./iterations/neb1_max2_image01_iter18_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 22:40:33
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 0.308 0.445 0.518- 4 1.74 5 1.75 6 1.76
2 0.728 0.506 0.552- 8 1.74 7 1.75 9 1.75
3 0.579 0.459 0.419- 28 1.01 29 1.03 7 1.71
4 0.374 0.561 0.541- 11 1.48 12 1.49 10 1.66 1 1.74
5 0.193 0.456 0.494- 13 1.49 14 1.49 15 1.49 1 1.75
6 0.354 0.310 0.523- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.690 0.487 0.415- 21 1.49 20 1.49 3 1.71 2 1.75
8 0.830 0.568 0.579- 23 1.49 24 1.49 22 1.50 2 1.74
9 0.663 0.456 0.662- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.443 0.590 0.436- 19 0.96 4 1.66
11 0.317 0.661 0.554- 4 1.48
12 0.436 0.541 0.636- 4 1.49
13 0.169 0.576 0.491- 5 1.49
14 0.142 0.399 0.584- 5 1.49
15 0.169 0.403 0.385- 5 1.49
16 0.416 0.290 0.428- 6 1.49
17 0.278 0.230 0.515- 6 1.49
18 0.403 0.292 0.630- 6 1.49
19 0.424 0.603 0.361- 10 0.96
20 0.713 0.591 0.353- 7 1.49
21 0.731 0.389 0.361- 7 1.49
22 0.875 0.590 0.470- 8 1.50
23 0.889 0.492 0.646- 8 1.49
24 0.821 0.675 0.642- 8 1.49
25 0.580 0.521 0.681- 9 1.49
26 0.719 0.466 0.765- 9 1.50
27 0.638 0.336 0.648- 9 1.49
28 0.552 0.389 0.386- 3 1.01
29 0.531 0.520 0.429- 3 1.03
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)
0.308159640 0.444826040 0.518266870
0.727510530 0.506137580 0.552040530
0.578500370 0.458849880 0.419239110
0.374307930 0.561484300 0.540689200
0.193213380 0.455742400 0.494058890
0.353684830 0.310150530 0.523433260
0.689939680 0.487349950 0.415473320
0.830379830 0.567600830 0.579468170
0.662746050 0.455529730 0.662336410
0.443378420 0.590291260 0.436274800
0.316578060 0.660699360 0.554243150
0.436279620 0.541475690 0.635720270
0.169274340 0.576415930 0.491371580
0.142213930 0.398615400 0.584310300
0.169137220 0.403154390 0.385403150
0.415659160 0.289531620 0.428177080
0.277734200 0.230110120 0.515457490
0.403379770 0.292423200 0.629725720
0.423998870 0.603258470 0.360859030
0.712555790 0.591249340 0.352878440
0.731219520 0.388514250 0.360524550
0.874892360 0.590273980 0.470282410
0.888705140 0.492033680 0.646348650
0.821421020 0.674950060 0.641638880
0.579603510 0.521067610 0.681047660
0.719038280 0.466498990 0.764921400
0.638159450 0.335855500 0.647797590
0.551658960 0.389064440 0.385657700
0.531104120 0.519813790 0.428774940
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)
0.30815964 0.44482604 0.51826687
0.72751053 0.50613758 0.55204053
0.57850037 0.45884988 0.41923911
0.37430793 0.56148430 0.54068920
0.19321338 0.45574240 0.49405889
0.35368483 0.31015053 0.52343326
0.68993968 0.48734995 0.41547332
0.83037983 0.56760083 0.57946817
0.66274605 0.45552973 0.66233641
0.44337842 0.59029126 0.43627480
0.31657806 0.66069936 0.55424315
0.43627962 0.54147569 0.63572027
0.16927434 0.57641593 0.49137158
0.14221393 0.39861540 0.58431030
0.16913722 0.40315439 0.38540315
0.41565916 0.28953162 0.42817708
0.27773420 0.23011012 0.51545749
0.40337977 0.29242320 0.62972572
0.42399887 0.60325847 0.36085903
0.71255579 0.59124934 0.35287844
0.73121952 0.38851425 0.36052455
0.87489236 0.59027398 0.47028241
0.88870514 0.49203368 0.64634865
0.82142102 0.67495006 0.64163888
0.57960351 0.52106761 0.68104766
0.71903828 0.46649899 0.76492140
0.63815945 0.33585550 0.64779759
0.55165896 0.38906444 0.38565770
0.53110412 0.51981379 0.42877494
position of ions in cartesian coordinates (Angst):
4.62239460 5.33791248 6.21920244
10.91265795 6.07365096 6.62448636
8.67750555 5.50619856 5.03086932
5.61461895 6.73781160 6.48827040
2.89820070 5.46890880 5.92870668
5.30527245 3.72180636 6.28119912
10.34909520 5.84819940 4.98567984
12.45569745 6.81120996 6.95361804
9.94119075 5.46635676 7.94803692
6.65067630 7.08349512 5.23529760
4.74867090 7.92839232 6.65091780
6.54419430 6.49770828 7.62864324
2.53911510 6.91699116 5.89645896
2.13320895 4.78338480 7.01172360
2.53705830 4.83785268 4.62483780
6.23488740 3.47437944 5.13812496
4.16601300 2.76132144 6.18548988
6.05069655 3.50907840 7.55670864
6.35998305 7.23910164 4.33030836
10.68833685 7.09499208 4.23454128
10.96829280 4.66217100 4.32629460
13.12338540 7.08328776 5.64338892
13.33057710 5.90440416 7.75618380
12.32131530 8.09940072 7.69966656
8.69405265 6.25281132 8.17257192
10.78557420 5.59798788 9.17905680
9.57239175 4.03026600 7.77357108
8.27488440 4.66877328 4.62789240
7.96656180 6.23776548 5.14529928
--------------------------------------------------------------------------------------------------------
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 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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 2422
Maximum index for augmentation-charges 4341 (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) : 0.4097253E+03 (-0.1590982E+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 = 2031.18335671
-Hartree energ DENC = -3540.54546647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.14565637
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02544114
eigenvalues EBANDS = -341.69820925
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.72527778 eV
energy without entropy = 409.75071892 energy(sigma->0) = 409.73375816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4200601E+03 (-0.4012721E+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 = 2031.18335671
-Hartree energ DENC = -3540.54546647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.14565637
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00772540
eigenvalues EBANDS = -761.79143692
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.33478335 eV
energy without entropy = -10.34250875 energy(sigma->0) = -10.33735848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1305826E+03 (-0.1299548E+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 = 2031.18335671
-Hartree energ DENC = -3540.54546647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.14565637
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01064385
eigenvalues EBANDS = -892.37690890
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.91733688 eV
energy without entropy = -140.92798073 energy(sigma->0) = -140.92088483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7939415E+01 (-0.7924832E+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 = 2031.18335671
-Hartree energ DENC = -3540.54546647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.14565637
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01719982
eigenvalues EBANDS = -900.32287952
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.85675153 eV
energy without entropy = -148.87395135 energy(sigma->0) = -148.86248481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1927825E+00 (-0.1926743E+00)
number of electron 63.9999976 magnetization
augmentation part 1.0366814 magnetization
Broyden mixing:
rms(total) = 0.24870E+01 rms(broyden)= 0.24859E+01
rms(prec ) = 0.28011E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3540.54546647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.14565637
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01734889
eigenvalues EBANDS = -900.51581107
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.04953401 eV
energy without entropy = -149.06688290 energy(sigma->0) = -149.05531698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1244485E+02 (-0.3655401E+01)
number of electron 63.9999977 magnetization
augmentation part 0.6027249 magnetization
Broyden mixing:
rms(total) = 0.13241E+01 rms(broyden)= 0.13238E+01
rms(prec ) = 0.14171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3653.73495455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.90188312
PAW double counting = 3180.47462121 -3081.78880805
entropy T*S EENTRO = 0.01614047
eigenvalues EBANDS = -781.30291562
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.60468528 eV
energy without entropy = -136.62082575 energy(sigma->0) = -136.61006544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1515238E+01 (-0.4760248E+00)
number of electron 63.9999977 magnetization
augmentation part 0.4736681 magnetization
Broyden mixing:
rms(total) = 0.59720E+00 rms(broyden)= 0.59697E+00
rms(prec ) = 0.66006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
1.3194 1.3194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3699.70639304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.73259074
PAW double counting = 5397.37648063 -5299.21085812
entropy T*S EENTRO = 0.01316066
eigenvalues EBANDS = -737.12377589
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.08944687 eV
energy without entropy = -135.10260752 energy(sigma->0) = -135.09383375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6248425E+00 (-0.8668328E-01)
number of electron 63.9999977 magnetization
augmentation part 0.5006502 magnetization
Broyden mixing:
rms(total) = 0.21272E+00 rms(broyden)= 0.21270E+00
rms(prec ) = 0.25530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4927
2.2136 1.1323 1.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3720.18002300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.51737839
PAW double counting = 6268.28432034 -6170.31526044
entropy T*S EENTRO = 0.01530846
eigenvalues EBANDS = -717.61567624
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46460433 eV
energy without entropy = -134.47991279 energy(sigma->0) = -134.46970715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1731086E+00 (-0.2749967E-01)
number of electron 63.9999977 magnetization
augmentation part 0.5083808 magnetization
Broyden mixing:
rms(total) = 0.57310E-01 rms(broyden)= 0.57262E-01
rms(prec ) = 0.95247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
2.2276 1.0797 1.2268 1.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3742.49433982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.03398930
PAW double counting = 6712.62152553 -6614.78948483
entropy T*S EENTRO = 0.01726018
eigenvalues EBANDS = -696.50979426
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29149576 eV
energy without entropy = -134.30875594 energy(sigma->0) = -134.29724915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2499066E-01 (-0.6947680E-02)
number of electron 63.9999977 magnetization
augmentation part 0.5011438 magnetization
Broyden mixing:
rms(total) = 0.40288E-01 rms(broyden)= 0.40268E-01
rms(prec ) = 0.66780E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5512
2.2278 2.2278 0.9468 1.1767 1.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3752.06131231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.40347287
PAW double counting = 6718.55621525 -6620.71900405
entropy T*S EENTRO = 0.01805561
eigenvalues EBANDS = -687.29328061
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26650510 eV
energy without entropy = -134.28456071 energy(sigma->0) = -134.27252364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.8554536E-02 (-0.1242220E-02)
number of electron 63.9999977 magnetization
augmentation part 0.5020106 magnetization
Broyden mixing:
rms(total) = 0.17598E-01 rms(broyden)= 0.17594E-01
rms(prec ) = 0.40308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5246
2.4136 2.4136 1.0003 1.0003 1.1600 1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3757.06119438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.49490039
PAW double counting = 6666.19408696 -6568.31753885
entropy T*S EENTRO = 0.01729902
eigenvalues EBANDS = -682.41485185
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25795056 eV
energy without entropy = -134.27524958 energy(sigma->0) = -134.26371690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.3206386E-02 (-0.6760002E-03)
number of electron 63.9999977 magnetization
augmentation part 0.5027523 magnetization
Broyden mixing:
rms(total) = 0.13990E-01 rms(broyden)= 0.13988E-01
rms(prec ) = 0.29177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5939
2.9192 2.6229 0.9553 1.1785 1.1785 1.1513 1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3761.79574121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.64658681
PAW double counting = 6671.01464433 -6573.12944980
entropy T*S EENTRO = 0.01741344
eigenvalues EBANDS = -677.83754589
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25474417 eV
energy without entropy = -134.27215761 energy(sigma->0) = -134.26054865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.3042754E-02 (-0.5075881E-03)
number of electron 63.9999977 magnetization
augmentation part 0.5022519 magnetization
Broyden mixing:
rms(total) = 0.99656E-02 rms(broyden)= 0.99626E-02
rms(prec ) = 0.18027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6965
3.7646 2.4276 2.1809 1.1400 1.1400 0.9527 0.9831 0.9831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3765.85934264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.70577834
PAW double counting = 6646.01749853 -6548.11581366
entropy T*S EENTRO = 0.01805412
eigenvalues EBANDS = -673.85330978
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25778693 eV
energy without entropy = -134.27584105 energy(sigma->0) = -134.26380497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6653740E-02 (-0.3146437E-03)
number of electron 63.9999977 magnetization
augmentation part 0.5020549 magnetization
Broyden mixing:
rms(total) = 0.87210E-02 rms(broyden)= 0.87165E-02
rms(prec ) = 0.12653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
4.2671 2.4641 2.3072 1.1902 1.1902 0.9290 0.9290 0.9892 0.9892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3768.56714604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.75712723
PAW double counting = 6652.06521636 -6554.16315690
entropy T*S EENTRO = 0.01812600
eigenvalues EBANDS = -671.20395547
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26444067 eV
energy without entropy = -134.28256667 energy(sigma->0) = -134.27048267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4984884E-02 (-0.1844821E-03)
number of electron 63.9999977 magnetization
augmentation part 0.5031217 magnetization
Broyden mixing:
rms(total) = 0.45302E-02 rms(broyden)= 0.45259E-02
rms(prec ) = 0.73893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
4.8321 2.3512 2.3512 1.0831 1.0831 1.2468 1.2468 1.1211 0.9392 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.17847071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.74664328
PAW double counting = 6648.46634703 -6550.56637103
entropy T*S EENTRO = 0.01778678
eigenvalues EBANDS = -670.58470904
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26942555 eV
energy without entropy = -134.28721233 energy(sigma->0) = -134.27535448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3919476E-02 (-0.7267257E-04)
number of electron 63.9999977 magnetization
augmentation part 0.5026814 magnetization
Broyden mixing:
rms(total) = 0.52478E-02 rms(broyden)= 0.52457E-02
rms(prec ) = 0.69522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7683
5.6073 2.6673 2.3972 1.4877 1.2113 1.2113 1.0318 1.0318 1.0135 1.0135
0.7784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.55011137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.74288531
PAW double counting = 6652.86528462 -6554.96739630
entropy T*S EENTRO = 0.01787011
eigenvalues EBANDS = -670.21122555
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27334503 eV
energy without entropy = -134.29121514 energy(sigma->0) = -134.27930173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1881384E-02 (-0.1238051E-04)
number of electron 63.9999977 magnetization
augmentation part 0.5027943 magnetization
Broyden mixing:
rms(total) = 0.36571E-02 rms(broyden)= 0.36569E-02
rms(prec ) = 0.49885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
6.4906 3.0673 2.3666 1.6415 1.6415 1.1015 1.1015 1.2200 1.2200 0.9246
0.9136 0.9136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.68557632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.73632881
PAW double counting = 6653.14357928 -6555.24498170
entropy T*S EENTRO = 0.01792428
eigenvalues EBANDS = -670.07184890
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27522641 eV
energy without entropy = -134.29315069 energy(sigma->0) = -134.28120117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2926505E-02 (-0.6167987E-04)
number of electron 63.9999977 magnetization
augmentation part 0.5026411 magnetization
Broyden mixing:
rms(total) = 0.22873E-02 rms(broyden)= 0.22852E-02
rms(prec ) = 0.30109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8666
6.9135 3.4208 2.2608 2.2608 1.1081 1.1081 1.2072 1.2072 1.1009 0.9567
0.8531 0.9340 0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.81842295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.73120388
PAW double counting = 6654.48242806 -6556.58312816
entropy T*S EENTRO = 0.01800295
eigenvalues EBANDS = -669.93758484
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27815292 eV
energy without entropy = -134.29615587 energy(sigma->0) = -134.28415390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5973589E-03 (-0.7228808E-05)
number of electron 63.9999977 magnetization
augmentation part 0.5026833 magnetization
Broyden mixing:
rms(total) = 0.14793E-02 rms(broyden)= 0.14786E-02
rms(prec ) = 0.19880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8746
7.4573 3.4506 2.3408 2.3408 1.1156 1.1156 1.3670 1.1418 1.1418 0.9946
0.9946 0.9795 0.9795 0.8250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.79862914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72765526
PAW double counting = 6654.00664936 -6556.10788168
entropy T*S EENTRO = 0.01799146
eigenvalues EBANDS = -669.95388369
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27875028 eV
energy without entropy = -134.29674174 energy(sigma->0) = -134.28474743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5314781E-03 (-0.5735696E-05)
number of electron 63.9999977 magnetization
augmentation part 0.5025013 magnetization
Broyden mixing:
rms(total) = 0.92608E-03 rms(broyden)= 0.92537E-03
rms(prec ) = 0.13363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9255
7.6981 4.0304 2.5309 2.5309 1.7625 1.1115 1.1115 1.2094 1.2094 0.9764
0.9764 1.0845 0.9082 0.9082 0.8340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.83576298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72893520
PAW double counting = 6654.30644931 -6556.40798169
entropy T*S EENTRO = 0.01800225
eigenvalues EBANDS = -669.91827199
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27928175 eV
energy without entropy = -134.29728400 energy(sigma->0) = -134.28528250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5411717E-03 (-0.3748005E-05)
number of electron 63.9999977 magnetization
augmentation part 0.5024830 magnetization
Broyden mixing:
rms(total) = 0.58377E-03 rms(broyden)= 0.58358E-03
rms(prec ) = 0.77054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0088
8.3312 4.8521 2.8219 2.5743 2.1028 1.0910 1.0910 1.3300 1.1674 1.1674
1.0064 1.0064 0.9462 0.9462 0.9281 0.7777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.83894236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72874313
PAW double counting = 6653.78215364 -6555.88335889
entropy T*S EENTRO = 0.01798252
eigenvalues EBANDS = -669.91574911
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27982293 eV
energy without entropy = -134.29780545 energy(sigma->0) = -134.28581710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1572224E-03 (-0.1286204E-05)
number of electron 63.9999977 magnetization
augmentation part 0.5025734 magnetization
Broyden mixing:
rms(total) = 0.26311E-03 rms(broyden)= 0.26283E-03
rms(prec ) = 0.36884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0155
8.4137 5.4133 2.8635 2.4581 1.8920 1.8920 1.0870 1.0870 1.1811 1.1811
1.0096 1.0096 1.0061 1.0061 0.9712 0.9712 0.8207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.83292104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72822185
PAW double counting = 6653.10995790 -6555.21098900
entropy T*S EENTRO = 0.01797298
eigenvalues EBANDS = -669.92157098
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27998015 eV
energy without entropy = -134.29795313 energy(sigma->0) = -134.28597114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6007525E-04 (-0.6177027E-06)
number of electron 63.9999977 magnetization
augmentation part 0.5026385 magnetization
Broyden mixing:
rms(total) = 0.39500E-03 rms(broyden)= 0.39490E-03
rms(prec ) = 0.46395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0852
8.7177 5.8010 3.2752 2.5167 2.3298 2.3298 1.0863 1.0863 1.3954 1.1495
1.1495 1.0135 1.0135 1.0184 1.0184 0.9136 0.9136 0.8058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.83423002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72819082
PAW double counting = 6653.33801022 -6555.43915586
entropy T*S EENTRO = 0.01797380
eigenvalues EBANDS = -669.92017733
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28004022 eV
energy without entropy = -134.29801402 energy(sigma->0) = -134.28603149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.4441703E-04 (-0.3995012E-06)
number of electron 63.9999977 magnetization
augmentation part 0.5026090 magnetization
Broyden mixing:
rms(total) = 0.21376E-03 rms(broyden)= 0.21369E-03
rms(prec ) = 0.24988E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0764
8.9193 6.1449 3.5503 2.5161 2.3612 2.0671 1.0778 1.0778 1.5612 1.0155
1.0155 1.1684 1.1684 1.1666 1.0435 0.9289 0.9289 0.9501 0.7898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.84851174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72878451
PAW double counting = 6653.60158114 -6555.70273837
entropy T*S EENTRO = 0.01798320
eigenvalues EBANDS = -669.90653152
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28008464 eV
energy without entropy = -134.29806784 energy(sigma->0) = -134.28607904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.6198338E-05 (-0.2501336E-06)
number of electron 63.9999977 magnetization
augmentation part 0.5026090 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2031.18335671
-Hartree energ DENC = -3769.85330224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.72894427
PAW double counting = 6653.61274545 -6555.71386375
entropy T*S EENTRO = 0.01798840
eigenvalues EBANDS = -669.90195112
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28009084 eV
energy without entropy = -134.29807923 energy(sigma->0) = -134.28608697
--------------------------------------------------------------------------------------------------------
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 -72.5636 2 -71.7358 3 -71.5855 4 -93.4995 5 -93.0814
6 -93.1674 7 -92.4336 8 -92.5238 9 -92.4784 10 -80.6459
11 -40.3164 12 -40.2674 13 -40.3005 14 -40.1586 15 -40.1764
16 -40.3059 17 -40.3944 18 -40.2771 19 -45.0355 20 -39.4787
21 -39.4085 22 -39.7875 23 -39.6878 24 -39.6718 25 -39.6382
26 -39.6479 27 -39.6471 28 -42.5560 29 -42.0134
E-fermi : -4.8330 XC(G=0): -1.8470 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1268 2.00000
2 -20.3350 2.00000
3 -19.9972 2.00000
4 -19.3349 2.00000
5 -14.0584 2.00000
6 -13.1668 2.00000
7 -12.5871 2.00000
8 -12.5518 2.00000
9 -12.4416 2.00000
10 -11.5521 2.00000
11 -11.0548 2.00000
12 -10.7627 2.00000
13 -9.5570 2.00000
14 -9.3193 2.00000
15 -9.2047 2.00000
16 -8.7822 2.00000
17 -8.7080 2.00000
18 -8.3885 2.00000
19 -8.2243 2.00000
20 -8.1233 2.00000
21 -7.8474 2.00000
22 -7.7023 2.00000
23 -7.5797 2.00000
24 -7.4822 2.00000
25 -7.2176 2.00000
26 -7.0557 2.00000
27 -7.0026 2.00000
28 -6.8737 2.00000
29 -6.7169 2.00000
30 -5.9983 2.00000
31 -5.2069 2.02381
32 -4.9917 1.97663
33 -0.6501 -0.00000
34 -0.4016 -0.00000
35 -0.1173 -0.00000
36 0.1286 -0.00000
37 0.3021 -0.00000
38 0.3925 -0.00000
39 0.5391 0.00000
40 0.5964 0.00000
41 0.7024 0.00000
42 0.7838 0.00000
43 0.9187 0.00000
44 0.9774 0.00000
45 1.0457 0.00000
46 1.1231 0.00000
47 1.2215 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.1266 2.00000
2 -20.3350 2.00000
3 -19.9972 2.00000
4 -19.3349 2.00000
5 -14.0584 2.00000
6 -13.1668 2.00000
7 -12.5871 2.00000
8 -12.5518 2.00000
9 -12.4415 2.00000
10 -11.5519 2.00000
11 -11.0547 2.00000
12 -10.7625 2.00000
13 -9.5568 2.00000
14 -9.3192 2.00000
15 -9.2046 2.00000
16 -8.7821 2.00000
17 -8.7079 2.00000
18 -8.3884 2.00000
19 -8.2241 2.00000
20 -8.1232 2.00000
21 -7.8474 2.00000
22 -7.7023 2.00000
23 -7.5796 2.00000
24 -7.4820 2.00000
25 -7.2175 2.00000
26 -7.0556 2.00000
27 -7.0025 2.00000
28 -6.8736 2.00000
29 -6.7168 2.00000
30 -5.9981 2.00000
31 -5.2065 2.02393
32 -4.9916 1.97642
33 -0.6586 -0.00000
34 -0.3342 -0.00000
35 -0.0724 -0.00000
36 0.1290 -0.00000
37 0.2341 -0.00000
38 0.4440 -0.00000
39 0.5081 0.00000
40 0.6693 0.00000
41 0.7832 0.00000
42 0.8018 0.00000
43 0.8385 0.00000
44 0.9436 0.00000
45 0.9562 0.00000
46 1.0473 0.00000
47 1.2236 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1266 2.00000
2 -20.3350 2.00000
3 -19.9971 2.00000
4 -19.3349 2.00000
5 -14.0583 2.00000
6 -13.1668 2.00000
7 -12.5870 2.00000
8 -12.5518 2.00000
9 -12.4415 2.00000
10 -11.5520 2.00000
11 -11.0547 2.00000
12 -10.7626 2.00000
13 -9.5569 2.00000
14 -9.3192 2.00000
15 -9.2047 2.00000
16 -8.7821 2.00000
17 -8.7078 2.00000
18 -8.3884 2.00000
19 -8.2242 2.00000
20 -8.1232 2.00000
21 -7.8473 2.00000
22 -7.7023 2.00000
23 -7.5796 2.00000
24 -7.4820 2.00000
25 -7.2175 2.00000
26 -7.0557 2.00000
27 -7.0026 2.00000
28 -6.8739 2.00000
29 -6.7167 2.00000
30 -5.9978 2.00000
31 -5.2065 2.02395
32 -4.9913 1.97570
33 -0.6584 -0.00000
34 -0.4075 -0.00000
35 -0.0114 -0.00000
36 0.1444 -0.00000
37 0.2914 -0.00000
38 0.4282 -0.00000
39 0.4882 -0.00000
40 0.6062 0.00000
41 0.6691 0.00000
42 0.7664 0.00000
43 0.8515 0.00000
44 1.0290 0.00000
45 1.0741 0.00000
46 1.0864 0.00000
47 1.1982 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.1265 2.00000
2 -20.3350 2.00000
3 -19.9971 2.00000
4 -19.3349 2.00000
5 -14.0582 2.00000
6 -13.1667 2.00000
7 -12.5870 2.00000
8 -12.5518 2.00000
9 -12.4415 2.00000
10 -11.5519 2.00000
11 -11.0546 2.00000
12 -10.7623 2.00000
13 -9.5567 2.00000
14 -9.3191 2.00000
15 -9.2045 2.00000
16 -8.7820 2.00000
17 -8.7077 2.00000
18 -8.3884 2.00000
19 -8.2240 2.00000
20 -8.1232 2.00000
21 -7.8473 2.00000
22 -7.7023 2.00000
23 -7.5796 2.00000
24 -7.4819 2.00000
25 -7.2174 2.00000
26 -7.0558 2.00000
27 -7.0026 2.00000
28 -6.8738 2.00000
29 -6.7166 2.00000
30 -5.9978 2.00000
31 -5.2063 2.02402
32 -4.9912 1.97554
33 -0.6655 -0.00000
34 -0.3531 -0.00000
35 0.0412 -0.00000
36 0.1473 -0.00000
37 0.2967 -0.00000
38 0.4334 -0.00000
39 0.5035 0.00000
40 0.5884 0.00000
41 0.7219 0.00000
42 0.8268 0.00000
43 0.8628 0.00000
44 0.9489 0.00000
45 0.9565 0.00000
46 1.0348 0.00000
47 1.1009 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 16.588 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.588 19.917 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -7.165 -0.003 -0.001 -9.900 -0.004 -0.001
-0.000 -0.000 -0.003 -7.116 -0.009 -0.004 -9.823 -0.013
-0.000 -0.000 -0.001 -0.009 -7.164 -0.001 -0.013 -9.898
0.000 0.000 -9.900 -0.004 -0.001 -13.022 -0.007 -0.002
-0.000 -0.000 -0.004 -9.823 -0.013 -0.007 -12.902 -0.021
-0.000 -0.000 -0.001 -0.013 -9.898 -0.002 -0.021 -13.019
total augmentation occupancy for first ion, spin component: 1
7.532 -3.449 -0.002 0.011 0.008 -0.001 -0.005 -0.003
-3.449 1.655 0.011 -0.006 -0.005 0.000 0.003 0.002
-0.002 0.011 2.367 0.016 0.019 -0.435 -0.010 -0.005
0.011 -0.006 0.016 2.062 0.057 -0.010 -0.245 -0.034
0.008 -0.005 0.019 0.057 2.350 -0.005 -0.034 -0.429
-0.001 0.000 -0.435 -0.010 -0.005 0.088 0.003 0.002
-0.005 0.003 -0.010 -0.245 -0.034 0.003 0.034 0.010
-0.003 0.002 -0.005 -0.034 -0.429 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 2146.15640 -42.39109 -72.58398 224.02301 -68.39388 46.01477
Hartree 2475.41462 671.15838 623.27429 136.23541 -55.43737 38.52864
E(xc) -230.53134 -231.34426 -231.30393 0.07857 0.01429 0.09927
Local -5262.47763 -1285.06138 -1201.13241 -354.68138 125.75362 -80.18029
n-local 108.48709 106.79044 104.44906 1.86970 0.51297 0.63528
augment -20.25364 -19.95770 -21.03498 -0.07590 0.14077 -0.27556
Kinetic 778.54071 793.35226 790.19252 -9.31011 -2.23117 -5.19738
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 0.8055002 -1.9840516 -2.6701434 -1.8606957 0.3592364 -0.3752723
in kB 0.5974788 -1.4716678 -1.9805756 -1.3801687 0.2664631 -0.2783578
external PRESSURE = -0.9515882 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
-----------------------------------------------------------------------------------------------
0.795E+02 0.316E+02 -.193E+02 -.794E+02 -.307E+02 0.194E+02 -.566E-02 -.772E+00 -.346E-01 -.321E-03 -.222E-04 -.791E-04
-.765E+02 -.130E+02 -.320E+02 0.754E+02 0.136E+02 0.308E+02 0.115E+01 -.577E+00 0.136E+01 0.297E-03 -.960E-07 0.936E-04
-.189E+02 0.641E+02 0.780E+02 0.235E+02 -.628E+02 -.705E+02 -.403E+01 -.157E+01 -.748E+01 -.189E-03 -.177E-03 -.482E-03
0.527E+02 -.910E+02 -.110E+03 -.537E+02 0.924E+02 0.113E+03 0.851E+00 -.138E+01 -.258E+01 -.201E-03 -.125E-03 -.248E-03
0.138E+03 -.107E+01 0.188E+02 -.141E+03 0.148E+01 -.193E+02 0.233E+01 -.414E+00 0.408E+00 0.924E-04 0.624E-05 0.569E-04
0.549E+00 0.147E+03 -.151E+02 -.181E-01 -.149E+03 0.154E+02 -.498E+00 0.215E+01 -.239E+00 -.276E-03 0.198E-03 0.798E-05
-.952E+02 -.286E+00 0.124E+03 0.940E+02 -.745E+00 -.126E+03 0.113E+01 0.769E+00 0.207E+01 0.767E-03 0.188E-03 0.473E-03
-.124E+03 -.616E+02 -.336E+02 0.126E+03 0.622E+02 0.336E+02 -.166E+01 -.577E+00 -.419E-01 -.358E-03 -.230E-03 -.166E-04
0.134E+02 0.467E+02 -.133E+03 -.140E+02 -.473E+02 0.136E+03 0.661E+00 0.627E+00 -.249E+01 0.511E-03 0.303E-03 -.218E-03
-.681E+01 -.161E+03 0.831E+02 0.357E+02 0.163E+03 -.678E+02 -.293E+02 -.150E+01 -.152E+02 0.740E-05 0.318E-03 0.314E-04
0.272E+02 -.470E+02 -.153E+02 -.292E+02 0.497E+02 0.158E+02 0.183E+01 -.260E+01 -.334E+00 -.437E-04 0.310E-04 -.475E-05
-.942E+01 -.781E+01 -.491E+02 0.113E+02 0.735E+01 0.514E+02 -.200E+01 0.509E+00 -.245E+01 -.138E-04 0.170E-04 0.248E-04
0.270E+02 -.352E+02 0.353E+01 -.278E+02 0.382E+02 -.360E+01 0.781E+00 -.300E+01 0.607E-01 -.517E-04 -.486E-05 0.869E-05
0.308E+02 0.170E+02 -.261E+02 -.324E+02 -.185E+02 0.284E+02 0.160E+01 0.141E+01 -.224E+01 -.332E-04 0.209E-04 -.874E-05
0.244E+02 0.156E+02 0.363E+02 -.252E+02 -.169E+02 -.390E+02 0.767E+00 0.130E+01 0.269E+01 -.316E-04 0.507E-05 0.375E-04
-.112E+02 0.327E+02 0.290E+02 0.131E+02 -.332E+02 -.314E+02 -.189E+01 0.536E+00 0.233E+01 -.355E-04 -.327E-04 -.368E-04
0.261E+02 0.415E+02 0.515E+00 -.284E+02 -.435E+02 -.699E+00 0.232E+01 0.203E+01 0.192E+00 -.234E-04 -.714E-06 0.568E-05
-.103E+02 0.268E+02 -.373E+02 0.118E+02 -.272E+02 0.399E+02 -.156E+01 0.451E+00 -.265E+01 -.275E-04 -.416E-04 0.524E-04
0.306E+02 -.343E+02 0.105E+03 -.332E+02 0.358E+02 -.113E+03 0.234E+01 -.142E+01 0.809E+01 0.462E-04 -.393E-05 0.179E-03
-.182E+02 -.354E+02 0.366E+02 0.189E+02 0.380E+02 -.381E+02 -.678E+00 -.254E+01 0.155E+01 0.633E-04 0.263E-04 -.725E-04
-.275E+02 0.354E+02 0.320E+02 0.290E+02 -.378E+02 -.334E+02 -.124E+01 0.244E+01 0.136E+01 0.750E-04 0.157E-05 -.693E-04
-.305E+02 -.154E+02 0.273E+02 0.319E+02 0.160E+02 -.300E+02 -.137E+01 -.570E+00 0.265E+01 0.877E-04 0.164E-04 -.394E-04
-.321E+02 0.159E+02 -.237E+02 0.339E+02 -.177E+02 0.253E+02 -.178E+01 0.185E+01 -.164E+01 0.901E-04 0.359E-05 0.510E-04
-.112E+02 -.395E+02 -.220E+02 0.109E+02 0.421E+02 0.236E+02 0.273E+00 -.263E+01 -.151E+01 0.556E-04 0.384E-04 0.737E-04
0.189E+02 -.173E+02 -.326E+02 -.215E+02 0.189E+02 0.330E+02 0.255E+01 -.161E+01 -.455E+00 -.120E-04 0.360E-04 0.957E-04
-.175E+02 0.312E+01 -.456E+02 0.192E+02 -.288E+01 0.481E+02 -.167E+01 -.240E+00 -.250E+01 0.427E-04 0.221E-04 0.110E-03
0.181E+01 0.455E+02 -.164E+02 -.257E+01 -.485E+02 0.160E+02 0.762E+00 0.294E+01 0.367E+00 -.251E-05 -.548E-04 0.809E-04
0.221E+02 0.748E+02 0.457E+02 -.249E+02 -.810E+02 -.486E+02 0.291E+01 0.601E+01 0.283E+01 -.104E-03 -.190E-03 -.153E-03
0.165E+02 -.348E+02 0.892E+01 -.210E+02 0.396E+02 -.812E+01 0.472E+01 -.489E+01 -.807E+00 -.263E-03 0.228E-03 -.182E-04
-----------------------------------------------------------------------------------------------
0.207E+02 0.326E+01 0.167E+02 -.995E-13 0.206E-12 -.373E-13 -.207E+02 -.327E+01 -.167E+02 0.150E-03 0.576E-03 -.642E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62239 5.33791 6.21920 0.083655 0.150873 0.018195
10.91266 6.07365 6.62449 0.065833 -0.000449 0.132008
8.67751 5.50620 5.03087 0.504458 -0.248801 0.017630
5.61462 6.73781 6.48827 -0.209588 0.016259 0.166976
2.89820 5.46891 5.92871 -0.111111 0.000690 -0.006303
5.30527 3.72181 6.28120 0.032036 -0.069263 0.038483
10.34910 5.84820 4.98568 -0.092725 -0.261183 -0.071217
12.45570 6.81121 6.95362 -0.005983 -0.010184 -0.017671
9.94119 5.46636 7.94804 0.088837 0.005407 -0.090632
6.65068 7.08350 5.23530 -0.390067 0.544026 0.134204
4.74867 7.92839 6.65092 -0.192574 0.023460 0.164103
6.54419 6.49771 7.62864 -0.095240 0.043766 -0.115812
2.53912 6.91699 5.89646 0.004539 -0.017881 -0.009491
2.13321 4.78338 7.01172 -0.016559 0.000439 -0.005941
2.53706 4.83785 4.62484 -0.012996 -0.013309 -0.018118
6.23489 3.47438 5.13812 -0.017212 -0.002781 -0.010060
4.16601 2.76132 6.18549 -0.001622 -0.006142 0.007920
6.05070 3.50908 7.55671 -0.006142 0.007796 -0.018494
6.35998 7.23910 4.33031 -0.301975 0.125522 -0.240131
10.68834 7.09499 4.23454 0.038528 0.019270 -0.026133
10.96829 4.66217 4.32629 0.198774 -0.002523 -0.032752
13.12339 7.08329 5.64339 0.012327 0.011249 0.003938
13.33058 5.90440 7.75618 0.030054 -0.002108 0.014461
12.32132 8.09940 7.69967 0.007049 0.019665 0.017141
8.69405 6.25281 8.17257 0.015119 0.011594 0.008796
10.78557 5.59799 9.17906 0.008337 -0.001900 0.000131
9.57239 4.03027 7.77357 0.000417 -0.014085 0.011991
8.27488 4.66877 4.62789 0.142075 -0.167500 -0.068898
7.96656 6.23777 5.14530 0.221754 -0.161908 -0.004325
-----------------------------------------------------------------------------------
total drift: 0.002364 -0.004945 -0.019826
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.2800908389 eV
energy without entropy= -134.2980792346 energy(sigma->0) = -134.28608697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.197 0.006 3.172
2 0.969 2.200 0.006 3.176
3 0.963 2.258 0.013 3.234
4 0.683 0.973 0.263 1.919
5 0.693 0.990 0.167 1.850
6 0.693 0.992 0.165 1.850
7 0.680 0.990 0.245 1.914
8 0.691 0.994 0.171 1.855
9 0.690 0.986 0.169 1.846
10 1.243 2.974 0.010 4.227
11 0.153 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
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 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.150 0.001 0.000 0.150
19 0.155 0.006 0.000 0.162
20 0.152 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 0.152
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 0.153 0.005 0.000 0.158
--------------------------------------------------
tot 11.15 15.58 1.22 27.95
total amount of memory used by VASP MPI-rank0 411352. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3185. 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): 23.302
User time (sec): 21.991
System time (sec): 1.311
Elapsed time (sec): 23.412
Maximum memory used (kb): 1196936.
Average memory used (kb): N/A
Minor page faults: 166766
Major page faults: 0
Voluntary context switches: 350