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 2024.08.01 08:51:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 95
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 = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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
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 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 Si 05Jan2001
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 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 = 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
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 = 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-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 N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 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 0.442 0.726 0.523- 4 1.00 2 1.02 3 1.02
2 0.397 0.727 0.490- 1 1.02
3 0.444 0.766 0.578- 1 1.02
4 0.476 0.759 0.488- 1 1.00
5 0.437 0.532 0.737- 26 1.10
6 0.424 0.624 0.663- 26 1.10
7 0.358 0.586 0.734- 26 1.10
8 0.567 0.478 0.481- 27 1.10
9 0.530 0.587 0.491- 27 1.10
10 0.537 0.515 0.586- 27 1.10
11 0.177 0.533 0.651- 28 1.10
12 0.180 0.417 0.623- 28 1.10
13 0.255 0.475 0.651- 28 1.10
14 0.128 0.269 0.407- 29 1.10
15 0.107 0.364 0.473- 29 1.10
16 0.127 0.378 0.358- 29 1.10
17 0.332 0.722 0.507- 30 1.09
18 0.323 0.702 0.390- 30 1.11
19 0.260 0.675 0.475- 30 1.10
20 0.202 0.559 0.346- 31 1.09
21 0.288 0.542 0.327- 31 1.09
22 0.229 0.464 0.285- 31 1.09
23 0.360 0.385 0.414- 25 1.10
24 0.336 0.358 0.524- 25 1.11
25 0.335 0.412 0.474- 23 1.10 24 1.11 32 1.86 33 1.88
26 0.401 0.565 0.693- 6 1.10 7 1.10 5 1.10 34 1.43
27 0.527 0.517 0.514- 9 1.10 8 1.10 10 1.10 35 1.43
28 0.206 0.481 0.617- 11 1.10 12 1.10 13 1.10 36 1.43
29 0.139 0.340 0.419- 14 1.10 15 1.10 16 1.10 37 1.42
30 0.313 0.675 0.458- 17 1.09 19 1.10 18 1.11
31 0.241 0.508 0.341- 20 1.09 21 1.09 22 1.09 32 1.86
32 0.248 0.444 0.447- 37 1.66 36 1.66 31 1.86 25 1.86
33 0.386 0.509 0.516- 34 1.66 35 1.67 25 1.88
34 0.377 0.505 0.626- 26 1.43 33 1.66
35 0.464 0.481 0.490- 27 1.43 33 1.67
36 0.214 0.507 0.526- 28 1.43 32 1.66
37 0.208 0.347 0.442- 29 1.42 32 1.66
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.441744780 0.725556080 0.523269990
0.397479000 0.727294580 0.489719590
0.444164390 0.766415980 0.577727410
0.476022980 0.758917320 0.488126070
0.436960880 0.531603870 0.736638100
0.424366660 0.623831450 0.662677830
0.357682910 0.585807810 0.733676230
0.567087650 0.477785390 0.481428180
0.530409200 0.586536580 0.490981830
0.536905690 0.515111620 0.586103700
0.176941550 0.532882800 0.650992130
0.179709960 0.417168130 0.622632800
0.255117110 0.475181550 0.650646890
0.127601800 0.268970680 0.406976710
0.106682010 0.364234380 0.473343160
0.127283180 0.377692920 0.358021200
0.331934130 0.722210490 0.506791910
0.322733670 0.701617160 0.389768450
0.259960920 0.674527170 0.474683630
0.202269120 0.559465980 0.346177360
0.287639870 0.541667120 0.326607420
0.228528920 0.464260390 0.285237960
0.359923090 0.384701250 0.413621500
0.336484030 0.358323050 0.524132090
0.335347450 0.412114000 0.473565920
0.400503590 0.564973380 0.692607090
0.527393930 0.517218270 0.513676170
0.206390410 0.481285800 0.616656930
0.139027750 0.339690330 0.419040310
0.313397640 0.674796930 0.457775830
0.240542570 0.507916600 0.341242430
0.247557980 0.443814890 0.447116310
0.385765910 0.508991270 0.515946140
0.377151920 0.504988040 0.625709460
0.463931320 0.481016430 0.489558110
0.213966010 0.507477480 0.525764390
0.207737820 0.346981970 0.441820600
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
35 35
36 36
37 37
----------------------------------------------------------------------------------------
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)
0.050000000 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
0.050000000 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= 63
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 23 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 88.0000 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.441061 0.833484 2.646801 0.194534
Thomas-Fermi vector in A = 1.416130
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 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)
0.44174478 0.72555608 0.52326999
0.39747900 0.72729458 0.48971959
0.44416439 0.76641598 0.57772741
0.47602298 0.75891732 0.48812607
0.43696088 0.53160387 0.73663810
0.42436666 0.62383145 0.66267783
0.35768291 0.58580781 0.73367623
0.56708765 0.47778539 0.48142818
0.53040920 0.58653658 0.49098183
0.53690569 0.51511162 0.58610370
0.17694155 0.53288280 0.65099213
0.17970996 0.41716813 0.62263280
0.25511711 0.47518155 0.65064689
0.12760180 0.26897068 0.40697671
0.10668201 0.36423438 0.47334316
0.12728318 0.37769292 0.35802120
0.33193413 0.72221049 0.50679191
0.32273367 0.70161716 0.38976845
0.25996092 0.67452717 0.47468363
0.20226912 0.55946598 0.34617736
0.28763987 0.54166712 0.32660742
0.22852892 0.46426039 0.28523796
0.35992309 0.38470125 0.41362150
0.33648403 0.35832305 0.52413209
0.33534745 0.41211400 0.47356592
0.40050359 0.56497338 0.69260709
0.52739393 0.51721827 0.51367617
0.20639041 0.48128580 0.61665693
0.13902775 0.33969033 0.41904031
0.31339764 0.67479693 0.45777583
0.24054257 0.50791660 0.34124243
0.24755798 0.44381489 0.44711631
0.38576591 0.50899127 0.51594614
0.37715192 0.50498804 0.62570946
0.46393132 0.48101643 0.48955811
0.21396601 0.50747748 0.52576439
0.20773782 0.34698197 0.44182060
position of ions in cartesian coordinates (Angst):
8.83489560 10.88334120 7.84904985
7.94958000 10.90941870 7.34579385
8.88328780 11.49623970 8.66591115
9.52045960 11.38375980 7.32189105
8.73921760 7.97405805 11.04957150
8.48733320 9.35747175 9.94016745
7.15365820 8.78711715 11.00514345
11.34175300 7.16678085 7.22142270
10.60818400 8.79804870 7.36472745
10.73811380 7.72667430 8.79155550
3.53883100 7.99324200 9.76488195
3.59419920 6.25752195 9.33949200
5.10234220 7.12772325 9.75970335
2.55203600 4.03456020 6.10465065
2.13364020 5.46351570 7.10014740
2.54566360 5.66539380 5.37031800
6.63868260 10.83315735 7.60187865
6.45467340 10.52425740 5.84652675
5.19921840 10.11790755 7.12025445
4.04538240 8.39198970 5.19266040
5.75279740 8.12500680 4.89911130
4.57057840 6.96390585 4.27856940
7.19846180 5.77051875 6.20432250
6.72968060 5.37484575 7.86198135
6.70694900 6.18171000 7.10348880
8.01007180 8.47460070 10.38910635
10.54787860 7.75827405 7.70514255
4.12780820 7.21928700 9.24985395
2.78055500 5.09535495 6.28560465
6.26795280 10.12195395 6.86663745
4.81085140 7.61874900 5.11863645
4.95115960 6.65722335 6.70674465
7.71531820 7.63486905 7.73919210
7.54303840 7.57482060 9.38564190
9.27862640 7.21524645 7.34337165
4.27932020 7.61216220 7.88646585
4.15475640 5.20472955 6.62730900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 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 140 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 283379. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4177. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 88.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2545
Maximum index for augmentation-charges 1502 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.6645736E+03 (-0.2130730E+04)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -8842.90740199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.23065085
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.06534982
eigenvalues EBANDS = -575.09313433
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 664.57362848 eV
energy without entropy = 664.50827867 energy(sigma->0) = 664.55184521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5823495E+03 (-0.5469881E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -8842.90740199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.23065085
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.04256576
eigenvalues EBANDS = -1157.41984414
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.22413461 eV
energy without entropy = 82.18156886 energy(sigma->0) = 82.20994603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.2699811E+03 (-0.2679811E+03)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -8842.90740199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.23065085
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01351075
eigenvalues EBANDS = -1427.37191357
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.75698983 eV
energy without entropy = -187.77050058 energy(sigma->0) = -187.76149341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2973028E+02 (-0.2962353E+02)
number of electron 88.0000000 magnetization
augmentation part 88.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -8842.90740199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.23065085
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1457.10027668
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -217.48726788 eV
energy without entropy = -217.49886369 energy(sigma->0) = -217.49113315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.6879655E+00 (-0.6871149E+00)
number of electron 88.0000067 magnetization
augmentation part 4.3678811 magnetization
Broyden mixing:
rms(total) = 0.27100E+01 rms(broyden)= 0.27072E+01
rms(prec ) = 0.29600E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -8842.90740199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.23065085
PAW double counting = 2576.11519409 -2553.50432689
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1457.78824221
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -218.17523340 eV
energy without entropy = -218.18682922 energy(sigma->0) = -218.17909868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.2011195E+02 (-0.6263257E+01)
number of electron 88.0000061 magnetization
augmentation part 3.6766242 magnetization
Broyden mixing:
rms(total) = 0.13432E+01 rms(broyden)= 0.13427E+01
rms(prec ) = 0.14219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
1.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9033.94065887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.18746305
PAW double counting = 4197.85054153 -4177.36783253
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1255.47168606
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.06328013 eV
energy without entropy = -198.07487595 energy(sigma->0) = -198.06714540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2406145E+01 (-0.8281023E+00)
number of electron 88.0000062 magnetization
augmentation part 3.5863672 magnetization
Broyden mixing:
rms(total) = 0.68836E+00 rms(broyden)= 0.68821E+00
rms(prec ) = 0.73174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
1.0770 1.5808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9114.85281142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 272.64308839
PAW double counting = 5809.26826684 -5789.13226986
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1176.26230189
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -195.65713520 eV
energy without entropy = -195.66873101 energy(sigma->0) = -195.66100047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.8255639E+00 (-0.1698898E+00)
number of electron 88.0000061 magnetization
augmentation part 3.6017146 magnetization
Broyden mixing:
rms(total) = 0.28685E+00 rms(broyden)= 0.28679E+00
rms(prec ) = 0.31999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
2.2100 1.2193 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9159.37562452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.19151079
PAW double counting = 6743.94355282 -6723.84776166
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1133.42214145
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.83157126 eV
energy without entropy = -194.84316707 energy(sigma->0) = -194.83543653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2823904E+00 (-0.5048719E-01)
number of electron 88.0000061 magnetization
augmentation part 3.5956109 magnetization
Broyden mixing:
rms(total) = 0.70593E-01 rms(broyden)= 0.70529E-01
rms(prec ) = 0.10423E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
2.2921 1.2498 1.0634 0.7706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9194.21666895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.85641017
PAW double counting = 7270.12566604 -7250.08859480
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1099.90488610
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.54918089 eV
energy without entropy = -194.56077670 energy(sigma->0) = -194.55304616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.4960127E-01 (-0.6057118E-02)
number of electron 88.0000061 magnetization
augmentation part 3.5824395 magnetization
Broyden mixing:
rms(total) = 0.47539E-01 rms(broyden)= 0.47520E-01
rms(prec ) = 0.75781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
2.0915 1.8109 1.1084 1.1084 0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9208.05861892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.26942178
PAW double counting = 7314.66227949 -7294.61790583
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1086.43364891
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.49957963 eV
energy without entropy = -194.51117544 energy(sigma->0) = -194.50344490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2760512E-01 (-0.1778028E-02)
number of electron 88.0000061 magnetization
augmentation part 3.5861387 magnetization
Broyden mixing:
rms(total) = 0.24944E-01 rms(broyden)= 0.24933E-01
rms(prec ) = 0.50010E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
2.4675 2.4675 0.7875 1.1571 1.0458 1.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9219.79041264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.41234699
PAW double counting = 7286.29455100 -7266.20300471
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1074.86434788
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.47197451 eV
energy without entropy = -194.48357032 energy(sigma->0) = -194.47583978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) : 0.1948597E-01 (-0.1959768E-02)
number of electron 88.0000061 magnetization
augmentation part 3.5821465 magnetization
Broyden mixing:
rms(total) = 0.14519E-01 rms(broyden)= 0.14509E-01
rms(prec ) = 0.29486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.9645 2.5016 0.7875 1.1777 1.1777 1.0594 1.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9236.16710140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.70012506
PAW double counting = 7269.18293628 -7249.07872020
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1058.76862102
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.45248854 eV
energy without entropy = -194.46408435 energy(sigma->0) = -194.45635381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) : 0.1798988E-02 (-0.9059053E-03)
number of electron 88.0000061 magnetization
augmentation part 3.5788207 magnetization
Broyden mixing:
rms(total) = 0.10710E-01 rms(broyden)= 0.10701E-01
rms(prec ) = 0.19428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
3.5941 2.4644 1.4468 1.4468 0.7941 0.9252 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9245.23131080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.81360184
PAW double counting = 7257.77704035 -7237.66946524
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1049.81944845
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.45068955 eV
energy without entropy = -194.46228536 energy(sigma->0) = -194.45455482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 153
total energy-change (2. order) :-0.6382056E-02 (-0.2608552E-03)
number of electron 88.0000061 magnetization
augmentation part 3.5802234 magnetization
Broyden mixing:
rms(total) = 0.64682E-02 rms(broyden)= 0.64649E-02
rms(prec ) = 0.11654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7506
4.8454 2.3949 2.2610 1.2487 1.2487 0.7924 0.9440 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9250.85416897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.83761375
PAW double counting = 7250.56789696 -7230.45142473
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1044.23588136
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.45707160 eV
energy without entropy = -194.46866741 energy(sigma->0) = -194.46093687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1023224E-01 (-0.1413732E-03)
number of electron 88.0000061 magnetization
augmentation part 3.5797483 magnetization
Broyden mixing:
rms(total) = 0.42875E-02 rms(broyden)= 0.42860E-02
rms(prec ) = 0.69883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
5.9502 2.7207 2.3233 1.5401 1.1921 1.1921 0.7946 0.9339 1.0301 1.0301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9254.76689194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.85935719
PAW double counting = 7251.72093195 -7231.60402232
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1040.35557146
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.46730384 eV
energy without entropy = -194.47889965 energy(sigma->0) = -194.47116911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.9864745E-02 (-0.9925793E-04)
number of electron 88.0000061 magnetization
augmentation part 3.5791840 magnetization
Broyden mixing:
rms(total) = 0.22673E-02 rms(broyden)= 0.22663E-02
rms(prec ) = 0.38596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
6.4403 3.2567 2.3703 1.8615 1.2240 1.2240 0.7943 1.0272 0.9654 1.0018
1.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9255.80464500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.84247514
PAW double counting = 7254.90633576 -7234.78939974
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1039.31082750
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.47716859 eV
energy without entropy = -194.48876440 energy(sigma->0) = -194.48103386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.5312659E-02 (-0.4483059E-04)
number of electron 88.0000061 magnetization
augmentation part 3.5788492 magnetization
Broyden mixing:
rms(total) = 0.20326E-02 rms(broyden)= 0.20321E-02
rms(prec ) = 0.27620E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9795
7.0833 3.5598 2.2751 2.2751 1.1129 1.1129 1.3066 1.2061 0.7942 0.9215
1.0531 1.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.36384788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.83784365
PAW double counting = 7258.30569498 -7238.18906812
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.75199663
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48248125 eV
energy without entropy = -194.49407706 energy(sigma->0) = -194.48634652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 162
total energy-change (2. order) :-0.2522874E-02 (-0.2265432E-04)
number of electron 88.0000061 magnetization
augmentation part 3.5792020 magnetization
Broyden mixing:
rms(total) = 0.94758E-03 rms(broyden)= 0.94651E-03
rms(prec ) = 0.14415E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0245
7.5079 4.1588 2.4190 2.4190 1.5202 1.2287 1.2287 1.0550 1.0550 0.7943
0.9274 1.0024 1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.45375102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.83025807
PAW double counting = 7257.44269724 -7237.32565328
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.65744788
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48500412 eV
energy without entropy = -194.49659993 energy(sigma->0) = -194.48886939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) :-0.1056825E-02 (-0.6526603E-05)
number of electron 88.0000061 magnetization
augmentation part 3.5791936 magnetization
Broyden mixing:
rms(total) = 0.87015E-03 rms(broyden)= 0.86990E-03
rms(prec ) = 0.11336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0019
7.7273 4.3056 2.4902 2.4902 1.6378 1.0838 1.0838 1.2706 1.2706 1.0129
1.0129 0.7946 0.9519 0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.54350334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.83016900
PAW double counting = 7257.70267994 -7237.58590089
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.56839840
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48606095 eV
energy without entropy = -194.49765676 energy(sigma->0) = -194.48992622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4262522E-03 (-0.1648189E-05)
number of electron 88.0000061 magnetization
augmentation part 3.5791008 magnetization
Broyden mixing:
rms(total) = 0.37180E-03 rms(broyden)= 0.37150E-03
rms(prec ) = 0.62179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0883
8.1510 5.0334 2.8932 2.4188 1.8538 1.6510 1.1143 1.1143 0.7943 1.1578
1.1578 0.9219 1.0131 1.0249 1.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.54656392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.82934299
PAW double counting = 7257.05933910 -7236.94251159
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.56498653
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48648720 eV
energy without entropy = -194.49808301 energy(sigma->0) = -194.49035247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.4151157E-03 (-0.2414966E-05)
number of electron 88.0000061 magnetization
augmentation part 3.5790547 magnetization
Broyden mixing:
rms(total) = 0.30703E-03 rms(broyden)= 0.30684E-03
rms(prec ) = 0.42227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0702
8.1017 5.4308 2.9199 2.5459 2.1494 1.1488 1.1488 1.3666 1.2627 1.1515
1.1515 1.0333 1.0333 0.7943 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.56615243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.82915133
PAW double counting = 7256.79832488 -7236.68136765
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.54575119
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48690231 eV
energy without entropy = -194.49849813 energy(sigma->0) = -194.49076758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.1263629E-03 (-0.2703886E-06)
number of electron 88.0000061 magnetization
augmentation part 3.5790579 magnetization
Broyden mixing:
rms(total) = 0.15609E-03 rms(broyden)= 0.15596E-03
rms(prec ) = 0.24042E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1001
8.4092 5.6591 3.2736 2.5807 2.0930 1.6844 1.1637 1.1637 1.4507 1.3274
1.0484 1.0484 1.0778 1.0778 0.7943 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.59023998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.82920438
PAW double counting = 7256.66141358 -7236.54447936
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.52182006
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48702868 eV
energy without entropy = -194.49862449 energy(sigma->0) = -194.49089395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.8766944E-04 (-0.2345286E-06)
number of electron 88.0000061 magnetization
augmentation part 3.5790883 magnetization
Broyden mixing:
rms(total) = 0.13292E-03 rms(broyden)= 0.13279E-03
rms(prec ) = 0.17191E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1188
8.4231 6.0351 3.5714 2.5481 2.4315 2.0324 1.2130 1.2130 1.2838 1.2838
0.7943 1.1289 1.1289 1.0414 1.0414 0.9288 0.9939 1.0450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.60662023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.82903754
PAW double counting = 7256.65594017 -7236.53896447
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.50540210
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48711635 eV
energy without entropy = -194.49871216 energy(sigma->0) = -194.49098162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 126
total energy-change (2. order) :-0.3378534E-04 (-0.6721765E-07)
number of electron 88.0000061 magnetization
augmentation part 3.5790786 magnetization
Broyden mixing:
rms(total) = 0.45003E-04 rms(broyden)= 0.44935E-04
rms(prec ) = 0.76524E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1609
8.5388 6.6585 4.2397 2.7605 2.4157 2.0227 1.2048 1.2048 1.5084 1.3341
1.3341 1.0818 1.0818 1.0406 1.0406 0.7943 0.9261 0.9261 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.61818424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.82918574
PAW double counting = 7256.77155881 -7236.65460021
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.49400297
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48715013 eV
energy without entropy = -194.49874594 energy(sigma->0) = -194.49101540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 117
total energy-change (2. order) :-0.1600586E-04 (-0.4081333E-07)
number of electron 88.0000061 magnetization
augmentation part 3.5790740 magnetization
Broyden mixing:
rms(total) = 0.47155E-04 rms(broyden)= 0.47124E-04
rms(prec ) = 0.62461E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1454
8.7191 6.6969 4.4591 2.8291 2.4755 1.8956 1.7388 1.2386 1.2386 1.1483
1.1483 1.2421 1.2421 0.7943 1.0280 1.0280 0.9424 0.9424 1.0502 1.0502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.62334483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.82919329
PAW double counting = 7256.77544666 -7236.65851237
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.48884163
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48716614 eV
energy without entropy = -194.49876195 energy(sigma->0) = -194.49103141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.6830018E-05 (-0.1354117E-07)
number of electron 88.0000061 magnetization
augmentation part 3.5790740 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.46908868
Ewald energy TEWEN = 6279.63981085
-Hartree energ DENC = -9256.62573758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.82920592
PAW double counting = 7256.78190814 -7236.66498872
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1038.48645348
atomic energy EATOM = 3516.55839741
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.48717297 eV
energy without entropy = -194.49876878 energy(sigma->0) = -194.49103824
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.5201 0.6991 0.9892 0.7215
(the norm of the test charge is 1.0000)
1 -72.2962 2 -42.7952 3 -42.9158 4 -43.0469 5 -41.6206
6 -41.5866 7 -41.5890 8 -41.5886 9 -41.4832 10 -41.5847
11 -41.3047 12 -41.2944 13 -41.1754 14 -41.4159 15 -41.3907
16 -41.4460 17 -41.3897 18 -40.9321 19 -40.7507 20 -41.2616
21 -41.2543 22 -41.3458 23 -41.6055 24 -41.5769 25 -57.6659
26 -59.3236 27 -59.2825 28 -58.9648 29 -59.1191 30 -57.5708
31 -57.3930 32 -92.9656 33 -93.9975 34 -80.2805 35 -80.2996
36 -79.6686 37 -79.7395
E-fermi : -4.5266 XC(G=0): -0.9546 alpha+bet : -0.4895
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0708 2.00000
2 -24.7110 2.00000
3 -24.6174 2.00000
4 -24.2123 2.00000
5 -20.9071 2.00000
6 -17.3370 2.00000
7 -16.8237 2.00000
8 -16.4070 2.00000
9 -16.3047 2.00000
10 -16.0329 2.00000
11 -15.9743 2.00000
12 -15.8093 2.00000
13 -12.6953 2.00000
14 -12.1847 2.00000
15 -11.6375 2.00000
16 -11.5896 2.00000
17 -11.2257 2.00000
18 -10.7466 2.00000
19 -10.6984 2.00000
20 -10.5316 2.00000
21 -10.4901 2.00000
22 -10.4088 2.00000
23 -10.2569 2.00000
24 -10.1978 2.00000
25 -10.0601 2.00000
26 -9.9155 2.00000
27 -9.7191 2.00000
28 -9.1442 2.00000
29 -9.0090 2.00000
30 -8.8628 2.00000
31 -8.6769 2.00000
32 -8.1615 2.00000
33 -7.8714 2.00000
34 -7.6740 2.00000
35 -7.2484 2.00000
36 -7.1192 2.00000
37 -7.0611 2.00000
38 -6.8787 2.00000
39 -6.2112 2.00000
40 -6.1727 2.00000
41 -6.0810 2.00000
42 -5.9817 2.00000
43 -5.8291 2.00000
44 -4.6950 2.00000
45 -2.1006 -0.00000
46 -0.4450 -0.00000
47 -0.1460 -0.00000
48 0.1048 -0.00000
49 0.1517 -0.00000
50 0.2522 -0.00000
51 0.3942 -0.00000
52 0.4973 -0.00000
53 0.5529 -0.00000
54 0.6057 -0.00000
55 0.7138 -0.00000
56 0.7867 -0.00000
57 0.8151 0.00000
58 0.8265 0.00000
59 0.8850 0.00000
60 0.9847 0.00000
61 1.0059 0.00000
62 1.0721 0.00000
63 1.1443 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
13.777 16.540 -0.005 0.002 0.001 -0.019 0.005 0.003
16.540 19.859 -0.007 0.002 0.001 -0.024 0.006 0.003
-0.005 -0.007 -7.089 -0.013 -0.024 -9.779 -0.021 -0.037
0.002 0.002 -0.013 -7.134 0.000 -0.021 -9.849 0.001
0.001 0.001 -0.024 0.000 -7.132 -0.037 0.001 -9.847
-0.019 -0.024 -9.779 -0.021 -0.037 -12.832 -0.032 -0.058
0.005 0.006 -0.021 -9.849 0.001 -0.032 -12.939 0.001
0.003 0.003 -0.037 0.001 -9.847 -0.058 0.001 -12.936
total augmentation occupancy for first ion, spin component: 1
8.194 -3.918 1.127 -0.230 -0.110 -0.318 0.063 0.030
-3.918 1.999 -0.978 0.182 0.085 0.201 -0.038 -0.016
1.127 -0.978 2.242 0.059 0.129 -0.307 -0.053 -0.088
-0.230 0.182 0.059 2.419 0.054 -0.054 -0.469 -0.014
-0.110 0.085 0.129 0.054 2.482 -0.088 -0.013 -0.472
-0.318 0.201 -0.307 -0.054 -0.088 0.049 0.015 0.025
0.063 -0.038 -0.053 -0.469 -0.013 0.015 0.092 0.006
0.030 -0.016 -0.088 -0.014 -0.472 0.025 0.006 0.096
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 6.46909 6.46909 6.46909
Ewald 2008.80171 2154.64568 2116.18950 1149.09439 509.65703 511.50714
Hartree 2832.63982 3350.10529 3073.88053 943.90650 359.59937 467.53180
E(xc) -343.50099 -344.56767 -343.98344 0.50299 0.34659 0.12452
Local -5725.79403 -6430.16896 -6073.48439 -2071.95505 -850.16958 -979.74968
n-local -132.77892 -141.15554 -132.87220 3.35905 2.56783 2.04937
augment 16.81866 19.12054 17.03028 -1.05526 -0.82227 -0.58571
Kinetic 1335.97748 1376.22728 1332.30666 -18.78562 -18.88315 -1.88867
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.3671759 -9.3242777 -4.4639642 5.0669996 2.2958243 -1.0112254
in kB -0.4867685 -3.3198103 -1.5893472 1.8040515 0.8174039 -0.3600361
external PRESSURE = -1.7986420 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 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
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.114E+03 -.126E+03 -.678E+01 0.117E+03 0.986E+02 0.117E+02 -.174E+01 0.272E+02 -.405E+01 0.119E-04 -.241E-03 -.271E-05
0.309E+02 -.388E+02 0.375E+02 -.366E+02 0.389E+02 -.409E+02 0.614E+01 0.153E+00 0.369E+01 0.289E-04 -.463E-04 0.145E-04
-.201E+02 -.693E+02 -.631E+02 0.197E+02 0.733E+02 0.692E+02 -.578E+00 -.411E+01 -.565E+01 0.335E-06 -.530E-04 -.890E-05
-.698E+02 -.596E+02 0.430E+02 0.760E+02 0.635E+02 -.482E+02 -.527E+01 -.374E+01 0.390E+01 -.227E-05 -.570E-04 0.414E-05
-.540E+02 0.202E+02 -.720E+02 0.576E+02 -.228E+02 0.753E+02 -.367E+01 0.248E+01 -.337E+01 -.992E-05 -.128E-04 -.346E-04
-.392E+02 -.634E+02 -.207E+02 0.417E+02 0.681E+02 0.184E+02 -.248E+01 -.459E+01 0.234E+01 -.776E-05 -.204E-04 -.148E-04
0.382E+02 -.316E+02 -.717E+02 -.426E+02 0.333E+02 0.749E+02 0.438E+01 -.160E+01 -.316E+01 -.253E-05 -.108E-05 -.218E-04
-.803E+02 0.340E+02 0.289E+02 0.842E+02 -.370E+02 -.314E+02 -.409E+01 0.298E+01 0.244E+01 -.846E-05 0.161E-04 -.222E-05
-.508E+02 -.586E+02 0.248E+02 0.511E+02 0.642E+02 -.265E+02 -.252E+00 -.548E+01 0.176E+01 0.824E-05 -.193E-04 -.255E-05
-.575E+02 0.420E+01 -.629E+02 0.584E+02 -.435E+01 0.684E+02 -.104E+01 0.138E+00 -.545E+01 0.306E-06 -.925E-06 -.238E-04
0.592E+02 -.455E+02 -.593E+02 -.622E+02 0.495E+02 0.619E+02 0.300E+01 -.395E+01 -.264E+01 -.396E-05 0.314E-06 -.180E-04
0.547E+02 0.580E+02 -.448E+02 -.574E+02 -.628E+02 0.453E+02 0.267E+01 0.483E+01 -.491E+00 0.466E-05 0.207E-04 -.895E-05
-.188E+02 0.127E+02 -.691E+02 0.238E+02 -.132E+02 0.716E+02 -.496E+01 0.444E+00 -.260E+01 -.141E-04 -.177E-06 -.209E-04
0.425E+02 0.765E+02 0.192E+02 -.437E+02 -.819E+02 -.201E+02 0.117E+01 0.544E+01 0.927E+00 0.171E-04 0.680E-04 0.191E-04
0.781E+02 -.414E+00 -.366E+02 -.814E+02 0.226E+01 0.407E+02 0.327E+01 -.184E+01 -.409E+01 0.274E-04 0.173E-04 -.413E-05
0.530E+02 -.129E+02 0.663E+02 -.542E+02 0.157E+02 -.709E+02 0.122E+01 -.283E+01 0.460E+01 0.178E-04 0.710E-05 0.465E-04
0.624E+01 -.639E+02 -.289E+02 -.501E+01 0.676E+02 0.331E+02 -.153E+01 -.360E+01 -.393E+01 0.711E-05 -.436E-04 0.476E-05
-.299E+01 -.445E+02 0.662E+02 0.386E+01 0.459E+02 -.708E+02 -.828E+00 -.190E+01 0.481E+01 0.602E-05 -.319E-04 0.980E-06
0.622E+02 -.387E+02 -.431E+01 -.677E+02 0.379E+02 0.532E+01 0.531E+01 -.415E-01 -.139E+01 0.187E-05 -.363E-04 0.604E-05
0.584E+02 -.550E+02 0.317E+02 -.625E+02 0.591E+02 -.313E+02 0.385E+01 -.396E+01 -.388E+00 -.153E-04 0.991E-05 0.235E-04
-.397E+02 -.333E+02 0.540E+02 0.447E+02 0.361E+02 -.552E+02 -.475E+01 -.263E+01 0.110E+01 0.185E-04 0.661E-05 0.136E-04
0.197E+02 0.256E+02 0.800E+02 -.209E+02 -.291E+02 -.845E+02 0.120E+01 0.325E+01 0.425E+01 0.321E-05 -.937E-05 0.550E-05
-.394E+02 0.502E+02 0.643E+02 0.418E+02 -.522E+02 -.686E+02 -.239E+01 0.205E+01 0.429E+01 0.894E-05 0.126E-04 -.592E-05
-.146E+02 0.791E+02 -.371E+02 0.148E+02 -.828E+02 0.407E+02 -.969E-01 0.389E+01 -.355E+01 -.590E-06 0.232E-04 0.130E-04
-.621E+02 0.127E+03 0.517E+02 0.600E+02 -.125E+03 -.517E+02 0.220E+01 -.158E+01 -.230E-01 -.963E-05 0.794E-04 0.381E-04
-.741E+02 -.931E+02 -.224E+03 0.763E+02 0.978E+02 0.229E+03 -.223E+01 -.462E+01 -.472E+01 -.103E-04 -.473E-04 -.115E-03
-.254E+03 -.179E+02 -.619E+01 0.260E+03 0.211E+02 0.756E+01 -.614E+01 -.307E+01 -.144E+01 0.121E-03 0.558E-04 0.684E-05
0.129E+03 0.199E+02 -.224E+03 -.130E+03 -.214E+02 0.231E+03 0.375E+00 0.153E+01 -.622E+01 -.143E-04 0.215E-04 -.864E-04
0.231E+03 0.102E+03 0.677E+02 -.237E+03 -.102E+03 -.691E+02 0.602E+01 0.814E+00 0.138E+01 0.907E-04 0.126E-03 0.838E-04
0.310E+02 -.999E+02 0.612E+02 -.305E+02 0.955E+02 -.614E+02 -.592E+00 0.397E+01 0.440E+00 0.181E-04 -.144E-03 0.246E-05
0.473E+02 -.483E+02 0.175E+03 -.470E+02 0.472E+02 -.172E+03 -.278E+00 0.995E+00 -.234E+01 -.506E-05 0.540E-06 0.937E-04
-.258E+01 0.192E+02 0.930E+02 0.357E+01 -.189E+02 -.945E+02 -.103E+01 -.192E+00 0.157E+01 -.448E-04 0.288E-04 0.808E-04
-.917E+01 -.495E+02 0.823E+02 0.911E+01 0.428E+02 -.803E+02 -.259E+00 0.695E+01 -.198E+01 -.303E-04 0.251E-04 0.372E-04
-.187E+01 0.112E+03 -.180E+03 -.144E+02 -.139E+03 0.185E+03 0.162E+02 0.271E+02 -.461E+01 0.878E-04 0.504E-04 0.247E-04
-.165E+03 0.143E+03 0.143E+03 0.160E+03 -.168E+03 -.160E+03 0.509E+01 0.255E+02 0.175E+02 0.155E-03 0.121E-03 0.630E-04
0.206E+03 -.167E+03 -.120E+02 -.215E+03 0.197E+03 -.246E+01 0.895E+01 -.299E+02 0.146E+02 -.371E-04 -.102E-04 0.135E-03
0.175E+02 0.269E+03 0.357E+02 0.551E+01 -.294E+03 -.278E+02 -.230E+02 0.251E+02 -.784E+01 -.208E-03 0.143E-03 0.196E-04
-----------------------------------------------------------------------------------------------
-.391E+01 -.651E+02 0.427E+00 -.497E-13 -.114E-12 0.675E-13 0.390E+01 0.651E+02 -.421E+00 0.211E-03 0.588E-04 0.367E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.83490 10.88334 7.84905 1.401519 -0.059667 0.865356
7.94958 10.90942 7.34579 0.405543 0.264234 0.255941
8.88329 11.49624 8.66591 -0.969297 -0.126685 0.450631
9.52046 11.38376 7.32189 0.942041 0.148388 -1.333322
8.73922 7.97406 11.04957 -0.039016 -0.102058 -0.123050
8.48733 9.35747 9.94017 -0.010597 0.062901 0.034937
7.15366 8.78712 11.00514 -0.012691 0.079806 0.014049
11.34175 7.16678 7.22142 -0.173324 -0.043323 -0.105131
10.60818 8.79805 7.36473 0.123486 0.149651 0.035089
10.73811 7.72667 8.79156 -0.223569 -0.016360 0.032659
3.53883 7.99324 9.76488 -0.012786 0.002993 -0.030554
3.59420 6.25752 9.33949 -0.019354 -0.017225 -0.010058
5.10234 7.12772 9.75970 0.008870 0.009317 -0.063286
2.55204 4.03456 6.10465 -0.009411 0.001915 0.004289
2.13364 5.46352 7.10015 -0.027476 0.000655 0.003333
2.54566 5.66539 5.37032 -0.059876 0.000921 -0.042184
6.63868 10.83316 7.60188 -0.297638 0.007475 0.240233
6.45467 10.52426 5.84653 0.037904 -0.544414 0.287070
5.19922 10.11791 7.12025 -0.108555 -0.825150 -0.379380
4.04538 8.39199 5.19266 -0.236313 0.169039 -0.002435
5.75280 8.12501 4.89911 0.212151 0.094048 -0.038749
4.57058 6.96391 4.27857 -0.066852 -0.172203 -0.218087
7.19846 5.77052 6.20432 -0.034887 0.132634 0.017516
6.72968 5.37485 7.86198 0.058572 0.242856 0.020210
6.70695 6.18171 7.10349 0.089004 0.110014 -0.042320
8.01007 8.47460 10.38911 -0.012007 0.101798 0.034847
10.54788 7.75827 7.70514 0.013876 0.131268 -0.064326
4.12781 7.21929 9.24985 -0.027732 -0.014025 0.052687
2.78055 5.09535 6.28560 -0.064104 -0.020727 -0.029496
6.26795 10.12195 6.86664 -0.076510 -0.448754 0.268607
4.81085 7.61875 5.11864 -0.024485 -0.062500 0.110808
4.95116 6.65722 6.70674 -0.045673 0.074635 0.019748
7.71532 7.63487 7.73919 -0.316822 0.258823 -0.046619
7.54304 7.57482 9.38564 -0.070011 0.253211 -0.130568
9.27863 7.21525 7.34337 -0.260498 0.381928 -0.187986
4.27932 7.61216 7.88647 -0.089025 -0.019054 0.084776
4.15476 5.20473 6.62731 -0.004457 -0.206365 0.014764
-----------------------------------------------------------------------------------
total drift: -0.016906 -0.004821 0.005965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -194.4871729682 eV
energy without entropy= -194.4987687790 energy(sigma->0) = -194.49103824
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.3 %
volume of typ 4: 0.3 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.988 2.223 0.021 3.233
2 0.160 0.005 0.000 0.165
3 0.164 0.004 0.000 0.168
4 0.171 0.004 0.000 0.175
5 0.166 0.002 0.000 0.168
6 0.166 0.002 0.000 0.168
7 0.167 0.002 0.000 0.169
8 0.166 0.002 0.000 0.169
9 0.167 0.002 0.000 0.169
10 0.166 0.002 0.000 0.169
11 0.167 0.002 0.000 0.169
12 0.167 0.002 0.000 0.169
13 0.166 0.002 0.000 0.168
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.167 0.002 0.000 0.169
17 0.170 0.002 0.000 0.172
18 0.160 0.002 0.000 0.162
19 0.162 0.002 0.000 0.164
20 0.163 0.002 0.000 0.165
21 0.163 0.002 0.000 0.165
22 0.164 0.002 0.000 0.166
23 0.158 0.002 0.000 0.161
24 0.157 0.002 0.000 0.159
25 0.671 1.486 0.013 2.170
26 0.667 1.451 0.040 2.158
27 0.667 1.451 0.040 2.157
28 0.666 1.450 0.040 2.156
29 0.666 1.452 0.041 2.159
30 0.679 1.390 0.018 2.087
31 0.673 1.520 0.017 2.211
32 0.676 0.972 0.331 1.980
33 0.687 0.842 0.268 1.798
34 1.242 2.926 0.012 4.179
35 1.243 2.916 0.011 4.170
36 1.241 2.930 0.012 4.183
37 1.242 2.933 0.013 4.187
--------------------------------------------------
tot 15.80 26.00 0.88 42.68
total amount of memory used by VASP MPI-rank0 283379. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4177. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 113. kBytes
wavefun : 27598. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 202.182
User time (sec): 181.664
System time (sec): 20.518
Elapsed time (sec): 205.424
Maximum memory used (kb): 883440.
Average memory used (kb): N/A
Minor page faults: 290120
Major page faults: 0
Voluntary context switches: 6873