./iterations/neb0_image09_iter4_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 21:41:07
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 0.304 0.449 0.519- 4 1.73 5 1.76 6 1.76
2 0.731 0.503 0.552- 8 1.74 9 1.75 7 1.76
3 0.581 0.459 0.419- 28 1.01 29 1.05 7 1.68
4 0.372 0.563 0.540- 12 1.48 11 1.49 10 1.67 1 1.73
5 0.189 0.459 0.495- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.349 0.313 0.524- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.692 0.485 0.415- 21 1.49 20 1.50 3 1.68 2 1.76
8 0.834 0.564 0.579- 22 1.50 23 1.50 24 1.50 2 1.74
9 0.667 0.453 0.662- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.443 0.586 0.436- 19 0.96 4 1.67
11 0.314 0.663 0.552- 4 1.49
12 0.432 0.545 0.637- 4 1.48
13 0.165 0.580 0.492- 5 1.49
14 0.138 0.402 0.585- 5 1.49
15 0.165 0.407 0.386- 5 1.49
16 0.411 0.293 0.429- 6 1.49
17 0.273 0.234 0.516- 6 1.49
18 0.399 0.296 0.630- 6 1.49
19 0.423 0.605 0.363- 10 0.96
20 0.717 0.589 0.352- 7 1.50
21 0.733 0.386 0.361- 7 1.49
22 0.879 0.587 0.470- 8 1.50
23 0.893 0.489 0.646- 8 1.50
24 0.826 0.672 0.641- 8 1.50
25 0.583 0.518 0.681- 9 1.49
26 0.723 0.463 0.765- 9 1.50
27 0.642 0.333 0.647- 9 1.49
28 0.554 0.389 0.386- 3 1.01
29 0.532 0.520 0.428- 3 1.05
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)
0.304209180 0.448916540 0.518573240
0.731306880 0.503091110 0.551922500
0.581350930 0.458960200 0.418553600
0.372108090 0.563462710 0.540124870
0.188799550 0.459344240 0.494588710
0.349148290 0.313439830 0.523791950
0.691523450 0.485132250 0.415331020
0.834306570 0.564206190 0.578890070
0.666843380 0.452504670 0.662011440
0.443425630 0.585559950 0.436034810
0.314317930 0.663239130 0.552188530
0.431981790 0.544556700 0.636576900
0.164684790 0.579861320 0.491918920
0.137780590 0.402053650 0.584745920
0.164585840 0.406685140 0.385898330
0.411284130 0.293044600 0.428651590
0.273098200 0.233513450 0.515738290
0.398686260 0.295866860 0.630064520
0.422609620 0.605018400 0.363357050
0.716640800 0.588581540 0.352345350
0.733044460 0.386037000 0.360903120
0.879126910 0.586960600 0.469864480
0.892837640 0.488716590 0.645955670
0.825622560 0.671743540 0.641192340
0.583429660 0.518003820 0.680635370
0.723322220 0.463352620 0.764584520
0.642421440 0.332654950 0.647278830
0.554235450 0.388771590 0.386320650
0.531701710 0.519689150 0.428377980
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)
0.30420918 0.44891654 0.51857324
0.73130688 0.50309111 0.55192250
0.58135093 0.45896020 0.41855360
0.37210809 0.56346271 0.54012487
0.18879955 0.45934424 0.49458871
0.34914829 0.31343983 0.52379195
0.69152345 0.48513225 0.41533102
0.83430657 0.56420619 0.57889007
0.66684338 0.45250467 0.66201144
0.44342563 0.58555995 0.43603481
0.31431793 0.66323913 0.55218853
0.43198179 0.54455670 0.63657690
0.16468479 0.57986132 0.49191892
0.13778059 0.40205365 0.58474592
0.16458584 0.40668514 0.38589833
0.41128413 0.29304460 0.42865159
0.27309820 0.23351345 0.51573829
0.39868626 0.29586686 0.63006452
0.42260962 0.60501840 0.36335705
0.71664080 0.58858154 0.35234535
0.73304446 0.38603700 0.36090312
0.87912691 0.58696060 0.46986448
0.89283764 0.48871659 0.64595567
0.82562256 0.67174354 0.64119234
0.58342966 0.51800382 0.68063537
0.72332222 0.46335262 0.76458452
0.64242144 0.33265495 0.64727883
0.55423545 0.38877159 0.38632065
0.53170171 0.51968915 0.42837798
position of ions in cartesian coordinates (Angst):
4.56313770 5.38699848 6.22287888
10.96960320 6.03709332 6.62307000
8.72026395 5.50752240 5.02264320
5.58162135 6.76155252 6.48149844
2.83199325 5.51213088 5.93506452
5.23722435 3.76127796 6.28550340
10.37285175 5.82158700 4.98397224
12.51459855 6.77047428 6.94668084
10.00265070 5.43005604 7.94413728
6.65138445 7.02671940 5.23241772
4.71476895 7.95886956 6.62626236
6.47972685 6.53468040 7.63892280
2.47027185 6.95833584 5.90302704
2.06670885 4.82464380 7.01695104
2.46878760 4.88022168 4.63077996
6.16926195 3.51653520 5.14381908
4.09647300 2.80216140 6.18885948
5.98029390 3.55040232 7.56077424
6.33914430 7.26022080 4.36028460
10.74961200 7.06297848 4.22814420
10.99566690 4.63244400 4.33083744
13.18690365 7.04352720 5.63837376
13.39256460 5.86459908 7.75146804
12.38433840 8.06092248 7.69430808
8.75144490 6.21604584 8.16762444
10.84983330 5.56023144 9.17501424
9.63632160 3.99185940 7.76734596
8.31353175 4.66525908 4.63584780
7.97552565 6.23626980 5.14053576
--------------------------------------------------------------------------------------------------------
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 2427
Maximum index for augmentation-charges 4329 (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) : 0.4096085E+03 (-0.1590928E+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 = 2010.83436258
-Hartree energ DENC = -3520.27555219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11012174
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03192377
eigenvalues EBANDS = -341.69384079
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.60854912 eV
energy without entropy = 409.64047289 energy(sigma->0) = 409.61919038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4202785E+03 (-0.4009796E+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 = 2010.83436258
-Hartree energ DENC = -3520.27555219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11012174
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01081980
eigenvalues EBANDS = -762.01513330
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.66999982 eV
energy without entropy = -10.68081962 energy(sigma->0) = -10.67360642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1300351E+03 (-0.1294203E+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 = 2010.83436258
-Hartree energ DENC = -3520.27555219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11012174
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01171534
eigenvalues EBANDS = -892.05112295
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.70509393 eV
energy without entropy = -140.71680927 energy(sigma->0) = -140.70899904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8139253E+01 (-0.8122807E+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 = 2010.83436258
-Hartree energ DENC = -3520.27555219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11012174
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01609510
eigenvalues EBANDS = -900.19475612
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.84434734 eV
energy without entropy = -148.86044244 energy(sigma->0) = -148.84971238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2052843E+00 (-0.2051754E+00)
number of electron 63.9999913 magnetization
augmentation part 1.0337997 magnetization
Broyden mixing:
rms(total) = 0.24860E+01 rms(broyden)= 0.24849E+01
rms(prec ) = 0.27995E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3520.27555219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.11012174
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01621821
eigenvalues EBANDS = -900.40016349
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.04963160 eV
energy without entropy = -149.06584981 energy(sigma->0) = -149.05503767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1242170E+02 (-0.3636250E+01)
number of electron 63.9999918 magnetization
augmentation part 0.6015062 magnetization
Broyden mixing:
rms(total) = 0.13225E+01 rms(broyden)= 0.13223E+01
rms(prec ) = 0.14157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
1.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3633.25466215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.85993229
PAW double counting = 3183.90781394 -3085.21987618
entropy T*S EENTRO = 0.01904502
eigenvalues EBANDS = -781.42054338
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.62793645 eV
energy without entropy = -136.64698146 energy(sigma->0) = -136.63428478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1523271E+01 (-0.4745442E+00)
number of electron 63.9999919 magnetization
augmentation part 0.4722214 magnetization
Broyden mixing:
rms(total) = 0.59567E+00 rms(broyden)= 0.59545E+00
rms(prec ) = 0.65865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
1.3198 1.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3679.26116410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.70336792
PAW double counting = 5405.50761773 -5307.33903253
entropy T*S EENTRO = 0.01587299
eigenvalues EBANDS = -737.21168121
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.10466517 eV
energy without entropy = -135.12053816 energy(sigma->0) = -135.10995617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6254531E+00 (-0.8705414E-01)
number of electron 63.9999919 magnetization
augmentation part 0.4992680 magnetization
Broyden mixing:
rms(total) = 0.21289E+00 rms(broyden)= 0.21287E+00
rms(prec ) = 0.25540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4923
2.2130 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3699.59052913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.48748552
PAW double counting = 6275.04994683 -6177.07684390
entropy T*S EENTRO = 0.01748222
eigenvalues EBANDS = -717.84710764
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.47921207 eV
energy without entropy = -134.49669429 energy(sigma->0) = -134.48503948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1722988E+00 (-0.2784986E-01)
number of electron 63.9999919 magnetization
augmentation part 0.5076086 magnetization
Broyden mixing:
rms(total) = 0.57157E-01 rms(broyden)= 0.57107E-01
rms(prec ) = 0.95553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4325
2.2265 1.0586 1.2224 1.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3721.77366305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.00038357
PAW double counting = 6721.47031422 -6623.63245092
entropy T*S EENTRO = 0.01763302
eigenvalues EBANDS = -696.86948414
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.30691330 eV
energy without entropy = -134.32454631 energy(sigma->0) = -134.31279097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2503091E-01 (-0.6291096E-02)
number of electron 63.9999920 magnetization
augmentation part 0.5005270 magnetization
Broyden mixing:
rms(total) = 0.39693E-01 rms(broyden)= 0.39674E-01
rms(prec ) = 0.67249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
2.3003 2.3003 0.9401 1.1759 1.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3730.94890814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.35587944
PAW double counting = 6730.54970442 -6632.70746971
entropy T*S EENTRO = 0.01799967
eigenvalues EBANDS = -688.02944209
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28188239 eV
energy without entropy = -134.29988206 energy(sigma->0) = -134.28788228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1073899E-01 (-0.1198390E-02)
number of electron 63.9999920 magnetization
augmentation part 0.5008555 magnetization
Broyden mixing:
rms(total) = 0.16837E-01 rms(broyden)= 0.16834E-01
rms(prec ) = 0.39061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
2.4664 2.4664 1.1720 1.1720 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3736.99551698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.48354303
PAW double counting = 6679.45089903 -6581.56746306
entropy T*S EENTRO = 0.01785784
eigenvalues EBANDS = -682.14081728
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27114340 eV
energy without entropy = -134.28900124 energy(sigma->0) = -134.27709602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.2728954E-02 (-0.5454123E-03)
number of electron 63.9999920 magnetization
augmentation part 0.5014696 magnetization
Broyden mixing:
rms(total) = 0.14183E-01 rms(broyden)= 0.14181E-01
rms(prec ) = 0.29243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
2.8952 2.6164 0.9429 1.1789 1.1789 1.1764 1.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3741.17104205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.61312855
PAW double counting = 6682.53147427 -6584.63950513
entropy T*S EENTRO = 0.01788560
eigenvalues EBANDS = -678.10070971
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26841445 eV
energy without entropy = -134.28630005 energy(sigma->0) = -134.27437632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3900101E-02 (-0.5991858E-03)
number of electron 63.9999920 magnetization
augmentation part 0.5009011 magnetization
Broyden mixing:
rms(total) = 0.10146E-01 rms(broyden)= 0.10142E-01
rms(prec ) = 0.17642E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
3.7221 2.4656 2.1539 1.1686 1.1686 0.9403 0.9153 0.9153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3745.49853972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.68058535
PAW double counting = 6659.34721002 -6561.43939200
entropy T*S EENTRO = 0.01798059
eigenvalues EBANDS = -673.86051281
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27231455 eV
energy without entropy = -134.29029514 energy(sigma->0) = -134.27830808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5589562E-02 (-0.3220518E-03)
number of electron 63.9999920 magnetization
augmentation part 0.5011978 magnetization
Broyden mixing:
rms(total) = 0.97341E-02 rms(broyden)= 0.97287E-02
rms(prec ) = 0.13612E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6352
4.0384 2.3747 2.3747 1.1879 1.1879 0.9398 0.8319 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3747.76861638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72150599
PAW double counting = 6661.71765649 -6563.80903504
entropy T*S EENTRO = 0.01794833
eigenvalues EBANDS = -671.63771752
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27790411 eV
energy without entropy = -134.29585244 energy(sigma->0) = -134.28388689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4276784E-02 (-0.1584714E-03)
number of electron 63.9999920 magnetization
augmentation part 0.5018139 magnetization
Broyden mixing:
rms(total) = 0.45915E-02 rms(broyden)= 0.45870E-02
rms(prec ) = 0.78185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7285
4.8811 2.3631 2.3631 1.2314 1.2314 1.1754 0.9456 0.9456 1.0741 1.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3748.37497515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.71996638
PAW double counting = 6662.83738263 -6564.93233811
entropy T*S EENTRO = 0.01793655
eigenvalues EBANDS = -671.03050722
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28218090 eV
energy without entropy = -134.30011745 energy(sigma->0) = -134.28815975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4643425E-02 (-0.7161979E-04)
number of electron 63.9999920 magnetization
augmentation part 0.5013056 magnetization
Broyden mixing:
rms(total) = 0.43600E-02 rms(broyden)= 0.43576E-02
rms(prec ) = 0.62443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7619
5.6058 2.6768 2.3383 1.5456 1.2013 1.2013 0.9816 0.9816 1.0016 1.0016
0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3748.83710427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.71251918
PAW double counting = 6667.52245328 -6569.61912636
entropy T*S EENTRO = 0.01793457
eigenvalues EBANDS = -670.56385474
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28682432 eV
energy without entropy = -134.30475890 energy(sigma->0) = -134.29280251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2296078E-02 (-0.1425013E-04)
number of electron 63.9999920 magnetization
augmentation part 0.5015233 magnetization
Broyden mixing:
rms(total) = 0.38007E-02 rms(broyden)= 0.38005E-02
rms(prec ) = 0.51974E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
6.6239 3.0487 2.3093 1.8418 1.0949 1.0949 1.2366 1.2366 1.2840 0.9494
0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3748.93636870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.70168181
PAW double counting = 6666.25534106 -6568.35150136
entropy T*S EENTRO = 0.01793727
eigenvalues EBANDS = -670.45656449
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28912040 eV
energy without entropy = -134.30705767 energy(sigma->0) = -134.29509949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2872438E-02 (-0.4495560E-04)
number of electron 63.9999920 magnetization
augmentation part 0.5017737 magnetization
Broyden mixing:
rms(total) = 0.18718E-02 rms(broyden)= 0.18702E-02
rms(prec ) = 0.26837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8889
6.9600 3.4843 2.3086 2.3086 1.1520 1.1520 1.1973 1.1973 0.9857 0.9857
1.0478 0.9201 0.8568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3749.03077876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69480417
PAW double counting = 6666.57212633 -6568.66728175
entropy T*S EENTRO = 0.01795959
eigenvalues EBANDS = -670.35917643
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29199284 eV
energy without entropy = -134.30995243 energy(sigma->0) = -134.29797937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8714081E-03 (-0.1171838E-04)
number of electron 63.9999920 magnetization
augmentation part 0.5015646 magnetization
Broyden mixing:
rms(total) = 0.12561E-02 rms(broyden)= 0.12546E-02
rms(prec ) = 0.17661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8784
7.4365 3.5672 2.3407 2.3407 1.1391 1.1391 1.0187 1.0187 1.2498 1.1459
1.1459 0.8823 0.9365 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3749.07543056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69434798
PAW double counting = 6668.12350990 -6570.21951256
entropy T*S EENTRO = 0.01795194
eigenvalues EBANDS = -670.31408497
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29286425 eV
energy without entropy = -134.31081619 energy(sigma->0) = -134.29884823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4696481E-03 (-0.4213494E-05)
number of electron 63.9999920 magnetization
augmentation part 0.5012682 magnetization
Broyden mixing:
rms(total) = 0.13494E-02 rms(broyden)= 0.13490E-02
rms(prec ) = 0.17086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9304
7.7631 4.1304 2.4537 2.4537 1.8111 1.1431 1.1431 1.2060 1.2060 1.0529
0.8845 0.9304 0.9304 0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3749.10101723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69519418
PAW double counting = 6668.54843237 -6570.64447999
entropy T*S EENTRO = 0.01795033
eigenvalues EBANDS = -670.28976757
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29333389 eV
energy without entropy = -134.31128422 energy(sigma->0) = -134.29931734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.4981568E-03 (-0.2880057E-05)
number of electron 63.9999920 magnetization
augmentation part 0.5012592 magnetization
Broyden mixing:
rms(total) = 0.89002E-03 rms(broyden)= 0.88994E-03
rms(prec ) = 0.10918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0310
8.3799 5.0111 2.9165 2.5050 2.0934 1.1368 1.1368 1.3167 1.1763 1.1763
0.9954 0.9954 0.9438 0.9438 0.9270 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3749.11578436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69532196
PAW double counting = 6667.49788611 -6569.59382406
entropy T*S EENTRO = 0.01795128
eigenvalues EBANDS = -670.27573700
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29383205 eV
energy without entropy = -134.31178333 energy(sigma->0) = -134.29981581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1608436E-03 (-0.2500251E-05)
number of electron 63.9999920 magnetization
augmentation part 0.5014159 magnetization
Broyden mixing:
rms(total) = 0.30777E-03 rms(broyden)= 0.30707E-03
rms(prec ) = 0.40529E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9953
8.4567 5.1865 2.9681 2.4459 1.9568 1.1272 1.1272 1.5147 1.0067 1.0067
1.1656 1.1656 1.0306 1.0306 0.9128 0.9094 0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3749.09989399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69442404
PAW double counting = 6666.55038281 -6568.64618196
entropy T*S EENTRO = 0.01794723
eigenvalues EBANDS = -670.29102504
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29399289 eV
energy without entropy = -134.31194012 energy(sigma->0) = -134.29997530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5146819E-04 (-0.4380090E-06)
number of electron 63.9999920 magnetization
augmentation part 0.5014194 magnetization
Broyden mixing:
rms(total) = 0.26948E-03 rms(broyden)= 0.26935E-03
rms(prec ) = 0.32325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0935
8.7449 5.9621 3.2489 2.5965 2.1697 2.1697 1.1279 1.1279 1.5249 1.0046
1.0046 1.1719 1.1719 0.9727 0.9727 0.9250 0.8940 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3749.10852157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69477753
PAW double counting = 6666.96229665 -6569.05819151
entropy T*S EENTRO = 0.01794668
eigenvalues EBANDS = -670.28270616
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29404436 eV
energy without entropy = -134.31199104 energy(sigma->0) = -134.30002659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.4236066E-04 (-0.3124765E-06)
number of electron 63.9999920 magnetization
augmentation part 0.5014086 magnetization
Broyden mixing:
rms(total) = 0.10718E-03 rms(broyden)= 0.10709E-03
rms(prec ) = 0.13127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0737
8.8107 6.1895 3.2912 2.4786 2.4786 1.8176 1.8176 1.1231 1.1231 1.0075
1.0075 1.1741 1.1741 1.1190 1.1190 0.9538 0.8810 0.9170 0.9170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3749.11161986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69471642
PAW double counting = 6667.03418368 -6569.12996535
entropy T*S EENTRO = 0.01794710
eigenvalues EBANDS = -670.27970273
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29408672 eV
energy without entropy = -134.31203382 energy(sigma->0) = -134.30006909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.6988707E-05 (-0.1147064E-06)
number of electron 63.9999920 magnetization
augmentation part 0.5014086 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2010.83436258
-Hartree energ DENC = -3749.11146410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69467780
PAW double counting = 6667.03871822 -6569.13445841
entropy T*S EENTRO = 0.01794763
eigenvalues EBANDS = -670.27986887
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29409371 eV
energy without entropy = -134.31204134 energy(sigma->0) = -134.30007626
--------------------------------------------------------------------------------------------------------
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 -72.5696 2 -71.7025 3 -71.5780 4 -93.5325 5 -93.1038
6 -93.1892 7 -92.3784 8 -92.4985 9 -92.4558 10 -80.7677
11 -40.3674 12 -40.3284 13 -40.3135 14 -40.1764 15 -40.1865
16 -40.3201 17 -40.4304 18 -40.3065 19 -45.2176 20 -39.3821
21 -39.3383 22 -39.7515 23 -39.6531 24 -39.6273 25 -39.6037
26 -39.6225 27 -39.6226 28 -42.5620 29 -41.8275
E-fermi : -4.8161 XC(G=0): -1.8489 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2841 2.00000
2 -20.3323 2.00000
3 -19.9719 2.00000
4 -19.2989 2.00000
5 -14.0828 2.00000
6 -13.1648 2.00000
7 -12.6177 2.00000
8 -12.5186 2.00000
9 -12.4412 2.00000
10 -11.6094 2.00000
11 -11.0322 2.00000
12 -10.7610 2.00000
13 -9.5865 2.00000
14 -9.3691 2.00000
15 -9.2278 2.00000
16 -8.7839 2.00000
17 -8.6811 2.00000
18 -8.4053 2.00000
19 -8.1947 2.00000
20 -8.0954 2.00000
21 -7.8376 2.00000
22 -7.7102 2.00000
23 -7.6088 2.00000
24 -7.4923 2.00000
25 -7.2050 2.00000
26 -7.0394 2.00000
27 -6.9996 2.00000
28 -6.8649 2.00000
29 -6.7493 2.00000
30 -6.0091 2.00000
31 -5.1906 2.02361
32 -4.9749 1.97683
33 -0.6786 -0.00000
34 -0.4148 -0.00000
35 -0.1186 -0.00000
36 0.1511 -0.00000
37 0.2836 -0.00000
38 0.4010 -0.00000
39 0.5329 0.00000
40 0.5931 0.00000
41 0.7055 0.00000
42 0.8025 0.00000
43 0.9215 0.00000
44 0.9707 0.00000
45 1.0408 0.00000
46 1.1256 0.00000
47 1.2213 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.2840 2.00000
2 -20.3322 2.00000
3 -19.9719 2.00000
4 -19.2989 2.00000
5 -14.0827 2.00000
6 -13.1648 2.00000
7 -12.6176 2.00000
8 -12.5186 2.00000
9 -12.4411 2.00000
10 -11.6092 2.00000
11 -11.0321 2.00000
12 -10.7608 2.00000
13 -9.5863 2.00000
14 -9.3690 2.00000
15 -9.2277 2.00000
16 -8.7838 2.00000
17 -8.6810 2.00000
18 -8.4053 2.00000
19 -8.1945 2.00000
20 -8.0954 2.00000
21 -7.8376 2.00000
22 -7.7102 2.00000
23 -7.6087 2.00000
24 -7.4920 2.00000
25 -7.2050 2.00000
26 -7.0394 2.00000
27 -6.9995 2.00000
28 -6.8648 2.00000
29 -6.7492 2.00000
30 -6.0090 2.00000
31 -5.1902 2.02374
32 -4.9747 1.97650
33 -0.6877 -0.00000
34 -0.3474 -0.00000
35 -0.0694 -0.00000
36 0.1510 -0.00000
37 0.2209 -0.00000
38 0.4414 -0.00000
39 0.5062 -0.00000
40 0.6786 0.00000
41 0.7768 0.00000
42 0.8108 0.00000
43 0.8364 0.00000
44 0.9368 0.00000
45 0.9581 0.00000
46 1.0435 0.00000
47 1.2210 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2841 2.00000
2 -20.3322 2.00000
3 -19.9718 2.00000
4 -19.2989 2.00000
5 -14.0826 2.00000
6 -13.1647 2.00000
7 -12.6176 2.00000
8 -12.5186 2.00000
9 -12.4411 2.00000
10 -11.6093 2.00000
11 -11.0321 2.00000
12 -10.7609 2.00000
13 -9.5864 2.00000
14 -9.3691 2.00000
15 -9.2277 2.00000
16 -8.7838 2.00000
17 -8.6809 2.00000
18 -8.4052 2.00000
19 -8.1946 2.00000
20 -8.0954 2.00000
21 -7.8376 2.00000
22 -7.7102 2.00000
23 -7.6087 2.00000
24 -7.4921 2.00000
25 -7.2049 2.00000
26 -7.0394 2.00000
27 -6.9997 2.00000
28 -6.8651 2.00000
29 -6.7492 2.00000
30 -6.0087 2.00000
31 -5.1901 2.02377
32 -4.9745 1.97598
33 -0.6865 -0.00000
34 -0.4194 -0.00000
35 -0.0121 -0.00000
36 0.1633 -0.00000
37 0.2775 -0.00000
38 0.4259 -0.00000
39 0.4918 -0.00000
40 0.5957 0.00000
41 0.6721 0.00000
42 0.7609 0.00000
43 0.8711 0.00000
44 1.0261 0.00000
45 1.0757 0.00000
46 1.1017 0.00000
47 1.1722 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.2839 2.00000
2 -20.3322 2.00000
3 -19.9718 2.00000
4 -19.2988 2.00000
5 -14.0826 2.00000
6 -13.1647 2.00000
7 -12.6176 2.00000
8 -12.5185 2.00000
9 -12.4411 2.00000
10 -11.6091 2.00000
11 -11.0320 2.00000
12 -10.7607 2.00000
13 -9.5862 2.00000
14 -9.3690 2.00000
15 -9.2276 2.00000
16 -8.7838 2.00000
17 -8.6808 2.00000
18 -8.4052 2.00000
19 -8.1944 2.00000
20 -8.0953 2.00000
21 -7.8376 2.00000
22 -7.7101 2.00000
23 -7.6087 2.00000
24 -7.4920 2.00000
25 -7.2048 2.00000
26 -7.0395 2.00000
27 -6.9996 2.00000
28 -6.8649 2.00000
29 -6.7491 2.00000
30 -6.0087 2.00000
31 -5.1900 2.02383
32 -4.9744 1.97574
33 -0.6940 -0.00000
34 -0.3641 -0.00000
35 0.0448 -0.00000
36 0.1637 -0.00000
37 0.2821 -0.00000
38 0.4380 -0.00000
39 0.4930 -0.00000
40 0.5938 0.00000
41 0.7180 0.00000
42 0.8389 0.00000
43 0.8516 0.00000
44 0.9388 0.00000
45 0.9692 0.00000
46 1.0270 0.00000
47 1.0986 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
13.816 16.589 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.589 19.918 -0.000 -0.000 -0.000 0.000 -0.000 -0.001
-0.000 -0.000 -7.166 -0.003 -0.001 -9.901 -0.004 -0.002
-0.000 -0.000 -0.003 -7.117 -0.008 -0.004 -9.824 -0.013
-0.000 -0.000 -0.001 -0.008 -7.165 -0.002 -0.013 -9.900
0.000 0.000 -9.901 -0.004 -0.002 -13.024 -0.007 -0.003
-0.000 -0.000 -0.004 -9.824 -0.013 -0.007 -12.904 -0.021
-0.000 -0.001 -0.002 -0.013 -9.900 -0.003 -0.021 -13.022
total augmentation occupancy for first ion, spin component: 1
7.516 -3.438 -0.001 0.012 0.027 -0.001 -0.005 -0.009
-3.438 1.649 0.014 -0.006 -0.018 -0.000 0.003 0.006
-0.001 0.014 2.362 0.015 0.027 -0.433 -0.009 -0.007
0.012 -0.006 0.015 2.061 0.055 -0.009 -0.244 -0.033
0.027 -0.018 0.027 0.055 2.349 -0.007 -0.033 -0.430
-0.001 -0.000 -0.433 -0.009 -0.007 0.087 0.003 0.002
-0.005 0.003 -0.009 -0.244 -0.033 0.003 0.033 0.010
-0.009 0.006 -0.007 -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 2193.52552 -86.82170 -95.87145 206.81441 -72.60792 39.70143
Hartree 2510.16800 631.53669 607.41749 123.13869 -55.68219 33.03286
E(xc) -230.49814 -231.30324 -231.29668 0.03195 -0.00967 0.09734
Local -5343.29376 -1200.99386 -1163.41098 -325.24325 128.29302 -68.06857
n-local 109.37090 106.51551 104.24071 2.16612 0.53201 0.54909
augment -20.34617 -19.96249 -20.95475 -0.01375 0.24138 -0.28525
Kinetic 776.20030 793.34522 792.06393 -7.99779 -0.71337 -5.33108
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.5959333 -2.2145727 -2.3424590 -1.1036264 0.0532725 -0.3041688
in kB 0.4420328 -1.6426566 -1.7375161 -0.8186135 0.0395148 -0.2256168
external PRESSURE = -0.9793800 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
-----------------------------------------------------------------------------------------------
0.796E+02 0.291E+02 -.196E+02 -.799E+02 -.281E+02 0.196E+02 0.146E+00 -.110E+01 -.276E-01 -.171E-03 -.278E-04 -.198E-04
-.746E+02 -.120E+02 -.304E+02 0.737E+02 0.124E+02 0.288E+02 0.908E+00 -.431E+00 0.161E+01 0.141E-03 0.626E-04 0.842E-04
-.143E+02 0.587E+02 0.768E+02 0.176E+02 -.563E+02 -.698E+02 -.396E+01 -.231E+01 -.687E+01 -.191E-03 -.231E-03 -.426E-03
0.495E+02 -.963E+02 -.108E+03 -.507E+02 0.974E+02 0.111E+03 0.960E+00 -.999E+00 -.279E+01 -.432E-03 0.492E-04 0.412E-03
0.135E+03 -.174E+01 0.185E+02 -.138E+03 0.224E+01 -.189E+02 0.262E+01 -.487E+00 0.433E+00 -.280E-03 0.637E-04 0.274E-04
0.859E+00 0.146E+03 -.152E+02 -.208E+00 -.148E+03 0.155E+02 -.660E+00 0.221E+01 -.279E+00 -.392E-04 -.155E-03 0.361E-04
-.951E+02 -.111E+01 0.122E+03 0.936E+02 -.122E+00 -.124E+03 0.215E+01 0.122E+01 0.236E+01 0.987E-04 0.472E-04 -.199E-03
-.122E+03 -.609E+02 -.330E+02 0.124E+03 0.616E+02 0.330E+02 -.164E+01 -.592E+00 -.174E-01 0.296E-03 0.813E-04 0.700E-04
0.158E+02 0.476E+02 -.133E+03 -.162E+02 -.481E+02 0.135E+03 0.421E+00 0.564E+00 -.221E+01 0.131E-04 0.230E-04 0.232E-03
-.118E+02 -.147E+03 0.827E+02 0.417E+02 0.144E+03 -.676E+02 -.303E+02 0.345E+01 -.145E+02 -.646E-03 0.257E-03 -.577E-03
0.263E+02 -.473E+02 -.143E+02 -.282E+02 0.499E+02 0.147E+02 0.183E+01 -.257E+01 -.320E+00 -.386E-04 0.311E-04 0.203E-04
-.995E+01 -.837E+01 -.495E+02 0.119E+02 0.788E+01 0.520E+02 -.197E+01 0.486E+00 -.254E+01 -.282E-04 0.191E-04 0.443E-04
0.261E+02 -.354E+02 0.350E+01 -.269E+02 0.384E+02 -.357E+01 0.789E+00 -.300E+01 0.617E-01 -.548E-04 -.185E-04 0.122E-04
0.300E+02 0.170E+02 -.261E+02 -.316E+02 -.184E+02 0.283E+02 0.161E+01 0.142E+01 -.224E+01 -.237E-04 0.343E-04 -.226E-04
0.239E+02 0.155E+02 0.362E+02 -.247E+02 -.168E+02 -.389E+02 0.774E+00 0.129E+01 0.268E+01 -.340E-04 0.166E-04 0.533E-04
-.113E+02 0.324E+02 0.290E+02 0.132E+02 -.330E+02 -.313E+02 -.190E+01 0.524E+00 0.233E+01 -.211E-04 -.170E-04 -.142E-04
0.259E+02 0.414E+02 0.533E+00 -.282E+02 -.434E+02 -.720E+00 0.233E+01 0.202E+01 0.194E+00 0.537E-05 -.776E-06 0.122E-04
-.104E+02 0.265E+02 -.374E+02 0.119E+02 -.270E+02 0.401E+02 -.156E+01 0.448E+00 -.266E+01 -.272E-04 -.365E-04 0.256E-04
0.322E+02 -.412E+02 0.103E+03 -.352E+02 0.437E+02 -.112E+03 0.265E+01 -.217E+01 0.811E+01 -.181E-03 0.124E-03 -.431E-03
-.184E+02 -.350E+02 0.364E+02 0.191E+02 0.374E+02 -.379E+02 -.749E+00 -.247E+01 0.154E+01 0.171E-04 0.236E-05 -.759E-04
-.271E+02 0.356E+02 0.319E+02 0.285E+02 -.381E+02 -.332E+02 -.125E+01 0.243E+01 0.134E+01 0.114E-04 0.101E-04 -.698E-04
-.298E+02 -.153E+02 0.274E+02 0.312E+02 0.159E+02 -.300E+02 -.138E+01 -.571E+00 0.265E+01 0.771E-04 0.135E-04 0.252E-05
-.315E+02 0.159E+02 -.237E+02 0.332E+02 -.177E+02 0.254E+02 -.178E+01 0.184E+01 -.163E+01 0.679E-04 0.330E-04 0.156E-04
-.109E+02 -.394E+02 -.220E+02 0.107E+02 0.420E+02 0.235E+02 0.263E+00 -.261E+01 -.151E+01 0.622E-04 0.431E-05 0.455E-04
0.195E+02 -.170E+02 -.321E+02 -.220E+02 0.185E+02 0.325E+02 0.254E+01 -.160E+01 -.447E+00 0.467E-05 0.326E-05 0.647E-04
-.172E+02 0.324E+01 -.455E+02 0.189E+02 -.301E+01 0.479E+02 -.167E+01 -.237E+00 -.248E+01 0.362E-05 0.120E-04 0.864E-04
0.232E+01 0.455E+02 -.160E+02 -.307E+01 -.484E+02 0.156E+02 0.749E+00 0.293E+01 0.369E+00 -.168E-04 -.954E-05 0.559E-04
0.230E+02 0.753E+02 0.442E+02 -.258E+02 -.816E+02 -.470E+02 0.296E+01 0.605E+01 0.273E+01 -.209E-04 -.247E-04 -.638E-04
0.151E+02 -.330E+02 0.873E+01 -.188E+02 0.367E+02 -.806E+01 0.447E+01 -.439E+01 -.741E+00 0.145E-03 -.109E-03 -.679E-04
-----------------------------------------------------------------------------------------------
0.207E+02 -.135E+01 0.148E+02 0.711E-13 0.355E-13 0.178E-14 -.207E+02 0.135E+01 -.148E+02 -.126E-02 0.257E-03 -.666E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56314 5.38700 6.22288 -0.074457 -0.120573 -0.008713
10.96960 6.03709 6.62307 -0.002196 0.010779 -0.049741
8.72026 5.50752 5.02264 -0.638197 0.163488 0.101812
5.58162 6.76155 6.48150 -0.311021 0.081207 0.184404
2.83199 5.51213 5.93506 0.006527 0.011053 -0.006853
5.23722 3.76128 6.28550 -0.008167 0.009464 0.004994
10.37285 5.82159 4.98397 0.670058 -0.018419 -0.050189
12.51460 6.77047 6.94668 0.022046 0.015073 0.001956
10.00265 5.43006 7.94414 0.033878 -0.003768 0.001020
6.65138 7.02672 5.23242 -0.429772 0.488468 0.588699
4.71477 7.95887 6.62626 -0.065524 0.043503 0.058151
6.47973 6.53468 7.63892 0.023669 0.003280 -0.010214
2.47027 6.95834 5.90303 0.005025 0.005399 -0.006462
2.06671 4.82464 7.01695 0.006760 0.000619 -0.002689
2.46879 4.88022 4.63078 0.007853 -0.005497 0.000658
6.16926 3.51654 5.14382 -0.015079 -0.010271 -0.007841
4.09647 2.80216 6.18886 0.001683 0.007776 0.006688
5.98029 3.55040 7.56077 0.007056 -0.002960 0.007328
6.33914 7.26022 4.36028 -0.358443 0.248329 -0.699490
10.74961 7.06298 4.22814 -0.010979 -0.041774 0.042220
10.99567 4.63244 4.33084 0.151378 -0.015541 -0.034119
13.18690 7.04353 5.63837 -0.001371 0.004230 0.008934
13.39256 5.86460 7.75147 0.000795 0.010539 -0.006062
12.38434 8.06092 7.69431 0.010282 -0.008213 0.000063
8.75144 6.21605 8.16762 0.032677 -0.016211 0.010024
10.84983 5.56023 9.17501 -0.019309 -0.005608 -0.009084
9.63632 3.99186 7.76735 -0.005127 0.007433 0.015493
8.31353 4.66526 4.63585 0.139756 -0.226385 -0.071825
7.97553 6.23627 5.14054 0.820200 -0.635419 -0.069164
-----------------------------------------------------------------------------------
total drift: -0.013228 0.003202 -0.011724
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.2940937125 eV
energy without entropy= -134.3120413401 energy(sigma->0) = -134.30007626
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.968 2.196 0.006 3.170
2 0.970 2.198 0.006 3.174
3 0.963 2.258 0.012 3.234
4 0.683 0.977 0.263 1.923
5 0.693 0.987 0.165 1.845
6 0.693 0.991 0.163 1.847
7 0.680 0.994 0.250 1.924
8 0.690 0.992 0.171 1.853
9 0.690 0.986 0.170 1.847
10 1.244 2.976 0.010 4.230
11 0.152 0.001 0.000 0.153
12 0.151 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 0.158 0.006 0.000 0.165
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.153
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 0.151 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 0.162 0.004 0.000 0.166
29 0.147 0.005 0.000 0.152
--------------------------------------------------
tot 11.15 15.58 1.22 27.95
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): 147.282
User time (sec): 145.995
System time (sec): 1.288
Elapsed time (sec): 147.491
Maximum memory used (kb): 1200696.
Average memory used (kb): N/A
Minor page faults: 169579
Major page faults: 0
Voluntary context switches: 3933