./iterations/neb0_image02_iter11_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
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 2024.09.26 21:59:13
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
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 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.262 0.480 0.523- 4 1.74 5 1.75 6 1.76
2 0.770 0.474 0.548- 8 1.74 7 1.75 9 1.75
3 0.618 0.432 0.415- 28 1.02 29 1.02 7 1.72
4 0.331 0.595 0.542- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.147 0.490 0.498- 13 1.49 14 1.49 15 1.49 1 1.75
6 0.307 0.345 0.527- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.731 0.457 0.412- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.873 0.535 0.576- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.706 0.424 0.659- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.404 0.614 0.440- 19 0.97 4 1.67
11 0.273 0.694 0.556- 4 1.49
12 0.390 0.575 0.640- 4 1.49
13 0.123 0.611 0.496- 5 1.49
14 0.096 0.433 0.588- 5 1.49
15 0.123 0.438 0.390- 5 1.49
16 0.370 0.324 0.432- 6 1.49
17 0.231 0.264 0.520- 6 1.49
18 0.357 0.327 0.634- 6 1.49
19 0.381 0.636 0.368- 10 0.97
20 0.756 0.560 0.349- 7 1.49
21 0.772 0.357 0.357- 7 1.50
22 0.918 0.558 0.466- 8 1.50
23 0.931 0.460 0.642- 8 1.49
24 0.865 0.643 0.638- 8 1.50
25 0.622 0.489 0.677- 9 1.49
26 0.762 0.435 0.761- 9 1.50
27 0.681 0.304 0.644- 9 1.49
28 0.593 0.360 0.383- 3 1.02
29 0.570 0.491 0.425- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 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 : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.262395630 0.479696830 0.522551460
0.770078640 0.474245470 0.548270390
0.618167650 0.431661180 0.415202430
0.331235750 0.594594010 0.542497240
0.147327210 0.490244990 0.498306860
0.307352600 0.344616050 0.527385730
0.730691660 0.456923290 0.412053630
0.873223350 0.535417170 0.575575010
0.705631960 0.423580160 0.658839400
0.404311660 0.613942650 0.439756360
0.272517730 0.693989960 0.556201590
0.390178440 0.575397570 0.640358510
0.122956190 0.610737790 0.495592450
0.096225030 0.432995040 0.588304550
0.122813340 0.437602330 0.389637050
0.369622130 0.323885570 0.432410920
0.231458190 0.264407480 0.519567460
0.356953570 0.326745810 0.633738950
0.380994440 0.635665460 0.367500200
0.755555340 0.559667370 0.348848500
0.771586820 0.357236850 0.357499920
0.918062540 0.558063160 0.466442320
0.931472260 0.459890550 0.642462190
0.864512160 0.642893760 0.637661830
0.622339210 0.489177680 0.677011440
0.762261680 0.434503200 0.761040690
0.681434000 0.303834770 0.643780030
0.592767520 0.360155450 0.382895700
0.570307250 0.491196780 0.425027760
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.000000 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47
number of dos NEDOS = 301 number of ions NIONS = 29
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120
support grid NGXF= 160 NGYF= 120 NGZF= 120
ions per type = 3 6 1 19
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 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 19.57 19.57*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 14.00 28.09 16.00 1.00
Ionic Valenz
ZVAL = 5.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 64.0000 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 = 0.53E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 74.48 502.63
Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626
Thomas-Fermi vector in A = 1.517676
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 15
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 : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04166667 0.00000000 0.250
0.00000000 0.00000000 0.04166667 0.250
0.00000000 0.04166667 0.04166667 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.26239563 0.47969683 0.52255146
0.77007864 0.47424547 0.54827039
0.61816765 0.43166118 0.41520243
0.33123575 0.59459401 0.54249724
0.14732721 0.49024499 0.49830686
0.30735260 0.34461605 0.52738573
0.73069166 0.45692329 0.41205363
0.87322335 0.53541717 0.57557501
0.70563196 0.42358016 0.65883940
0.40431166 0.61394265 0.43975636
0.27251773 0.69398996 0.55620159
0.39017844 0.57539757 0.64035851
0.12295619 0.61073779 0.49559245
0.09622503 0.43299504 0.58830455
0.12281334 0.43760233 0.38963705
0.36962213 0.32388557 0.43241092
0.23145819 0.26440748 0.51956746
0.35695357 0.32674581 0.63373895
0.38099444 0.63566546 0.36750020
0.75555534 0.55966737 0.34884850
0.77158682 0.35723685 0.35749992
0.91806254 0.55806316 0.46644232
0.93147226 0.45989055 0.64246219
0.86451216 0.64289376 0.63766183
0.62233921 0.48917768 0.67701144
0.76226168 0.43450320 0.76104069
0.68143400 0.30383477 0.64378003
0.59276752 0.36015545 0.38289570
0.57030725 0.49119678 0.42502776
position of ions in cartesian coordinates (Angst):
3.93593445 5.75636196 6.27061752
11.55117960 5.69094564 6.57924468
9.27251475 5.17993416 4.98242916
4.96853625 7.13512812 6.50996688
2.20990815 5.88293988 5.97968232
4.61028900 4.13539260 6.32862876
10.96037490 5.48307948 4.94464356
13.09835025 6.42500604 6.90690012
10.58447940 5.08296192 7.90607280
6.06467490 7.36731180 5.27707632
4.08776595 8.32787952 6.67441908
5.85267660 6.90477084 7.68430212
1.84434285 7.32885348 5.94710940
1.44337545 5.19594048 7.05965460
1.84220010 5.25122796 4.67564460
5.54433195 3.88662684 5.18893104
3.47187285 3.17288976 6.23480952
5.35430355 3.92094972 7.60486740
5.71491660 7.62798552 4.41000240
11.33333010 6.71600844 4.18618200
11.57380230 4.28684220 4.28999904
13.77093810 6.69675792 5.59730784
13.97208390 5.51868660 7.70954628
12.96768240 7.71472512 7.65194196
9.33508815 5.87013216 8.12413728
11.43392520 5.21403840 9.13248828
10.22151000 3.64601724 7.72536036
8.89151280 4.32186540 4.59474840
8.55460875 5.89436136 5.10033312
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2426
Maximum index for augmentation-charges 4333 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4039367E+03 (-0.1591958E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3224.15902794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50587139
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00528554
eigenvalues EBANDS = -342.66827538
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.93671385 eV
energy without entropy = 403.94199939 energy(sigma->0) = 403.93847570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.4169329E+03 (-0.3984021E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3224.15902794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50587139
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00611123
eigenvalues EBANDS = -759.61253767
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.99615167 eV
energy without entropy = -13.00226290 energy(sigma->0) = -12.99818875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1264300E+03 (-0.1257060E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3224.15902794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50587139
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01565042
eigenvalues EBANDS = -886.05212342
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.42619822 eV
energy without entropy = -139.44184865 energy(sigma->0) = -139.43141503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9518849E+01 (-0.9493418E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3224.15902794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50587139
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01875701
eigenvalues EBANDS = -895.57407884
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.94504706 eV
energy without entropy = -148.96380407 energy(sigma->0) = -148.95129939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2762896E+00 (-0.2761616E+00)
number of electron 64.0000034 magnetization
augmentation part 1.0298865 magnetization
Broyden mixing:
rms(total) = 0.24794E+01 rms(broyden)= 0.24782E+01
rms(prec ) = 0.27938E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3224.15902794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.50587139
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01915754
eigenvalues EBANDS = -895.85076899
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22133668 eV
energy without entropy = -149.24049422 energy(sigma->0) = -149.22772252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1244362E+02 (-0.3758853E+01)
number of electron 64.0000035 magnetization
augmentation part 0.5852434 magnetization
Broyden mixing:
rms(total) = 0.13106E+01 rms(broyden)= 0.13104E+01
rms(prec ) = 0.14028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
1.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3338.05821529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.36599821
PAW double counting = 3166.86527952 -3068.16730557
entropy T*S EENTRO = 0.02633381
eigenvalues EBANDS = -776.05384462
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.77771273 eV
energy without entropy = -136.80404654 energy(sigma->0) = -136.78649067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1443511E+01 (-0.4872431E+00)
number of electron 64.0000035 magnetization
augmentation part 0.4610739 magnetization
Broyden mixing:
rms(total) = 0.60157E+00 rms(broyden)= 0.60136E+00
rms(prec ) = 0.66374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
1.2874 1.3616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3382.39268982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.12772550
PAW double counting = 5312.38373962 -5214.16832589
entropy T*S EENTRO = 0.02367523
eigenvalues EBANDS = -733.55236805
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.33420220 eV
energy without entropy = -135.35787744 energy(sigma->0) = -135.34209395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6270642E+00 (-0.9113932E-01)
number of electron 64.0000035 magnetization
augmentation part 0.4919365 magnetization
Broyden mixing:
rms(total) = 0.21055E+00 rms(broyden)= 0.21053E+00
rms(prec ) = 0.25083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
2.2305 1.1170 1.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3402.75102839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.96549135
PAW double counting = 6197.29404284 -6099.27355605
entropy T*S EENTRO = 0.02006472
eigenvalues EBANDS = -714.20619371
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.70713805 eV
energy without entropy = -134.72720277 energy(sigma->0) = -134.71382629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1560265E+00 (-0.2975383E-01)
number of electron 64.0000034 magnetization
augmentation part 0.4979131 magnetization
Broyden mixing:
rms(total) = 0.59681E-01 rms(broyden)= 0.59635E-01
rms(prec ) = 0.94684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3762
2.2095 1.1585 1.1585 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3424.32994280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.47651150
PAW double counting = 6661.90637845 -6564.02308114
entropy T*S EENTRO = 0.01746986
eigenvalues EBANDS = -693.84248858
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55111151 eV
energy without entropy = -134.56858137 energy(sigma->0) = -134.55693480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1919631E-01 (-0.5001851E-02)
number of electron 64.0000034 magnetization
augmentation part 0.4918841 magnetization
Broyden mixing:
rms(total) = 0.39647E-01 rms(broyden)= 0.39630E-01
rms(prec ) = 0.67336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.0177 2.0177 0.9571 1.1759 1.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3431.42598874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.75180951
PAW double counting = 6657.61117891 -6559.72033585
entropy T*S EENTRO = 0.01606229
eigenvalues EBANDS = -687.00868253
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53191520 eV
energy without entropy = -134.54797749 energy(sigma->0) = -134.53726930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8398418E-02 (-0.9159666E-03)
number of electron 64.0000034 magnetization
augmentation part 0.4911795 magnetization
Broyden mixing:
rms(total) = 0.17710E-01 rms(broyden)= 0.17707E-01
rms(prec ) = 0.42518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.4577 2.4577 1.0320 1.0320 1.1335 1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3436.83982637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.89834660
PAW double counting = 6619.59506447 -6521.67101629
entropy T*S EENTRO = 0.01695983
eigenvalues EBANDS = -681.76708623
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52351678 eV
energy without entropy = -134.54047661 energy(sigma->0) = -134.52917006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4447837E-02 (-0.7890668E-03)
number of electron 64.0000034 magnetization
augmentation part 0.4910440 magnetization
Broyden mixing:
rms(total) = 0.12479E-01 rms(broyden)= 0.12476E-01
rms(prec ) = 0.27441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5994
2.9799 2.5387 0.9227 1.1868 1.1868 1.1904 1.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3443.24529835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.10312380
PAW double counting = 6606.12302315 -6508.18315815
entropy T*S EENTRO = 0.01723182
eigenvalues EBANDS = -675.57803242
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51906894 eV
energy without entropy = -134.53630076 energy(sigma->0) = -134.52481288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.3656555E-02 (-0.3464138E-03)
number of electron 64.0000034 magnetization
augmentation part 0.4909935 magnetization
Broyden mixing:
rms(total) = 0.89262E-02 rms(broyden)= 0.89249E-02
rms(prec ) = 0.17180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7556
4.0329 2.3483 2.3483 1.1245 1.1245 0.9452 1.0606 1.0606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3446.84951066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14757665
PAW double counting = 6580.65431388 -6482.70097931
entropy T*S EENTRO = 0.01637629
eigenvalues EBANDS = -672.03454354
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52272550 eV
energy without entropy = -134.53910178 energy(sigma->0) = -134.52818426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6899123E-02 (-0.2490115E-03)
number of electron 64.0000034 magnetization
augmentation part 0.4915053 magnetization
Broyden mixing:
rms(total) = 0.55218E-02 rms(broyden)= 0.55200E-02
rms(prec ) = 0.91023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8348
4.8855 2.6793 2.2598 1.1393 1.1393 1.2366 1.2366 0.9682 0.9682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3449.80225589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19151722
PAW double counting = 6584.36326706 -6486.40873888
entropy T*S EENTRO = 0.01620590
eigenvalues EBANDS = -669.13366123
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52962462 eV
energy without entropy = -134.54583052 energy(sigma->0) = -134.53502659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5669191E-02 (-0.1272611E-03)
number of electron 64.0000034 magnetization
augmentation part 0.4921168 magnetization
Broyden mixing:
rms(total) = 0.47250E-02 rms(broyden)= 0.47232E-02
rms(prec ) = 0.66742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
5.6493 2.6239 2.3193 1.5173 1.1093 1.1093 0.9903 0.9903 1.0633 1.0633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.45133223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18077254
PAW double counting = 6583.16482036 -6485.21139722
entropy T*S EENTRO = 0.01696386
eigenvalues EBANDS = -668.47916232
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53529381 eV
energy without entropy = -134.55225767 energy(sigma->0) = -134.54094843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3493575E-02 (-0.3554525E-04)
number of electron 64.0000034 magnetization
augmentation part 0.4917685 magnetization
Broyden mixing:
rms(total) = 0.36107E-02 rms(broyden)= 0.36100E-02
rms(prec ) = 0.49745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9532
6.5436 3.0385 2.2283 2.2283 1.2368 1.2368 1.0814 1.0814 0.9895 0.9101
0.9101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.71179142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17775827
PAW double counting = 6589.26838416 -6491.31633974
entropy T*S EENTRO = 0.01688553
eigenvalues EBANDS = -668.21772539
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53878739 eV
energy without entropy = -134.55567292 energy(sigma->0) = -134.54441590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2564220E-02 (-0.3889246E-04)
number of electron 64.0000034 magnetization
augmentation part 0.4916386 magnetization
Broyden mixing:
rms(total) = 0.12699E-02 rms(broyden)= 0.12688E-02
rms(prec ) = 0.22631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9979
7.1707 3.4698 2.3528 2.3528 1.2150 1.2150 1.0910 1.0910 1.1764 0.9468
0.9468 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.74479033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16819197
PAW double counting = 6592.16724571 -6494.21525783
entropy T*S EENTRO = 0.01657958
eigenvalues EBANDS = -668.17736191
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54135161 eV
energy without entropy = -134.55793119 energy(sigma->0) = -134.54687813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1260655E-02 (-0.1243523E-04)
number of electron 64.0000034 magnetization
augmentation part 0.4914498 magnetization
Broyden mixing:
rms(total) = 0.17774E-02 rms(broyden)= 0.17766E-02
rms(prec ) = 0.22639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0312
7.7805 3.6468 2.3711 2.3711 1.1145 1.1145 1.4084 1.4084 1.1804 1.1804
0.9532 0.9532 0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.83709269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16871748
PAW double counting = 6592.11126479 -6494.15971726
entropy T*S EENTRO = 0.01660056
eigenvalues EBANDS = -668.08642635
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54261226 eV
energy without entropy = -134.55921282 energy(sigma->0) = -134.54814578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7146372E-03 (-0.4355849E-05)
number of electron 64.0000034 magnetization
augmentation part 0.4914874 magnetization
Broyden mixing:
rms(total) = 0.55631E-03 rms(broyden)= 0.55606E-03
rms(prec ) = 0.91411E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1381
8.3147 4.5162 2.8397 2.5033 2.0880 1.1131 1.1131 1.1983 1.1983 1.0600
0.9380 1.0049 1.0228 1.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.83987330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16743016
PAW double counting = 6590.13346948 -6492.18164617
entropy T*S EENTRO = 0.01665965
eigenvalues EBANDS = -668.08340793
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54332690 eV
energy without entropy = -134.55998655 energy(sigma->0) = -134.54888011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.4314081E-03 (-0.5090917E-05)
number of electron 64.0000034 magnetization
augmentation part 0.4915840 magnetization
Broyden mixing:
rms(total) = 0.85522E-03 rms(broyden)= 0.85493E-03
rms(prec ) = 0.97626E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0627
8.3169 4.6336 2.8942 2.5559 2.1140 1.1082 1.1082 1.2183 1.2183 1.0878
1.0878 0.9611 0.9611 0.9302 0.7446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.83326912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16691703
PAW double counting = 6589.00165347 -6491.04962744
entropy T*S EENTRO = 0.01673429
eigenvalues EBANDS = -668.09020774
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54375831 eV
energy without entropy = -134.56049260 energy(sigma->0) = -134.54933640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.4937730E-04 (-0.3561214E-06)
number of electron 64.0000034 magnetization
augmentation part 0.4915858 magnetization
Broyden mixing:
rms(total) = 0.53214E-03 rms(broyden)= 0.53208E-03
rms(prec ) = 0.61430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0720
8.4765 5.0462 2.8331 2.5511 2.0525 1.2545 1.2545 1.3087 1.3087 1.1692
1.1692 0.9189 0.9552 0.9552 0.9493 0.9493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.83618733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16703749
PAW double counting = 6589.18672759 -6491.23454569
entropy T*S EENTRO = 0.01669866
eigenvalues EBANDS = -668.08757961
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54380768 eV
energy without entropy = -134.56050634 energy(sigma->0) = -134.54937390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.5255236E-04 (-0.9704219E-06)
number of electron 64.0000034 magnetization
augmentation part 0.4915609 magnetization
Broyden mixing:
rms(total) = 0.30617E-03 rms(broyden)= 0.30598E-03
rms(prec ) = 0.36761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1159
8.6574 5.6940 3.0035 2.3714 2.1166 2.1166 1.2472 1.2472 1.0944 1.0944
1.1888 1.1888 1.1826 0.9427 0.9427 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.83741768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16698358
PAW double counting = 6589.67496398 -6491.72275692
entropy T*S EENTRO = 0.01665285
eigenvalues EBANDS = -668.08632726
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54386024 eV
energy without entropy = -134.56051309 energy(sigma->0) = -134.54941119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.3111996E-04 (-0.2179194E-06)
number of electron 64.0000034 magnetization
augmentation part 0.4915597 magnetization
Broyden mixing:
rms(total) = 0.10496E-03 rms(broyden)= 0.10485E-03
rms(prec ) = 0.13554E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1523
9.0090 6.1396 3.5305 2.5617 2.3672 2.0894 1.2424 1.2424 1.1070 1.1070
1.1841 1.1841 1.0383 1.0383 1.0853 0.9860 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.84317565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16716676
PAW double counting = 6589.83356221 -6491.88148772
entropy T*S EENTRO = 0.01667108
eigenvalues EBANDS = -668.08066924
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54389136 eV
energy without entropy = -134.56056243 energy(sigma->0) = -134.54944838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1645558E-04 (-0.1780286E-06)
number of electron 64.0000034 magnetization
augmentation part 0.4915459 magnetization
Broyden mixing:
rms(total) = 0.79809E-04 rms(broyden)= 0.79742E-04
rms(prec ) = 0.92489E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1126
9.0417 6.2318 3.5229 2.5768 2.1713 2.1713 1.3071 1.3071 1.1273 1.1273
1.2003 1.2003 1.2791 1.2791 0.9583 0.9583 0.8924 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.84468448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16720156
PAW double counting = 6589.84160017 -6491.88954283
entropy T*S EENTRO = 0.01667090
eigenvalues EBANDS = -668.07919433
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54390781 eV
energy without entropy = -134.56057871 energy(sigma->0) = -134.54946478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3294009E-05 (-0.3570018E-07)
number of electron 64.0000034 magnetization
augmentation part 0.4915459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1710.59804977
-Hartree energ DENC = -3450.84402642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16711612
PAW double counting = 6589.78095893 -6491.82886670
entropy T*S EENTRO = 0.01666591
eigenvalues EBANDS = -668.07980014
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54391111 eV
energy without entropy = -134.56057701 energy(sigma->0) = -134.54946641
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7089 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -72.3692 2 -71.9255 3 -72.1812 4 -93.2690 5 -92.9359
6 -93.0297 7 -92.7389 8 -92.6729 9 -92.6058 10 -80.1323
11 -40.1416 12 -40.0692 13 -40.1706 14 -40.0248 15 -40.0369
16 -40.1463 17 -40.2869 18 -40.1713 19 -44.4687 20 -39.6617
21 -39.6797 22 -39.9450 23 -39.8190 24 -39.8030 25 -39.7136
26 -39.7793 27 -39.7644 28 -42.8862 29 -42.7401
E-fermi : -5.0699 XC(G=0): -1.8722 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4975 2.00000
2 -20.3484 2.00000
3 -20.1266 2.00000
4 -19.5853 2.00000
5 -13.5203 2.00000
6 -13.0018 2.00000
7 -12.7528 2.00000
8 -12.6811 2.00000
9 -12.1641 2.00000
10 -11.3605 2.00000
11 -11.2005 2.00000
12 -10.7391 2.00000
13 -9.3817 2.00000
14 -9.2852 2.00000
15 -9.0691 2.00000
16 -8.8852 2.00000
17 -8.7125 2.00000
18 -8.4085 2.00000
19 -8.1789 2.00000
20 -8.0226 2.00000
21 -7.8046 2.00000
22 -7.6412 2.00000
23 -7.4189 2.00000
24 -7.3052 2.00000
25 -7.2540 2.00000
26 -7.2168 2.00000
27 -7.1430 2.00000
28 -6.9712 2.00000
29 -6.8628 2.00000
30 -5.8077 2.00000
31 -5.4629 2.01789
32 -5.2309 1.98252
33 -0.5874 -0.00000
34 -0.3135 -0.00000
35 -0.0573 -0.00000
36 0.0582 -0.00000
37 0.1710 -0.00000
38 0.4293 0.00000
39 0.5059 0.00000
40 0.6806 0.00000
41 0.7035 0.00000
42 0.7919 0.00000
43 0.8773 0.00000
44 0.9191 0.00000
45 1.0468 0.00000
46 1.1390 0.00000
47 1.1974 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4974 2.00000
2 -20.3484 2.00000
3 -20.1266 2.00000
4 -19.5853 2.00000
5 -13.5202 2.00000
6 -13.0017 2.00000
7 -12.7528 2.00000
8 -12.6811 2.00000
9 -12.1640 2.00000
10 -11.3603 2.00000
11 -11.2003 2.00000
12 -10.7389 2.00000
13 -9.3816 2.00000
14 -9.2850 2.00000
15 -9.0690 2.00000
16 -8.8851 2.00000
17 -8.7124 2.00000
18 -8.4084 2.00000
19 -8.1789 2.00000
20 -8.0226 2.00000
21 -7.8047 2.00000
22 -7.6412 2.00000
23 -7.4187 2.00000
24 -7.3051 2.00000
25 -7.2540 2.00000
26 -7.2166 2.00000
27 -7.1429 2.00000
28 -6.9711 2.00000
29 -6.8628 2.00000
30 -5.8076 2.00000
31 -5.4626 2.01798
32 -5.2307 1.98205
33 -0.5934 -0.00000
34 -0.2302 -0.00000
35 -0.0455 -0.00000
36 0.0964 -0.00000
37 0.1311 -0.00000
38 0.4491 0.00000
39 0.4875 0.00000
40 0.6848 0.00000
41 0.7590 0.00000
42 0.7978 0.00000
43 0.8902 0.00000
44 0.9090 0.00000
45 0.9734 0.00000
46 1.0213 0.00000
47 1.1213 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4974 2.00000
2 -20.3484 2.00000
3 -20.1266 2.00000
4 -19.5853 2.00000
5 -13.5201 2.00000
6 -13.0017 2.00000
7 -12.7528 2.00000
8 -12.6811 2.00000
9 -12.1640 2.00000
10 -11.3604 2.00000
11 -11.2003 2.00000
12 -10.7389 2.00000
13 -9.3816 2.00000
14 -9.2851 2.00000
15 -9.0690 2.00000
16 -8.8850 2.00000
17 -8.7124 2.00000
18 -8.4084 2.00000
19 -8.1789 2.00000
20 -8.0226 2.00000
21 -7.8045 2.00000
22 -7.6412 2.00000
23 -7.4188 2.00000
24 -7.3051 2.00000
25 -7.2541 2.00000
26 -7.2168 2.00000
27 -7.1430 2.00000
28 -6.9712 2.00000
29 -6.8627 2.00000
30 -5.8073 2.00000
31 -5.4623 2.01805
32 -5.2306 1.98193
33 -0.5949 -0.00000
34 -0.2984 -0.00000
35 0.0028 -0.00000
36 0.0998 -0.00000
37 0.1934 -0.00000
38 0.3715 0.00000
39 0.5390 0.00000
40 0.5901 0.00000
41 0.7196 0.00000
42 0.7241 0.00000
43 0.8697 0.00000
44 0.9972 0.00000
45 1.0257 0.00000
46 1.1451 0.00000
47 1.1670 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4973 2.00000
2 -20.3484 2.00000
3 -20.1265 2.00000
4 -19.5852 2.00000
5 -13.5201 2.00000
6 -13.0017 2.00000
7 -12.7526 2.00000
8 -12.6811 2.00000
9 -12.1640 2.00000
10 -11.3602 2.00000
11 -11.2002 2.00000
12 -10.7387 2.00000
13 -9.3815 2.00000
14 -9.2849 2.00000
15 -9.0689 2.00000
16 -8.8850 2.00000
17 -8.7124 2.00000
18 -8.4083 2.00000
19 -8.1787 2.00000
20 -8.0225 2.00000
21 -7.8047 2.00000
22 -7.6413 2.00000
23 -7.4187 2.00000
24 -7.3049 2.00000
25 -7.2540 2.00000
26 -7.2167 2.00000
27 -7.1430 2.00000
28 -6.9711 2.00000
29 -6.8627 2.00000
30 -5.8073 2.00000
31 -5.4622 2.01808
32 -5.2305 1.98150
33 -0.5998 -0.00000
34 -0.2297 -0.00000
35 0.0027 -0.00000
36 0.1329 -0.00000
37 0.2103 -0.00000
38 0.4199 0.00000
39 0.4972 0.00000
40 0.6060 0.00000
41 0.7079 0.00000
42 0.8218 0.00000
43 0.8609 0.00000
44 0.9418 0.00000
45 1.0117 0.00000
46 1.0181 0.00000
47 1.0732 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
13.792 16.559 -0.000 -0.000 -0.000 0.001 0.000 -0.000
16.559 19.882 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.142 -0.002 -0.001 -9.863 -0.004 -0.001
-0.000 -0.000 -0.002 -7.094 -0.008 -0.004 -9.787 -0.013
-0.000 -0.000 -0.001 -0.008 -7.142 -0.001 -0.013 -9.863
0.001 0.001 -9.863 -0.004 -0.001 -12.964 -0.006 -0.002
0.000 0.000 -0.004 -9.787 -0.013 -0.006 -12.845 -0.021
-0.000 -0.000 -0.001 -0.013 -9.863 -0.002 -0.021 -12.963
total augmentation occupancy for first ion, spin component: 1
7.512 -3.436 -0.021 -0.003 0.016 0.004 -0.001 -0.006
-3.436 1.649 0.029 0.007 -0.010 -0.004 0.000 0.004
-0.021 0.029 2.360 0.014 0.023 -0.432 -0.008 -0.006
-0.003 0.007 0.014 2.058 0.054 -0.008 -0.243 -0.033
0.016 -0.010 0.023 0.054 2.352 -0.006 -0.033 -0.430
0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2164.80333 -221.73453 -232.47264 205.03483 -66.45982 13.58285
Hartree 2506.41165 487.62077 456.81155 111.40588 -51.10968 5.83038
E(xc) -230.17662 -230.84742 -230.77134 0.20295 -0.02139 0.12061
Local -5311.10266 -920.17641 -878.00495 -312.81542 118.02857 -14.28239
n-local 108.83472 106.73437 104.42600 1.32717 0.63376 0.27642
augment -20.33893 -20.08256 -20.90814 0.07617 0.22282 -0.27047
Kinetic 772.80083 789.63068 792.22289 -5.04995 -1.34072 -5.25789
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2983934 -3.3858078 -3.2273369 0.1816346 -0.0464580 -0.0004916
in kB -2.4465792 -2.5114187 -2.3938732 0.1347272 -0.0344602 -0.0003646
external PRESSURE = -2.4506237 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.440E+02 0.222E+02 -.178E+02 -.440E+02 -.208E+02 0.182E+02 0.104E-01 -.141E+01 -.378E+00 -.146E-04 0.412E-04 -.649E-04
-.409E+02 -.873E+01 -.272E+02 0.401E+02 0.921E+01 0.260E+02 0.791E+00 -.480E+00 0.117E+01 0.669E-05 0.106E-03 -.459E-04
0.489E+02 0.372E+02 0.617E+02 -.424E+02 -.374E+02 -.551E+02 -.669E+01 0.227E+00 -.661E+01 -.175E-03 -.113E-03 -.149E-03
0.172E+02 -.931E+02 -.993E+02 -.177E+02 0.942E+02 0.102E+03 0.553E+00 -.114E+01 -.227E+01 -.355E-03 -.160E-03 0.463E-04
0.106E+03 -.475E+01 0.216E+02 -.109E+03 0.514E+01 -.219E+02 0.246E+01 -.386E+00 0.270E+00 0.250E-03 0.267E-04 0.986E-05
-.205E+02 0.136E+03 -.130E+02 0.210E+02 -.138E+03 0.132E+02 -.571E+00 0.205E+01 -.169E+00 -.109E-03 0.150E-03 0.804E-05
-.599E+02 0.126E+01 0.120E+03 0.598E+02 -.162E+01 -.122E+03 0.147E+00 0.359E+00 0.219E+01 0.248E-03 0.757E-04 0.175E-03
-.938E+02 -.600E+02 -.345E+02 0.957E+02 0.605E+02 0.347E+02 -.189E+01 -.576E+00 -.237E+00 -.197E-03 -.849E-04 -.506E-05
0.389E+02 0.480E+02 -.124E+03 -.395E+02 -.486E+02 0.126E+03 0.601E+00 0.655E+00 -.237E+01 0.120E-03 0.971E-04 -.116E-03
-.100E+03 -.986E+02 0.792E+02 0.135E+03 0.925E+02 -.661E+02 -.350E+02 0.605E+01 -.131E+02 -.211E-03 0.155E-03 -.397E-03
0.206E+02 -.459E+02 -.138E+02 -.224E+02 0.484E+02 0.141E+02 0.183E+01 -.251E+01 -.361E+00 -.310E-04 0.998E-05 0.477E-05
-.189E+02 -.731E+01 -.461E+02 0.208E+02 0.684E+01 0.486E+02 -.189E+01 0.473E+00 -.251E+01 -.193E-04 0.605E-05 0.246E-04
0.195E+02 -.374E+02 0.419E+01 -.203E+02 0.404E+02 -.426E+01 0.788E+00 -.299E+01 0.656E-01 0.170E-04 0.186E-04 -.459E-05
0.212E+02 0.177E+02 -.264E+02 -.228E+02 -.191E+02 0.287E+02 0.161E+01 0.142E+01 -.224E+01 0.849E-05 -.657E-05 0.172E-04
0.177E+02 0.154E+02 0.377E+02 -.185E+02 -.167E+02 -.403E+02 0.777E+00 0.129E+01 0.267E+01 0.340E-05 0.225E-05 -.290E-05
-.161E+02 0.269E+02 0.284E+02 0.180E+02 -.275E+02 -.307E+02 -.191E+01 0.512E+00 0.234E+01 -.579E-05 -.191E-04 -.581E-05
0.218E+02 0.409E+02 0.664E+00 -.241E+02 -.429E+02 -.843E+00 0.232E+01 0.202E+01 0.187E+00 0.890E-06 -.523E-05 0.819E-05
-.145E+02 0.232E+02 -.361E+02 0.160E+02 -.237E+02 0.388E+02 -.154E+01 0.449E+00 -.264E+01 -.318E-05 -.309E-04 0.201E-04
0.249E+02 -.382E+02 0.961E+02 -.276E+02 0.404E+02 -.104E+03 0.274E+01 -.223E+01 0.749E+01 -.720E-04 0.478E-04 -.127E-03
-.124E+02 -.340E+02 0.357E+02 0.131E+02 0.365E+02 -.373E+02 -.757E+00 -.252E+01 0.158E+01 0.153E-04 0.134E-04 -.418E-04
-.214E+02 0.354E+02 0.312E+02 0.227E+02 -.379E+02 -.326E+02 -.128E+01 0.244E+01 0.135E+01 0.206E-04 0.538E-06 -.434E-04
-.214E+02 -.157E+02 0.283E+02 0.227E+02 0.163E+02 -.309E+02 -.137E+01 -.575E+00 0.264E+01 0.263E-04 0.110E-04 -.265E-04
-.242E+02 0.172E+02 -.260E+02 0.260E+02 -.190E+02 0.277E+02 -.180E+01 0.186E+01 -.165E+01 0.337E-04 -.355E-05 0.312E-04
-.579E+01 -.398E+02 -.226E+02 0.553E+01 0.425E+02 0.241E+02 0.261E+00 -.263E+01 -.152E+01 0.180E-04 0.158E-04 0.374E-04
0.263E+02 -.156E+02 -.266E+02 -.289E+02 0.173E+02 0.271E+02 0.257E+01 -.161E+01 -.444E+00 -.325E-04 0.160E-04 0.403E-04
-.133E+02 0.363E+01 -.446E+02 0.150E+02 -.339E+01 0.471E+02 -.168E+01 -.239E+00 -.250E+01 0.943E-05 0.416E-05 0.668E-04
0.800E+01 0.444E+02 -.138E+02 -.875E+01 -.473E+02 0.134E+02 0.755E+00 0.294E+01 0.369E+00 -.324E-04 -.192E-04 0.312E-04
0.306E+02 0.715E+02 0.390E+02 -.333E+02 -.776E+02 -.417E+02 0.271E+01 0.614E+01 0.272E+01 -.586E-04 -.989E-04 -.639E-04
0.474E+02 -.463E+02 0.310E+01 -.524E+02 0.513E+02 -.223E+01 0.509E+01 -.504E+01 -.872E+00 -.833E-04 0.701E-04 -.231E-05
-----------------------------------------------------------------------------------------------
0.303E+02 -.455E+01 0.148E+02 0.711E-14 0.149E-12 0.822E-13 -.303E+02 0.456E+01 -.148E+02 -.622E-03 0.326E-03 -.575E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93593 5.75636 6.27062 0.004148 -0.005163 -0.008765
11.55118 5.69095 6.57924 -0.018632 0.006190 -0.005480
9.27251 5.17993 4.98243 -0.146626 0.031945 -0.003554
4.96854 7.13513 6.50997 0.022036 0.006353 0.010109
2.20991 5.88294 5.97968 0.005372 0.006791 -0.010667
4.61029 4.13539 6.32863 0.010251 -0.002168 0.003331
10.96037 5.48308 4.94464 0.049896 0.007187 0.000621
13.09835 6.42501 6.90690 -0.011188 0.006521 -0.007170
10.58448 5.08296 7.90607 0.002560 0.003856 -0.002302
6.06467 7.36731 5.27708 0.021030 -0.025263 0.017919
4.08777 8.32788 6.67442 0.006216 -0.010856 0.001764
5.85268 6.90477 7.68430 -0.003823 -0.001839 -0.006656
1.84434 7.32885 5.94711 0.003796 0.002324 -0.005697
1.44338 5.19594 7.05965 0.012012 -0.005190 -0.000286
1.84220 5.25123 4.67564 0.002768 -0.000772 -0.001305
5.54433 3.88663 5.18893 0.000920 -0.003908 -0.000080
3.47187 3.17289 6.23481 0.002489 0.000082 0.007947
5.35430 3.92095 7.60487 0.003360 -0.001543 -0.000373
5.71492 7.62799 4.41000 0.005897 0.000876 -0.022812
11.33333 6.71601 4.18618 -0.000775 0.002866 0.000052
11.57380 4.28684 4.29000 -0.013358 0.001612 -0.000698
13.77094 6.69676 5.59731 -0.003540 -0.003326 0.009064
13.97208 5.51869 7.70955 -0.018668 -0.009039 0.011781
12.96768 7.71473 7.65194 -0.006012 0.010311 0.002271
9.33509 5.87013 8.12414 -0.008685 0.002936 -0.004890
11.43393 5.21404 9.13249 -0.000525 0.000496 0.002171
10.22151 3.64602 7.72536 0.001621 -0.007475 0.001402
8.89151 4.32187 4.59475 0.002922 0.033208 0.012884
8.55461 5.89436 5.10033 0.074538 -0.047011 -0.000582
-----------------------------------------------------------------------------------
total drift: 0.015558 0.004429 0.006196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5439111055 eV
energy without entropy= -134.5605770124 energy(sigma->0) = -134.54946641
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.195 0.006 3.170
2 0.969 2.198 0.006 3.174
3 0.956 2.249 0.013 3.218
4 0.681 0.970 0.262 1.912
5 0.693 0.988 0.167 1.849
6 0.692 0.993 0.164 1.849
7 0.679 0.982 0.241 1.902
8 0.691 0.992 0.170 1.853
9 0.691 0.987 0.169 1.846
10 1.246 2.940 0.010 4.196
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.155 0.006 0.000 0.161
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.160 0.004 0.000 0.165
29 0.158 0.004 0.000 0.163
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 149.254
User time (sec): 148.154
System time (sec): 1.100
Elapsed time (sec): 149.628
Maximum memory used (kb): 1196652.
Average memory used (kb): N/A
Minor page faults: 165205
Major page faults: 0
Voluntary context switches: 3252