
6.86186685 7.03319550 11.35760490
8.16067050 8.05781235 11.91835710
9.90764145 6.49322355 11.13761460
9.91440915 5.95200570 9.46795785
8.66926590 5.38410840 10.57733625
7.74395850 5.84830155 7.16472285
5.77408200 8.22542685 8.06832945
5.03764125 5.95854120 6.80259765
8.45467740 7.41589140 9.94557375
--------------------------------------------------------------------------------------------------------
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 190849. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4366. kBytes
fftplans : 36847. kBytes
grid : 103321. kBytes
one-center: 528. kBytes
wavefun : 15787. 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 90.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2767
Maximum index for augmentation-charges 1663 (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) : 0.7167494E+03 (-0.2415530E+04)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10519.39062000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.44672594
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = -0.02133102
eigenvalues EBANDS = -649.21076214
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 716.74938459 eV
energy without entropy = 716.77071561 energy(sigma->0) = 716.75649493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6358992E+03 (-0.6016724E+03)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10519.39062000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.44672594
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01193399
eigenvalues EBANDS = -1285.14327253
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.85013920 eV
energy without entropy = 80.83820521 energy(sigma->0) = 80.84616120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2576386E+03 (-0.2559174E+03)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10519.39062000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.44672594
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1542.78157323
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.78849968 eV
energy without entropy = -176.80009549 energy(sigma->0) = -176.79236495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2500487E+02 (-0.2487619E+02)
number of electron 90.0000000 magnetization
augmentation part 90.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10519.39062000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.44672594
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1567.78644515
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201.79337160 eV
energy without entropy = -201.80496741 energy(sigma->0) = -201.79723687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6569467E+00 (-0.6561923E+00)
number of electron 90.0000096 magnetization
augmentation part 11.6323981 magnetization
Broyden mixing:
rms(total) = 0.24040E+01 rms(broyden)= 0.24023E+01
rms(prec ) = 0.28415E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10519.39062000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.44672594
PAW double counting = 3726.45414905 -3775.01386756
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1568.44339187
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.45031832 eV
energy without entropy = -202.46191413 energy(sigma->0) = -202.45418359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1868337E+02 (-0.4411899E+01)
number of electron 90.0000081 magnetization
augmentation part 10.9295539 magnetization
Broyden mixing:
rms(total) = 0.11437E+01 rms(broyden)= 0.11431E+01
rms(prec ) = 0.12862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
1.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10690.25104901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.91447364
PAW double counting = 5093.15701119 -5141.08429402
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1388.99977663
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.76694871 eV
energy without entropy = -183.77854452 energy(sigma->0) = -183.77081398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.2270351E+01 (-0.7803514E+00)
number of electron 90.0000081 magnetization
augmentation part 10.8247427 magnetization
Broyden mixing:
rms(total) = 0.64583E+00 rms(broyden)= 0.64571E+00
rms(prec ) = 0.70732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
1.1916 1.9724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10765.05253752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.84675748
PAW double counting = 6348.98775307 -6398.70317485
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1314.07208224
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.49659793 eV
energy without entropy = -181.50819374 energy(sigma->0) = -181.50046320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.7215917E+00 (-0.1385353E+00)
number of electron 90.0000082 magnetization
augmentation part 10.8327691 magnetization
Broyden mixing:
rms(total) = 0.15936E+00 rms(broyden)= 0.15927E+00
rms(prec ) = 0.20610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5349
2.2667 1.1691 1.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10814.66169032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.45985956
PAW double counting = 7455.93803662 -7507.91987796
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1264.08802021
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.77500619 eV
energy without entropy = -180.78660200 energy(sigma->0) = -180.77887146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1168526E+00 (-0.2807054E-01)
number of electron 90.0000081 magnetization
augmentation part 10.7932467 magnetization
Broyden mixing:
rms(total) = 0.70450E-01 rms(broyden)= 0.70396E-01
rms(prec ) = 0.10895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4785
2.1969 1.7304 0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10840.66778766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.52225299
PAW double counting = 7713.61539113 -7765.82343153
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1238.80126460
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.65815355 eV
energy without entropy = -180.66974936 energy(sigma->0) = -180.66201882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2934657E-01 (-0.4772202E-02)
number of electron 90.0000081 magnetization
augmentation part 10.7975355 magnetization
Broyden mixing:
rms(total) = 0.33649E-01 rms(broyden)= 0.33636E-01
rms(prec ) = 0.69900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4779
2.0534 2.0534 1.0353 1.1236 1.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10851.10037085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.64246530
PAW double counting = 7722.05388783 -7774.30641701
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1228.41505838
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.62880697 eV
energy without entropy = -180.64040278 energy(sigma->0) = -180.63267224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1364487E-01 (-0.1584159E-02)
number of electron 90.0000081 magnetization
augmentation part 10.8030127 magnetization
Broyden mixing:
rms(total) = 0.21946E-01 rms(broyden)= 0.21936E-01
rms(prec ) = 0.48954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5629
2.5277 2.5277 1.1786 1.1786 0.9825 0.9825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10862.57153182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.79714193
PAW double counting = 7703.96169935 -7756.17404566
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1217.12511203
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.61516211 eV
energy without entropy = -180.62675792 energy(sigma->0) = -180.61902738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.6135741E-02 (-0.1270583E-02)
number of electron 90.0000081 magnetization
augmentation part 10.8004598 magnetization
Broyden mixing:
rms(total) = 0.14125E-01 rms(broyden)= 0.14120E-01
rms(prec ) = 0.29237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6183
2.7475 2.7475 1.5224 1.1343 1.1343 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10875.68733842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.98328803
PAW double counting = 7679.81300416 -7731.89061974
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1204.32404653
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.60902637 eV
energy without entropy = -180.62062218 energy(sigma->0) = -180.61289164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.6113007E-02 (-0.9124185E-03)
number of electron 90.0000081 magnetization
augmentation part 10.7971402 magnetization
Broyden mixing:
rms(total) = 0.99757E-02 rms(broyden)= 0.99678E-02
rms(prec ) = 0.17593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6904
3.6979 2.5915 1.9528 1.0167 1.0167 1.2167 1.1301 0.9006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10884.49120808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.08563712
PAW double counting = 7668.77086246 -7720.76819387
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1195.70892312
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.61513937 eV
energy without entropy = -180.62673518 energy(sigma->0) = -180.61900464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8025416E-02 (-0.1665524E-03)
number of electron 90.0000081 magnetization
augmentation part 10.7983355 magnetization
Broyden mixing:
rms(total) = 0.55091E-02 rms(broyden)= 0.55066E-02
rms(prec ) = 0.10370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7855
4.7858 2.4607 2.1898 1.4919 1.0593 1.0068 1.0068 1.0342 1.0342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10887.67064099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.08591341
PAW double counting = 7666.16227386 -7718.14106954
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1192.55632764
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.62316479 eV
energy without entropy = -180.63476060 energy(sigma->0) = -180.62703006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.7636945E-02 (-0.6809163E-04)
number of electron 90.0000081 magnetization
augmentation part 10.7984660 magnetization
Broyden mixing:
rms(total) = 0.31908E-02 rms(broyden)= 0.31898E-02
rms(prec ) = 0.64116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9187
5.9282 2.8502 2.3425 1.6060 1.2092 1.2092 1.0279 1.0279 0.9930 0.9930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10889.34916298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.08383423
PAW double counting = 7669.82150370 -7721.80024322
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1190.88341959
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.63080173 eV
energy without entropy = -180.64239754 energy(sigma->0) = -180.63466700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.7798881E-02 (-0.8030145E-04)
number of electron 90.0000081 magnetization
augmentation part 10.7989030 magnetization
Broyden mixing:
rms(total) = 0.19269E-02 rms(broyden)= 0.19263E-02
rms(prec ) = 0.35358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9730
6.6500 3.1080 2.3113 2.0305 1.4277 1.0311 1.0311 0.9795 0.9795 1.0772
1.0772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10889.99220783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.06396318
PAW double counting = 7672.16168385 -7724.14832779
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1190.22039814
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.63860062 eV
energy without entropy = -180.65019643 energy(sigma->0) = -180.64246589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3239498E-02 (-0.2634710E-04)
number of electron 90.0000081 magnetization
augmentation part 10.7985055 magnetization
Broyden mixing:
rms(total) = 0.10894E-02 rms(broyden)= 0.10887E-02
rms(prec ) = 0.20766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0927
7.5385 3.7199 2.3645 2.3645 1.4970 1.4970 1.0323 1.0323 1.0762 1.0762
0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10890.27714277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.06157086
PAW double counting = 7672.88034756 -7724.87061215
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.93268974
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64184011 eV
energy without entropy = -180.65343592 energy(sigma->0) = -180.64570538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1950646E-02 (-0.1957938E-04)
number of electron 90.0000081 magnetization
augmentation part 10.7985503 magnetization
Broyden mixing:
rms(total) = 0.61928E-03 rms(broyden)= 0.61904E-03
rms(prec ) = 0.11073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0875
7.7326 4.1357 2.4363 2.4363 1.7413 1.0340 1.0340 1.2268 1.2268 1.1033
1.1033 0.9634 0.9634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10890.25821583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.05532390
PAW double counting = 7672.56120774 -7724.55411148
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.94468121
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64379076 eV
energy without entropy = -180.65538657 energy(sigma->0) = -180.64765603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5571185E-03 (-0.3500458E-05)
number of electron 90.0000081 magnetization
augmentation part 10.7985036 magnetization
Broyden mixing:
rms(total) = 0.37163E-03 rms(broyden)= 0.37141E-03
rms(prec ) = 0.69131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1299
7.9806 4.8041 2.5890 2.5890 1.6068 1.5862 1.5862 1.0313 1.0313 1.0432
1.0432 0.9897 0.9688 0.9688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10890.29502062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.05620340
PAW double counting = 7672.49039122 -7724.48224007
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.91036793
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64434788 eV
energy without entropy = -180.65594369 energy(sigma->0) = -180.64821315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3129589E-03 (-0.1480380E-05)
number of electron 90.0000081 magnetization
augmentation part 10.7984853 magnetization
Broyden mixing:
rms(total) = 0.39896E-03 rms(broyden)= 0.39876E-03
rms(prec ) = 0.55551E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1059
8.0707 5.1173 2.8041 2.4100 1.9210 1.6377 1.4494 1.0527 1.0527 1.0706
1.0706 0.9415 0.9415 1.0242 1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10890.28431464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.05521764
PAW double counting = 7672.10863111 -7724.09992599
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.92095508
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64466084 eV
energy without entropy = -180.65625665 energy(sigma->0) = -180.64852611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.9930768E-04 (-0.5706685E-06)
number of electron 90.0000081 magnetization
augmentation part 10.7984489 magnetization
Broyden mixing:
rms(total) = 0.20570E-03 rms(broyden)= 0.20526E-03
rms(prec ) = 0.32616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1090
8.2248 5.4495 2.9868 2.5954 2.1991 1.3786 1.3786 1.0295 1.0295 1.0732
1.0732 1.1953 1.1953 1.0091 0.9631 0.9631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10890.30408361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.05582038
PAW double counting = 7672.23682126 -7724.22816689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.90183741
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64476014 eV
energy without entropy = -180.65635596 energy(sigma->0) = -180.64862541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.7382411E-04 (-0.3174431E-06)
number of electron 90.0000081 magnetization
augmentation part 10.7984899 magnetization
Broyden mixing:
rms(total) = 0.19160E-03 rms(broyden)= 0.19140E-03
rms(prec ) = 0.25666E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1188
8.3013 5.7644 3.3561 2.4676 2.2429 1.7885 1.5036 1.5036 1.0375 1.0375
0.9431 0.9662 0.9662 1.0463 1.0463 1.0242 1.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10890.30026277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.05519619
PAW double counting = 7672.07897285 -7724.07024535
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.90518102
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64483397 eV
energy without entropy = -180.65642978 energy(sigma->0) = -180.64869924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2928776E-04 (-0.1399884E-06)
number of electron 90.0000081 magnetization
augmentation part 10.7984912 magnetization
Broyden mixing:
rms(total) = 0.93875E-04 rms(broyden)= 0.93804E-04
rms(prec ) = 0.14069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1510
8.3544 6.2328 3.8201 2.5641 2.5641 1.8774 1.1117 1.1117 1.0292 1.0292
1.4219 1.3462 1.1463 1.1463 1.0827 0.9660 0.9660 0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10890.31021433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.05525340
PAW double counting = 7672.15214724 -7724.14368949
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.89504620
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64486326 eV
energy without entropy = -180.65645907 energy(sigma->0) = -180.64872853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1669837E-04 (-0.1069331E-06)
number of electron 90.0000081 magnetization
augmentation part 10.7984834 magnetization
Broyden mixing:
rms(total) = 0.47345E-04 rms(broyden)= 0.47160E-04
rms(prec ) = 0.77351E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1701
8.4554 6.5295 4.2329 2.7774 2.3637 2.1036 1.7664 1.3644 1.3644 1.1171
1.1171 1.0272 1.0272 1.0711 1.0711 1.0032 1.0032 0.9440 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10890.32051263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.05533081
PAW double counting = 7672.21115458 -7724.20281136
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.88472748
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64487995 eV
energy without entropy = -180.65647577 energy(sigma->0) = -180.64874522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.7355062E-05 (-0.3509519E-07)
number of electron 90.0000081 magnetization
augmentation part 10.7984834 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 10.30586044
Ewald energy TEWEN = 6715.74109564
-Hartree energ DENC = -10890.32310659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.05529298
PAW double counting = 7672.18126410 -7724.17286251
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1189.88216142
atomic energy EATOM = 4893.43813423
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.64488731 eV
energy without entropy = -180.65648312 energy(sigma->0) = -180.64875258
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0894 0.6991 0.5201 0.7215 0.7089
(the norm of the test charge is 1.0000)
1-111.0195 2 -58.9731 3 -58.3365 4 -58.0558 5 -58.0782
6 -58.3403 7 -58.3062 8 -58.4471 9 -58.2313 10 -41.4601
11 -41.5446 12 -41.2736 13 -41.1403 14 -41.2864 15 -41.1808
16 -41.5171 17 -41.4646 18 -41.6044 19 -41.6086 20 -41.5701
21 -42.9793 22 -44.6087 23 -43.3428 24 -42.2632 25 -41.5834
26 -41.1538 27 -41.2750 28 -41.1037 29 -41.2363 30 -40.9334
31 -79.1868 32 -80.5116 33 -79.2500 34 -72.1432
E-fermi : -3.8588 XC(G=0): -1.1451 alpha+bet : -0.6088
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1736 2.00000
2 -25.8426 2.00000
3 -25.5002 2.00000
4 -25.4603 2.00000
5 -25.3840 2.00000
6 -24.0398 2.00000
7 -23.0373 2.00000
8 -22.5858 2.00000
9 -21.1903 2.00000
10 -20.8045 2.00000
11 -18.3239 2.00000
12 -17.3983 2.00000
13 -16.7673 2.00000
14 -15.9498 2.00000
15 -14.3119 2.00000
16 -13.6342 2.00000
17 -13.4464 2.00000
18 -12.6480 2.00000
19 -12.2884 2.00000
20 -11.6044 2.00000
21 -11.2047 2.00000
22 -11.1322 2.00000
23 -10.5659 2.00000
24 -10.2400 2.00000
25 -10.1610 2.00000
26 -10.0977 2.00000
27 -10.0662 2.00000
28 -9.6646 2.00000
29 -9.0920 2.00000
30 -8.7768 2.00000
31 -8.6868 2.00000
32 -8.2828 2.00000
33 -8.2449 2.00000
34 -8.0895 2.00000
35 -8.0469 2.00000
36 -7.8612 2.00000
37 -7.6174 2.00000
38 -7.4854 2.00000
39 -7.1778 2.00000
40 -7.0847 2.00000
41 -6.7019 2.00000
42 -6.4824 2.00000
43 -5.9987 2.00000
44 -5.7616 2.00000
45 -4.0271 2.00000
46 -1.7342 -0.00000
47 -0.5809 -0.00000
48 -0.2221 -0.00000
49 -0.1341 -0.00000
50 0.1012 -0.00000
51 0.2821 -0.00000
52 0.4689 -0.00000
53 0.5500 -0.00000
54 0.6173 -0.00000
55 0.6635 -0.00000
56 0.7260 -0.00000
57 0.8587 -0.00000
58 0.9095 -0.00000
59 1.0489 -0.00000
60 1.1610 -0.00000
61 1.2086 -0.00000
62 1.2410 -0.00000
63 1.3010 -0.00000
64 1.3644 -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
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-0.031 -25.028 -0.012 0.021 0.015 0.014 7.566 0.006
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0.014 7.566 0.006 -0.010 -0.007 -0.007 2.417 -0.002
0.008 0.006 7.586 0.003 -0.025 -0.005 -0.002 2.408
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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 10.30586 10.30586 10.30586
Ewald 2525.99729 1787.99566 2401.74293 764.16035 -218.03843 325.12607
Hartree 3849.15787 3269.07173 3772.09435 753.04955 -267.66146 275.40056
E(xc) -367.16456 -367.52529 -367.24207 -0.14169 0.34852 0.16970
Local -7398.34229 -6101.17925 -7193.85130 -1520.71030 492.01231 -599.71390
n-local -113.39648 -107.95587 -111.80446 -1.98899 1.45561 -1.49927
augment 202.40208 202.52416 202.14890 -0.57095 -0.29339 0.19883
Kinetic 1290.01458 1305.12944 1276.57155 6.38055 -7.71693 -2.45240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0256495 -1.6335643 -10.0342427 0.1785201 0.1062196 -2.7703999
in kB -0.4868955 -0.7754844 -4.7634478 0.0847469 0.0504245 -1.3151621
external PRESSURE = -2.0086092 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
-----------------------------------------------------------------------------------------------
0.325E+02 0.407E+02 -.190E+02 -.256E+02 -.395E+02 0.183E+02 -.481E+01 -.978E+00 0.297E+01 0.381E-03 0.162E-03 -.143E-03
-.111E+02 -.747E+02 0.141E+03 0.117E+02 0.753E+02 -.141E+03 -.521E+00 -.601E+00 0.273E+00 0.136E-03 0.140E-04 0.140E-03
0.437E+02 -.272E+03 0.257E+02 -.437E+02 0.272E+03 -.252E+02 -.328E-01 -.302E+00 -.554E+00 0.232E-03 -.224E-03 0.907E-04
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0.698E+02 -.620E+02 0.263E+03 -.699E+02 0.619E+02 -.263E+03 0.193E-01 -.312E-01 0.469E+00 0.590E-04 -.146E-04 0.151E-03
0.964E+02 -.429E+02 -.254E+03 -.974E+02 0.429E+02 0.256E+03 0.108E+01 0.660E-01 -.220E+01 0.581E-04 0.113E-04 -.113E-03
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-.126E+02 -.905E+02 0.529E+02 0.139E+02 0.943E+02 -.567E+02 -.124E+01 -.367E+01 0.376E+01 0.176E-04 -.584E-04 0.365E-04
0.624E+02 -.745E+02 -.225E+02 -.672E+02 0.762E+02 0.246E+02 0.479E+01 -.173E+01 -.216E+01 0.346E-04 -.369E-04 0.375E-05
-.480E+02 -.870E+02 -.233E+02 0.507E+02 0.920E+02 0.240E+02 -.263E+01 -.486E+01 -.658E+00 -.166E-04 -.746E-04 -.183E-04
-.270E+01 -.321E+02 -.829E+02 0.701E+00 0.306E+02 0.881E+02 0.199E+01 0.138E+01 -.505E+01 0.170E-04 -.177E-04 -.623E-04
-.974E+02 -.268E+02 0.561E+01 0.103E+03 0.286E+02 -.642E+01 -.522E+01 -.175E+01 0.808E+00 -.669E-04 -.961E-05 0.103E-05
-.615E+02 0.385E+02 -.498E+02 0.618E+02 -.426E+02 0.537E+02 -.332E+00 0.407E+01 -.380E+01 -.320E-04 0.383E-04 -.357E-04
-.564E+02 0.701E+02 0.438E+02 0.574E+02 -.755E+02 -.449E+02 -.101E+01 0.535E+01 0.107E+01 -.353E-05 0.241E-04 0.222E-04
-.618E+02 -.310E+02 0.802E+02 0.638E+02 0.337E+02 -.845E+02 -.204E+01 -.266E+01 0.421E+01 -.108E-04 -.105E-04 0.567E-04
-.169E+02 -.514E+02 0.827E+02 0.193E+02 0.549E+02 -.862E+02 -.238E+01 -.345E+01 0.342E+01 -.249E-05 -.136E-04 0.364E-04
0.751E+02 -.383E+02 0.442E+02 -.805E+02 0.400E+02 -.437E+02 0.529E+01 -.162E+01 -.477E+00 0.108E-04 -.366E-05 0.145E-04
0.581E+01 0.474E+02 0.812E+02 -.577E+01 -.525E+02 -.837E+02 -.727E-01 0.500E+01 0.244E+01 0.895E-05 0.665E-05 0.350E-04
0.690E+02 0.915E+02 0.359E+02 -.765E+02 -.944E+02 -.379E+02 0.722E+01 0.279E+01 0.156E+01 0.880E-04 0.320E-04 0.560E-05
0.901E+02 -.157E+02 -.980E+02 -.930E+02 0.157E+02 0.105E+03 0.331E+01 0.122E+00 -.717E+01 -.178E-04 0.243E-04 0.474E-04
0.770E+02 0.339E+01 0.870E+02 -.797E+02 -.173E+01 -.907E+02 0.378E+01 -.963E+00 0.579E+01 -.373E-04 0.263E-04 -.714E-04
0.497E+02 0.106E+02 -.351E+02 -.510E+02 -.941E+01 0.343E+02 -.115E+01 -.191E+01 -.283E+01 0.305E-04 0.335E-04 0.264E-04
0.494E+02 -.636E+02 -.403E+02 -.526E+02 0.686E+02 0.390E+02 0.298E+01 -.461E+01 0.114E+01 0.597E-05 -.226E-05 -.513E-06
0.577E+02 0.432E+02 -.618E+02 -.616E+02 -.475E+02 0.636E+02 0.356E+01 0.380E+01 -.168E+01 0.264E-04 0.377E-04 -.336E-04
-.225E+02 -.230E+02 -.897E+02 0.258E+02 0.244E+02 0.946E+02 -.296E+01 -.135E+01 -.454E+01 -.129E-04 0.711E-06 -.613E-04
-.618E+02 0.124E+02 -.730E+02 0.653E+02 -.111E+02 0.776E+02 -.330E+01 -.116E+01 -.428E+01 -.145E-04 -.729E-05 -.503E-04
-.694E+02 0.543E+02 0.166E+02 0.730E+02 -.560E+02 -.211E+02 -.343E+01 0.168E+01 0.420E+01 -.160E-04 0.191E-04 0.241E-04
0.137E+02 0.840E+02 -.434E+02 -.170E+02 -.889E+02 0.450E+02 0.299E+01 0.447E+01 -.146E+01 0.384E-04 0.508E-04 -.232E-04
-.962E+02 0.464E+03 0.170E+03 0.131E+03 -.478E+03 -.173E+03 -.341E+02 0.122E+02 0.242E+01 0.970E-04 0.215E-04 -.306E-04
0.436E+03 -.183E+03 -.356E+02 -.443E+03 0.196E+03 0.269E+01 0.546E+01 -.125E+02 0.336E+02 0.574E-04 0.115E-03 -.375E-04
0.265E+03 0.202E+03 0.100E+03 -.254E+03 -.230E+03 -.878E+02 -.986E+01 0.276E+02 -.109E+02 0.412E-04 0.113E-03 -.114E-03
-.867E+02 0.998E+00 -.181E+03 0.957E+02 0.134E+02 0.170E+03 -.930E+01 -.138E+02 0.984E+01 0.484E-04 -.113E-03 0.121E-03
-----------------------------------------------------------------------------------------------
0.444E+02 -.135E+02 -.281E+02 -.426E-12 -.604E-13 -.568E-13 -.444E+02 0.134E+02 0.280E+02 0.850E-03 0.203E-03 -.835E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.66702 7.65521 7.84506 2.082873 0.242052 2.271088
8.66357 9.09647 6.53412 0.018241 0.045158 0.009170
8.71435 10.46366 7.22450 -0.007902 0.049939 -0.053919
9.84839 10.35839 8.25221 0.062006 0.009599 0.055624
10.78323 9.23099 7.73418 0.062015 0.016485 0.064800
10.14735 8.72302 6.43170 0.025820 0.025584 -0.024299
7.92786 9.08276 5.20689 -0.096222 -0.037823 -0.040653
7.57724 7.79870 11.03118 0.070663 0.044650 -0.328879
9.25986 6.25677 10.28589 -0.200140 0.231518 -0.288720
8.97539 11.20467 6.44858 0.006613 0.074552 -0.085520
7.75904 10.79190 7.65785 -0.059680 -0.001458 -0.001488
10.36743 11.31619 8.37188 0.072926 0.077994 0.010825
9.44708 10.08843 9.23707 -0.004640 -0.056018 0.105864
11.80849 9.58052 7.56733 0.096392 0.037509 -0.004252
10.84152 8.42221 8.47396 0.002822 -0.048379 0.093953
10.33637 7.65907 6.22894 -0.011479 -0.041003 0.003963
10.55552 9.27998 5.56860 0.018196 0.034629 -0.067719
8.42052 9.78916 4.51915 0.041315 0.064447 -0.074096
6.88297 9.40060 5.31376 -0.115283 0.009639 -0.038705
7.94494 8.09121 4.73495 -0.029470 -0.055685 -0.044939
6.83310 5.52532 6.98413 -0.308276 -0.106272 -0.350135
5.38719 8.19901 8.97180 0.330329 0.148893 -0.258563
4.48689 6.15847 5.97356 1.106905 0.695798 2.081449
5.39970 6.68710 7.63679 -2.440461 -0.746157 -3.646091
6.99502 8.68738 10.78641 -0.172124 0.375268 -0.178530
6.86187 7.03320 11.35760 -0.291090 -0.481303 0.064040
8.16067 8.05781 11.91836 0.340331 0.101554 0.389745
9.90764 6.49322 11.13761 0.216463 0.171526 0.325626
9.91441 5.95201 9.46796 0.096946 -0.026547 -0.302637
8.66927 5.38411 10.57734 -0.304566 -0.478783 0.093396
7.74396 5.84830 7.16472 0.375880 -0.924399 -0.330345
5.77408 8.22543 8.06833 -1.232270 -0.258592 0.622592
5.03764 5.95854 6.80260 0.614179 0.249790 1.285260
8.45468 7.41589 9.94557 -0.367313 0.555835 -1.357903
-----------------------------------------------------------------------------------
total drift: -0.012788 -0.012953 -0.017961
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -180.6448873098 eV
energy without entropy= -180.6564831205 energy(sigma->0) = -180.64875258
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.3 %
volume of typ 2: 0.5 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.939 0.975 10.078 11.993
2 0.671 1.407 0.030 2.108
3 0.673 1.485 0.031 2.189
4 0.669 1.486 0.029 2.184
5 0.669 1.485 0.029 2.183
6 0.673 1.484 0.030 2.187
7 0.674 1.506 0.027 2.207
8 0.672 1.491 0.037 2.200
9 0.672 1.490 0.036 2.198
10 0.166 0.002 0.000 0.168
11 0.166 0.002 0.000 0.168
12 0.167 0.002 0.000 0.169
13 0.167 0.002 0.000 0.169
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.165 0.002 0.000 0.167
18 0.164 0.002 0.000 0.166
19 0.165 0.002 0.000 0.168
20 0.165 0.002 0.000 0.167
21 0.148 0.006 0.000 0.154
22 0.152 0.005 0.000 0.157
23 0.141 0.005 0.000 0.146
24 0.108 0.003 0.000 0.111
25 0.169 0.002 0.000 0.171
26 0.168 0.002 0.000 0.171
27 0.168 0.002 0.000 0.170
28 0.168 0.002 0.000 0.170
29 0.168 0.002 0.000 0.170
30 0.169 0.002 0.000 0.171
31 1.257 2.886 0.009 4.153
32 1.259 2.878 0.009 4.147
33 1.234 2.881 0.008 4.123
34 0.962 2.115 0.021 3.097
--------------------------------------------------
tot 14.41 23.63 10.38 48.41
total amount of memory used by VASP MPI-rank0 190849. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4366. kBytes
fftplans : 36847. kBytes
grid : 103321. kBytes
one-center: 528. kBytes
wavefun : 15787. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 49.505
User time (sec): 42.048
System time (sec): 7.457
Elapsed time (sec): 60.831
Maximum memory used (kb): 589112.
Average memory used (kb): N/A
Minor page faults: 205548
Major page faults: 0
Voluntary context switches: 9798