./iterations/neb0_image08_iter22_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 22:27:57
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 0.298 0.452 0.519- 4 1.74 5 1.76 6 1.76
2 0.737 0.499 0.551- 8 1.74 9 1.75 7 1.75
3 0.586 0.454 0.418- 28 1.02 29 1.02 7 1.71
4 0.365 0.568 0.541- 11 1.49 12 1.49 10 1.67 1 1.74
5 0.183 0.463 0.495- 14 1.49 13 1.49 15 1.49 1 1.76
6 0.344 0.317 0.524- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.698 0.481 0.415- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.840 0.561 0.579- 23 1.49 24 1.49 22 1.50 2 1.74
9 0.672 0.449 0.662- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.436 0.594 0.437- 19 0.97 4 1.67
11 0.307 0.668 0.555- 4 1.49
12 0.426 0.549 0.637- 4 1.49
13 0.159 0.584 0.492- 5 1.49
14 0.132 0.406 0.585- 5 1.49
15 0.159 0.410 0.386- 5 1.49
16 0.406 0.297 0.429- 6 1.49
17 0.268 0.237 0.516- 6 1.49
18 0.393 0.300 0.631- 6 1.49
19 0.415 0.610 0.362- 10 0.97
20 0.722 0.585 0.352- 7 1.50
21 0.740 0.382 0.360- 7 1.50
22 0.884 0.583 0.469- 8 1.50
23 0.898 0.485 0.645- 8 1.49
24 0.831 0.668 0.641- 8 1.49
25 0.589 0.514 0.680- 9 1.49
26 0.728 0.460 0.764- 9 1.50
27 0.647 0.329 0.647- 9 1.49
28 0.561 0.383 0.385- 3 1.02
29 0.539 0.514 0.428- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.298282690 0.452291250 0.519495640
0.736620620 0.499339280 0.551357420
0.586433090 0.453792690 0.418280720
0.365280110 0.568497720 0.540897470
0.183235470 0.463151920 0.494930320
0.343760160 0.317360620 0.524267780
0.698436410 0.480812640 0.414738350
0.839571500 0.560741630 0.578567720
0.671876390 0.448724670 0.661589650
0.436196050 0.594105340 0.436990160
0.307188200 0.668183680 0.554505380
0.426495160 0.548591830 0.636877530
0.159413490 0.583881680 0.492204960
0.132304510 0.406050720 0.585168980
0.159244690 0.410482300 0.386269510
0.405797080 0.296819470 0.428997100
0.267775460 0.237380180 0.516384830
0.393454630 0.299771090 0.630580470
0.414931290 0.610276580 0.362407890
0.721854950 0.584584490 0.352030840
0.739867390 0.381701230 0.359765930
0.884107590 0.583417390 0.469408450
0.897867960 0.485112130 0.645431950
0.830665680 0.668047800 0.640838450
0.588633610 0.514206550 0.680224340
0.728234070 0.459626260 0.764078220
0.647432160 0.328998460 0.647004000
0.560574830 0.382867310 0.385209130
0.538898720 0.514151420 0.427917350
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)
0.29828269 0.45229125 0.51949564
0.73662062 0.49933928 0.55135742
0.58643309 0.45379269 0.41828072
0.36528011 0.56849772 0.54089747
0.18323547 0.46315192 0.49493032
0.34376016 0.31736062 0.52426778
0.69843641 0.48081264 0.41473835
0.83957150 0.56074163 0.57856772
0.67187639 0.44872467 0.66158965
0.43619605 0.59410534 0.43699016
0.30718820 0.66818368 0.55450538
0.42649516 0.54859183 0.63687753
0.15941349 0.58388168 0.49220496
0.13230451 0.40605072 0.58516898
0.15924469 0.41048230 0.38626951
0.40579708 0.29681947 0.42899710
0.26777546 0.23738018 0.51638483
0.39345463 0.29977109 0.63058047
0.41493129 0.61027658 0.36240789
0.72185495 0.58458449 0.35203084
0.73986739 0.38170123 0.35976593
0.88410759 0.58341739 0.46940845
0.89786796 0.48511213 0.64543195
0.83066568 0.66804780 0.64083845
0.58863361 0.51420655 0.68022434
0.72823407 0.45962626 0.76407822
0.64743216 0.32899846 0.64700400
0.56057483 0.38286731 0.38520913
0.53889872 0.51415142 0.42791735
position of ions in cartesian coordinates (Angst):
4.47424035 5.42749500 6.23394768
11.04930930 5.99207136 6.61628904
8.79649635 5.44551228 5.01936864
5.47920165 6.82197264 6.49076964
2.74853205 5.55782304 5.93916384
5.15640240 3.80832744 6.29121336
10.47654615 5.76975168 4.97686020
12.59357250 6.72889956 6.94281264
10.07814585 5.38469604 7.93907580
6.54294075 7.12926408 5.24388192
4.60782300 8.01820416 6.65406456
6.39742740 6.58310196 7.64253036
2.39120235 7.00658016 5.90645952
1.98456765 4.87260864 7.02202776
2.38867035 4.92578760 4.63523412
6.08695620 3.56183364 5.14796520
4.01663190 2.84856216 6.19661796
5.90181945 3.59725308 7.56696564
6.22396935 7.32331896 4.34889468
10.82782425 7.01501388 4.22437008
11.09801085 4.58041476 4.31719116
13.26161385 7.00100868 5.63290140
13.46801940 5.82134556 7.74518340
12.45998520 8.01657360 7.69006140
8.82950415 6.17047860 8.16269208
10.92351105 5.51551512 9.16893864
9.71148240 3.94798152 7.76404800
8.40862245 4.59440772 4.62250956
8.08348080 6.16981704 5.13500820
--------------------------------------------------------------------------------------------------------
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 2429
Maximum index for augmentation-charges 4344 (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) : 0.4068929E+03 (-0.1590154E+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 = 1930.98132721
-Hartree energ DENC = -3443.28854356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.79735340
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03400540
eigenvalues EBANDS = -341.22860367
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.89290952 eV
energy without entropy = 406.92691492 energy(sigma->0) = 406.90424465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4188567E+03 (-0.3991892E+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 = 1930.98132721
-Hartree energ DENC = -3443.28854356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.79735340
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01343314
eigenvalues EBANDS = -760.13271865
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.96376693 eV
energy without entropy = -11.97720006 energy(sigma->0) = -11.96824464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1286089E+03 (-0.1279080E+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 = 1930.98132721
-Hartree energ DENC = -3443.28854356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.79735340
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01279548
eigenvalues EBANDS = -888.74099814
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.57268407 eV
energy without entropy = -140.58547955 energy(sigma->0) = -140.57694923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8363932E+01 (-0.8345692E+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 = 1930.98132721
-Hartree energ DENC = -3443.28854356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.79735340
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01862274
eigenvalues EBANDS = -897.11075696
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.93661563 eV
energy without entropy = -148.95523837 energy(sigma->0) = -148.94282321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2242524E+00 (-0.2241408E+00)
number of electron 63.9999958 magnetization
augmentation part 1.0303711 magnetization
Broyden mixing:
rms(total) = 0.24775E+01 rms(broyden)= 0.24764E+01
rms(prec ) = 0.27907E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3443.28854356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.79735340
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01888863
eigenvalues EBANDS = -897.33527524
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.16086802 eV
energy without entropy = -149.17975665 energy(sigma->0) = -149.16716423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1234959E+02 (-0.3666645E+01)
number of electron 63.9999965 magnetization
augmentation part 0.5923042 magnetization
Broyden mixing:
rms(total) = 0.13075E+01 rms(broyden)= 0.13073E+01
rms(prec ) = 0.14005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.2757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3556.26679045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.57881229
PAW double counting = 3168.16157870 -3069.46445560
entropy T*S EENTRO = 0.01977985
eigenvalues EBANDS = -778.46752333
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.81127990 eV
energy without entropy = -136.83105975 energy(sigma->0) = -136.81787318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1474445E+01 (-0.4785340E+00)
number of electron 63.9999965 magnetization
augmentation part 0.4665457 magnetization
Broyden mixing:
rms(total) = 0.59864E+00 rms(broyden)= 0.59842E+00
rms(prec ) = 0.66127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
1.2857 1.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3601.25488867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.37062274
PAW double counting = 5327.68213563 -5229.48660002
entropy T*S EENTRO = 0.01871580
eigenvalues EBANDS = -735.29413861
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.33683450 eV
energy without entropy = -135.35555029 energy(sigma->0) = -135.34307310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6307784E+00 (-0.9116720E-01)
number of electron 63.9999965 magnetization
augmentation part 0.4962601 magnetization
Broyden mixing:
rms(total) = 0.20554E+00 rms(broyden)= 0.20552E+00
rms(prec ) = 0.24753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
2.2210 1.1228 1.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3621.81932394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.19664956
PAW double counting = 6214.63626748 -6116.63933308
entropy T*S EENTRO = 0.01873380
eigenvalues EBANDS = -715.72636859
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.70605613 eV
energy without entropy = -134.72478993 energy(sigma->0) = -134.71230073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1620465E+00 (-0.2751531E-01)
number of electron 63.9999965 magnetization
augmentation part 0.5027825 magnetization
Broyden mixing:
rms(total) = 0.57469E-01 rms(broyden)= 0.57421E-01
rms(prec ) = 0.94840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
2.2146 1.0382 1.1874 1.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3643.67556065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.69213174
PAW double counting = 6663.59190433 -6565.72951784
entropy T*S EENTRO = 0.01874052
eigenvalues EBANDS = -695.06902642
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54400968 eV
energy without entropy = -134.56275020 energy(sigma->0) = -134.55025652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2296742E-01 (-0.5811908E-02)
number of electron 63.9999965 magnetization
augmentation part 0.4956958 magnetization
Broyden mixing:
rms(total) = 0.39743E-01 rms(broyden)= 0.39725E-01
rms(prec ) = 0.67092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
2.2101 2.2101 0.9593 1.1822 1.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3652.20986671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.01825560
PAW double counting = 6666.09618287 -6568.22734605
entropy T*S EENTRO = 0.01901071
eigenvalues EBANDS = -686.84459732
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52104225 eV
energy without entropy = -134.54005296 energy(sigma->0) = -134.52737916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9593563E-02 (-0.1084012E-02)
number of electron 63.9999965 magnetization
augmentation part 0.4960082 magnetization
Broyden mixing:
rms(total) = 0.16219E-01 rms(broyden)= 0.16216E-01
rms(prec ) = 0.39674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.4798 2.4798 0.9952 0.9952 1.1470 1.1470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3658.00873879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15033712
PAW double counting = 6619.21954034 -6521.31217228
entropy T*S EENTRO = 0.01890043
eigenvalues EBANDS = -681.20663414
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51144869 eV
energy without entropy = -134.53034912 energy(sigma->0) = -134.51774883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3635167E-02 (-0.6473841E-03)
number of electron 63.9999965 magnetization
augmentation part 0.4963556 magnetization
Broyden mixing:
rms(total) = 0.13674E-01 rms(broyden)= 0.13672E-01
rms(prec ) = 0.28357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
2.8927 2.6153 0.9475 1.1780 1.1780 1.1826 1.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3663.12874310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.31260237
PAW double counting = 6620.26946878 -6522.35187883
entropy T*S EENTRO = 0.01894599
eigenvalues EBANDS = -676.25552737
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50781352 eV
energy without entropy = -134.52675951 energy(sigma->0) = -134.51412885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4581337E-02 (-0.5744347E-03)
number of electron 63.9999965 magnetization
augmentation part 0.4956254 magnetization
Broyden mixing:
rms(total) = 0.10412E-01 rms(broyden)= 0.10408E-01
rms(prec ) = 0.17644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7230
3.9104 2.3891 2.2925 1.1539 1.1539 0.9659 0.9590 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3667.28912456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.36763675
PAW double counting = 6592.95325181 -6495.02033888
entropy T*S EENTRO = 0.01904362
eigenvalues EBANDS = -672.17018223
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51239486 eV
energy without entropy = -134.53143848 energy(sigma->0) = -134.51874273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5571815E-02 (-0.2684980E-03)
number of electron 63.9999965 magnetization
augmentation part 0.4960842 magnetization
Broyden mixing:
rms(total) = 0.83227E-02 rms(broyden)= 0.83185E-02
rms(prec ) = 0.11943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6789
4.2113 2.3609 2.3609 1.1947 1.1947 0.9553 0.9001 0.9659 0.9659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3669.74585107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.41173436
PAW double counting = 6595.66085133 -6497.72721603
entropy T*S EENTRO = 0.01903600
eigenvalues EBANDS = -669.76383991
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51796668 eV
energy without entropy = -134.53700268 energy(sigma->0) = -134.52431201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4532068E-02 (-0.1753766E-03)
number of electron 63.9999965 magnetization
augmentation part 0.4969124 magnetization
Broyden mixing:
rms(total) = 0.47793E-02 rms(broyden)= 0.47743E-02
rms(prec ) = 0.76209E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7454
5.0108 2.3851 2.3851 1.1977 1.1977 1.0086 1.0612 1.0612 1.0734 1.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.14314067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.40192051
PAW double counting = 6595.87407722 -6497.94320892
entropy T*S EENTRO = 0.01901200
eigenvalues EBANDS = -669.35847752
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52249874 eV
energy without entropy = -134.54151074 energy(sigma->0) = -134.52883608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3805084E-02 (-0.4599544E-04)
number of electron 63.9999965 magnetization
augmentation part 0.4965803 magnetization
Broyden mixing:
rms(total) = 0.41565E-02 rms(broyden)= 0.41548E-02
rms(prec ) = 0.60090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7871
5.5816 2.7713 2.2960 1.4766 1.2369 1.2369 1.1111 0.9500 0.9500 1.0239
1.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.50959960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.39664556
PAW double counting = 6600.71986924 -6502.78981927
entropy T*S EENTRO = 0.01901109
eigenvalues EBANDS = -668.98972948
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52630383 eV
energy without entropy = -134.54531492 energy(sigma->0) = -134.53264086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2612292E-02 (-0.1543706E-04)
number of electron 63.9999965 magnetization
augmentation part 0.4966941 magnetization
Broyden mixing:
rms(total) = 0.32208E-02 rms(broyden)= 0.32207E-02
rms(prec ) = 0.45592E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9252
6.8299 3.0830 2.2313 2.2313 1.0697 1.0697 1.1998 1.1998 0.9414 1.0959
1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.63413338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38593241
PAW double counting = 6600.24126048 -6502.31096136
entropy T*S EENTRO = 0.01901435
eigenvalues EBANDS = -668.85734725
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52891612 eV
energy without entropy = -134.54793047 energy(sigma->0) = -134.53525424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2534326E-02 (-0.3944347E-04)
number of electron 63.9999965 magnetization
augmentation part 0.4966141 magnetization
Broyden mixing:
rms(total) = 0.13238E-02 rms(broyden)= 0.13219E-02
rms(prec ) = 0.21109E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.1468 3.5565 2.3624 2.3624 1.1094 1.1094 1.0784 1.0784 1.1728 1.1728
1.0508 0.9158 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.75859933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38204674
PAW double counting = 6601.47556709 -6503.54506441
entropy T*S EENTRO = 0.01903434
eigenvalues EBANDS = -668.73175352
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53145044 eV
energy without entropy = -134.55048478 energy(sigma->0) = -134.53779522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8415029E-03 (-0.1018078E-04)
number of electron 63.9999965 magnetization
augmentation part 0.4963692 magnetization
Broyden mixing:
rms(total) = 0.15951E-02 rms(broyden)= 0.15942E-02
rms(prec ) = 0.19962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
7.4732 3.5977 2.3495 2.3495 1.1617 1.1617 1.1100 1.1100 1.0500 1.0500
1.1656 1.0369 0.9922 0.7741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.80542937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38201938
PAW double counting = 6602.50311933 -6504.57342728
entropy T*S EENTRO = 0.01902819
eigenvalues EBANDS = -668.68492084
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53229195 eV
energy without entropy = -134.55132014 energy(sigma->0) = -134.53863468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3231502E-03 (-0.2742944E-05)
number of electron 63.9999965 magnetization
augmentation part 0.4961763 magnetization
Broyden mixing:
rms(total) = 0.13023E-02 rms(broyden)= 0.13020E-02
rms(prec ) = 0.16387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9906
7.9152 4.2134 2.5899 2.5899 2.1227 1.1094 1.1094 0.9699 0.9699 1.1813
1.1813 1.1486 0.8963 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.84068598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38326684
PAW double counting = 6602.25872448 -6504.32925270
entropy T*S EENTRO = 0.01902728
eigenvalues EBANDS = -668.65101366
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53261510 eV
energy without entropy = -134.55164238 energy(sigma->0) = -134.53895753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.5244076E-03 (-0.5604761E-05)
number of electron 63.9999965 magnetization
augmentation part 0.4963447 magnetization
Broyden mixing:
rms(total) = 0.41363E-03 rms(broyden)= 0.41279E-03
rms(prec ) = 0.55733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9956
8.3132 4.8390 2.7567 2.3654 2.0446 1.4955 1.0862 1.0862 1.1654 1.1654
0.9703 0.9703 0.9827 0.9827 0.9171 0.7884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.82230100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38201956
PAW double counting = 6599.98603238 -6502.05587252
entropy T*S EENTRO = 0.01902684
eigenvalues EBANDS = -668.66936341
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53313951 eV
energy without entropy = -134.55216635 energy(sigma->0) = -134.53948179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6306702E-04 (-0.5735477E-06)
number of electron 63.9999965 magnetization
augmentation part 0.4964223 magnetization
Broyden mixing:
rms(total) = 0.38092E-03 rms(broyden)= 0.38076E-03
rms(prec ) = 0.47353E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9744
8.4122 5.1325 2.8670 2.4613 1.8575 1.4280 1.0628 1.0628 1.2146 1.2146
0.9760 0.9760 1.0275 1.0275 0.9837 0.9837 0.8772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.81830145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38170862
PAW double counting = 6600.32684130 -6502.39669390
entropy T*S EENTRO = 0.01902393
eigenvalues EBANDS = -668.67309971
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53320257 eV
energy without entropy = -134.55222650 energy(sigma->0) = -134.53954388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.5987496E-04 (-0.2743870E-06)
number of electron 63.9999965 magnetization
augmentation part 0.4964479 magnetization
Broyden mixing:
rms(total) = 0.25469E-03 rms(broyden)= 0.25462E-03
rms(prec ) = 0.32128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0655
8.7237 5.8952 3.2534 2.3694 2.2330 1.8265 1.8265 1.0587 1.0587 1.1594
1.1594 0.9841 0.9841 1.0122 1.0122 0.9219 0.8502 0.8502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.81284618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38140944
PAW double counting = 6600.57055822 -6502.64032841
entropy T*S EENTRO = 0.01902295
eigenvalues EBANDS = -668.67839711
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53326245 eV
energy without entropy = -134.55228540 energy(sigma->0) = -134.53960343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4752401E-04 (-0.3210629E-06)
number of electron 63.9999965 magnetization
augmentation part 0.4964223 magnetization
Broyden mixing:
rms(total) = 0.10181E-03 rms(broyden)= 0.10177E-03
rms(prec ) = 0.12932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0966
9.0201 6.2677 3.7070 2.6652 2.2387 1.7455 1.5360 1.5360 1.0679 1.0679
1.1669 1.1669 0.9828 0.9828 0.9909 0.9909 0.9303 0.9303 0.8421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.82749054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38207473
PAW double counting = 6601.12545030 -6503.19529195
entropy T*S EENTRO = 0.01902389
eigenvalues EBANDS = -668.66439504
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53330997 eV
energy without entropy = -134.55233386 energy(sigma->0) = -134.53965127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1079278E-04 (-0.1147027E-06)
number of electron 63.9999965 magnetization
augmentation part 0.4963998 magnetization
Broyden mixing:
rms(total) = 0.80776E-04 rms(broyden)= 0.80740E-04
rms(prec ) = 0.97430E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1103
9.0587 6.4139 3.7688 2.5534 2.5534 2.0676 2.0676 1.7052 1.0661 1.0661
0.9798 0.9798 1.1531 1.1531 0.9783 0.9783 0.9419 0.9419 0.9452 0.8336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.83319652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38213749
PAW double counting = 6601.06874662 -6503.13865475
entropy T*S EENTRO = 0.01902420
eigenvalues EBANDS = -668.65869644
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53332076 eV
energy without entropy = -134.55234496 energy(sigma->0) = -134.53966216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.5539343E-05 (-0.4717411E-07)
number of electron 63.9999965 magnetization
augmentation part 0.4963998 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1930.98132721
-Hartree energ DENC = -3670.83484805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.38206901
PAW double counting = 6600.99246528 -6503.06242681
entropy T*S EENTRO = 0.01902431
eigenvalues EBANDS = -668.65692868
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53332630 eV
energy without entropy = -134.55235061 energy(sigma->0) = -134.53966774
--------------------------------------------------------------------------------------------------------
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 -72.5061 2 -71.7945 3 -71.8148 4 -93.4369 5 -93.0484
6 -93.1362 7 -92.5519 8 -92.5667 9 -92.5088 10 -80.4403
11 -40.2579 12 -40.1860 13 -40.2689 14 -40.1307 15 -40.1499
16 -40.2691 17 -40.3745 18 -40.2515 19 -44.7614 20 -39.5303
21 -39.5153 22 -39.8318 23 -39.7253 24 -39.7075 25 -39.6354
26 -39.6775 27 -39.6758 28 -42.6417 29 -42.1909
E-fermi : -4.9192 XC(G=0): -1.8588 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8172 2.00000
2 -20.2601 2.00000
3 -20.0956 2.00000
4 -19.4120 2.00000
5 -13.8176 2.00000
6 -13.1169 2.00000
7 -12.6041 2.00000
8 -12.5800 2.00000
9 -12.3556 2.00000
10 -11.3257 2.00000
11 -11.0809 2.00000
12 -10.7662 2.00000
13 -9.4962 2.00000
14 -9.2503 2.00000
15 -9.1785 2.00000
16 -8.8038 2.00000
17 -8.7581 2.00000
18 -8.3537 2.00000
19 -8.2493 2.00000
20 -8.0138 2.00000
21 -7.8583 2.00000
22 -7.7062 2.00000
23 -7.5218 2.00000
24 -7.4284 2.00000
25 -7.2344 2.00000
26 -7.1126 2.00000
27 -7.0561 2.00000
28 -6.9368 2.00000
29 -6.8388 2.00000
30 -5.9438 2.00000
31 -5.2795 2.02874
32 -5.0760 1.97168
33 -0.6339 -0.00000
34 -0.3818 -0.00000
35 -0.1010 -0.00000
36 0.1127 -0.00000
37 0.2803 -0.00000
38 0.3909 -0.00000
39 0.5221 0.00000
40 0.6268 0.00000
41 0.7151 0.00000
42 0.7633 0.00000
43 0.9200 0.00000
44 0.9664 0.00000
45 1.0304 0.00000
46 1.1043 0.00000
47 1.2111 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.8171 2.00000
2 -20.2601 2.00000
3 -20.0955 2.00000
4 -19.4120 2.00000
5 -13.8175 2.00000
6 -13.1169 2.00000
7 -12.6041 2.00000
8 -12.5800 2.00000
9 -12.3554 2.00000
10 -11.3256 2.00000
11 -11.0807 2.00000
12 -10.7661 2.00000
13 -9.4960 2.00000
14 -9.2502 2.00000
15 -9.1785 2.00000
16 -8.8037 2.00000
17 -8.7581 2.00000
18 -8.3536 2.00000
19 -8.2492 2.00000
20 -8.0137 2.00000
21 -7.8583 2.00000
22 -7.7062 2.00000
23 -7.5217 2.00000
24 -7.4282 2.00000
25 -7.2343 2.00000
26 -7.1126 2.00000
27 -7.0560 2.00000
28 -6.9368 2.00000
29 -6.8387 2.00000
30 -5.9437 2.00000
31 -5.2791 2.02888
32 -5.0759 1.97140
33 -0.6429 -0.00000
34 -0.3082 -0.00000
35 -0.0604 -0.00000
36 0.1187 -0.00000
37 0.2086 -0.00000
38 0.4419 0.00000
39 0.5128 0.00000
40 0.6821 0.00000
41 0.7765 0.00000
42 0.7965 0.00000
43 0.8412 0.00000
44 0.9239 0.00000
45 0.9615 0.00000
46 1.0351 0.00000
47 1.2351 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8171 2.00000
2 -20.2601 2.00000
3 -20.0955 2.00000
4 -19.4120 2.00000
5 -13.8174 2.00000
6 -13.1169 2.00000
7 -12.6041 2.00000
8 -12.5799 2.00000
9 -12.3554 2.00000
10 -11.3257 2.00000
11 -11.0808 2.00000
12 -10.7662 2.00000
13 -9.4961 2.00000
14 -9.2502 2.00000
15 -9.1785 2.00000
16 -8.8038 2.00000
17 -8.7580 2.00000
18 -8.3536 2.00000
19 -8.2493 2.00000
20 -8.0137 2.00000
21 -7.8582 2.00000
22 -7.7062 2.00000
23 -7.5218 2.00000
24 -7.4282 2.00000
25 -7.2343 2.00000
26 -7.1127 2.00000
27 -7.0562 2.00000
28 -6.9368 2.00000
29 -6.8387 2.00000
30 -5.9434 2.00000
31 -5.2790 2.02892
32 -5.0756 1.97082
33 -0.6426 -0.00000
34 -0.3819 -0.00000
35 -0.0038 -0.00000
36 0.1337 -0.00000
37 0.2805 -0.00000
38 0.4081 0.00000
39 0.4999 0.00000
40 0.5912 0.00000
41 0.6708 0.00000
42 0.7619 0.00000
43 0.8532 0.00000
44 1.0305 0.00000
45 1.0536 0.00000
46 1.0975 0.00000
47 1.1635 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.8170 2.00000
2 -20.2601 2.00000
3 -20.0955 2.00000
4 -19.4119 2.00000
5 -13.8174 2.00000
6 -13.1168 2.00000
7 -12.6040 2.00000
8 -12.5799 2.00000
9 -12.3554 2.00000
10 -11.3254 2.00000
11 -11.0806 2.00000
12 -10.7660 2.00000
13 -9.4959 2.00000
14 -9.2501 2.00000
15 -9.1784 2.00000
16 -8.8037 2.00000
17 -8.7579 2.00000
18 -8.3535 2.00000
19 -8.2491 2.00000
20 -8.0137 2.00000
21 -7.8582 2.00000
22 -7.7062 2.00000
23 -7.5217 2.00000
24 -7.4281 2.00000
25 -7.2342 2.00000
26 -7.1127 2.00000
27 -7.0561 2.00000
28 -6.9368 2.00000
29 -6.8387 2.00000
30 -5.9434 2.00000
31 -5.2788 2.02899
32 -5.0756 1.97057
33 -0.6500 -0.00000
34 -0.3228 -0.00000
35 0.0382 -0.00000
36 0.1524 -0.00000
37 0.2650 -0.00000
38 0.4286 0.00000
39 0.5205 0.00000
40 0.5765 0.00000
41 0.7186 0.00000
42 0.8136 0.00000
43 0.8725 0.00000
44 0.9404 0.00000
45 0.9710 0.00000
46 1.0301 0.00000
47 1.0818 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
13.809 16.579 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.579 19.907 -0.000 -0.000 -0.000 0.000 0.000 -0.000
-0.000 -0.000 -7.159 -0.003 -0.001 -9.889 -0.004 -0.001
-0.000 -0.000 -0.003 -7.110 -0.008 -0.004 -9.812 -0.013
-0.000 -0.000 -0.001 -0.008 -7.158 -0.001 -0.013 -9.888
0.000 0.000 -9.889 -0.004 -0.001 -13.005 -0.007 -0.002
0.000 0.000 -0.004 -9.812 -0.013 -0.007 -12.886 -0.021
-0.000 -0.000 -0.001 -0.013 -9.888 -0.002 -0.021 -13.003
total augmentation occupancy for first ion, spin component: 1
7.509 -3.434 -0.005 0.002 0.012 -0.000 -0.002 -0.004
-3.434 1.646 0.014 0.002 -0.007 -0.001 0.002 0.003
-0.005 0.014 2.362 0.015 0.021 -0.434 -0.010 -0.005
0.002 0.002 0.015 2.060 0.056 -0.010 -0.244 -0.033
0.012 -0.007 0.021 0.056 2.348 -0.005 -0.034 -0.428
-0.000 -0.001 -0.434 -0.010 -0.005 0.087 0.003 0.002
-0.002 0.002 -0.010 -0.244 -0.034 0.003 0.033 0.010
-0.004 0.003 -0.005 -0.033 -0.428 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 2155.85182 -102.00177 -122.87069 204.89267 -67.35096 37.48354
Hartree 2489.83274 609.58449 571.41304 116.01297 -54.02185 29.56226
E(xc) -230.28163 -231.01371 -230.96174 0.12398 0.00229 0.10969
Local -5286.41912 -1162.97129 -1100.21807 -315.90327 122.80870 -62.35554
n-local 108.62490 106.76479 104.39915 1.65360 0.59470 0.47092
augment -20.28511 -19.99709 -20.97547 -0.02318 0.16782 -0.27574
Kinetic 775.50198 791.01215 790.46611 -7.38882 -2.02894 -5.17526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7051358 -3.1531447 -3.2783736 -0.6320474 0.1717631 -0.1801325
in kB -1.2647824 -2.3388412 -2.4317296 -0.4688204 0.1274051 -0.1336131
external PRESSURE = -2.0117844 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
-----------------------------------------------------------------------------------------------
0.717E+02 0.285E+02 -.194E+02 -.717E+02 -.274E+02 0.197E+02 0.153E-01 -.926E+00 -.286E+00 -.885E-04 -.176E-03 0.537E-04
-.685E+02 -.118E+02 -.303E+02 0.675E+02 0.123E+02 0.291E+02 0.101E+01 -.576E+00 0.126E+01 0.460E-04 0.436E-04 0.368E-06
-.113E+01 0.549E+02 0.734E+02 0.637E+01 -.543E+02 -.664E+02 -.509E+01 -.768E+00 -.708E+01 0.297E-03 0.239E-03 0.231E-03
0.440E+02 -.926E+02 -.106E+03 -.448E+02 0.939E+02 0.109E+03 0.782E+00 -.118E+01 -.249E+01 -.174E-04 -.151E-03 -.105E-03
0.132E+03 -.191E+01 0.194E+02 -.134E+03 0.232E+01 -.198E+02 0.238E+01 -.403E+00 0.375E+00 0.135E-03 -.450E-04 0.752E-04
-.314E+01 0.144E+03 -.144E+02 0.368E+01 -.146E+03 0.147E+02 -.534E+00 0.217E+01 -.264E+00 -.154E-03 0.174E-03 0.213E-04
-.864E+02 0.101E+01 0.122E+03 0.856E+02 -.163E+01 -.124E+03 0.786E+00 0.527E+00 0.211E+01 0.494E-04 0.335E-04 0.767E-04
-.118E+03 -.612E+02 -.333E+02 0.120E+03 0.618E+02 0.333E+02 -.171E+01 -.598E+00 -.729E-01 -.463E-04 -.403E-04 0.292E-04
0.193E+02 0.472E+02 -.130E+03 -.199E+02 -.479E+02 0.133E+03 0.602E+00 0.633E+00 -.244E+01 0.968E-04 0.822E-04 -.355E-04
-.328E+02 -.141E+03 0.821E+02 0.644E+02 0.139E+03 -.676E+02 -.316E+02 0.112E+01 -.145E+02 0.271E-03 -.220E-03 0.389E-03
0.254E+02 -.466E+02 -.147E+02 -.273E+02 0.491E+02 0.151E+02 0.181E+01 -.256E+01 -.341E+00 -.191E-04 -.182E-04 0.384E-05
-.118E+02 -.786E+01 -.483E+02 0.137E+02 0.740E+01 0.506E+02 -.196E+01 0.499E+00 -.246E+01 -.871E-05 -.148E-04 -.272E-04
0.253E+02 -.355E+02 0.366E+01 -.261E+02 0.385E+02 -.374E+01 0.773E+00 -.300E+01 0.610E-01 0.102E-04 -.173E-04 0.157E-04
0.291E+02 0.171E+02 -.261E+02 -.308E+02 -.185E+02 0.284E+02 0.160E+01 0.142E+01 -.225E+01 0.291E-04 0.742E-05 -.107E-04
0.231E+02 0.155E+02 0.364E+02 -.239E+02 -.169E+02 -.391E+02 0.763E+00 0.130E+01 0.268E+01 0.181E-04 -.790E-06 0.397E-04
-.118E+02 0.311E+02 0.289E+02 0.137E+02 -.316E+02 -.312E+02 -.189E+01 0.523E+00 0.233E+01 -.374E-04 0.226E-04 0.126E-04
0.253E+02 0.412E+02 0.530E+00 -.276E+02 -.433E+02 -.713E+00 0.233E+01 0.202E+01 0.189E+00 -.567E-06 0.401E-04 0.936E-05
-.109E+02 0.258E+02 -.371E+02 0.125E+02 -.262E+02 0.397E+02 -.155E+01 0.444E+00 -.265E+01 -.326E-04 0.129E-04 -.216E-05
0.299E+02 -.359E+02 0.101E+03 -.325E+02 0.376E+02 -.109E+03 0.250E+01 -.169E+01 0.776E+01 0.510E-04 -.390E-04 0.127E-03
-.169E+02 -.349E+02 0.362E+02 0.177E+02 0.374E+02 -.378E+02 -.700E+00 -.253E+01 0.155E+01 0.186E-04 -.411E-04 0.396E-04
-.261E+02 0.353E+02 0.316E+02 0.274E+02 -.377E+02 -.330E+02 -.126E+01 0.243E+01 0.135E+01 0.601E-05 0.583E-04 0.360E-04
-.289E+02 -.155E+02 0.275E+02 0.303E+02 0.161E+02 -.301E+02 -.138E+01 -.572E+00 0.265E+01 -.379E-04 -.270E-04 0.266E-04
-.306E+02 0.160E+02 -.240E+02 0.324E+02 -.179E+02 0.256E+02 -.178E+01 0.185E+01 -.164E+01 -.472E-04 0.237E-04 -.168E-04
-.102E+02 -.395E+02 -.221E+02 0.994E+01 0.421E+02 0.236E+02 0.271E+00 -.263E+01 -.152E+01 -.156E-04 -.693E-04 -.631E-05
0.206E+02 -.167E+02 -.309E+02 -.231E+02 0.183E+02 0.313E+02 0.256E+01 -.161E+01 -.453E+00 0.563E-04 -.424E-05 -.220E-04
-.166E+02 0.327E+01 -.453E+02 0.183E+02 -.303E+01 0.478E+02 -.167E+01 -.239E+00 -.250E+01 0.935E-05 0.256E-04 -.439E-04
0.329E+01 0.452E+02 -.156E+02 -.405E+01 -.482E+02 0.152E+02 0.760E+00 0.294E+01 0.362E+00 0.261E-04 0.598E-04 -.807E-05
0.233E+02 0.742E+02 0.434E+02 -.260E+02 -.803E+02 -.462E+02 0.276E+01 0.606E+01 0.277E+01 0.185E-04 0.280E-04 0.160E-04
0.262E+02 -.392E+02 0.724E+01 -.312E+02 0.442E+02 -.640E+01 0.499E+01 -.505E+01 -.845E+00 0.810E-05 0.177E-04 0.288E-04
-----------------------------------------------------------------------------------------------
0.244E+02 0.398E+00 0.163E+02 0.639E-13 0.284E-13 -.728E-13 -.244E+02 -.396E+00 -.163E+02 0.642E-03 0.414E-05 0.953E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.47424 5.42750 6.23395 0.048163 0.097655 -0.007225
11.04931 5.99207 6.61629 0.021944 -0.020235 0.018561
8.79650 5.44551 5.01937 0.140299 -0.094459 -0.017296
5.47920 6.82197 6.49077 -0.025395 0.060815 0.059413
2.74853 5.55782 5.93916 -0.025595 0.009980 0.003357
5.15640 3.80833 6.29121 0.002400 0.005489 0.025353
10.47655 5.76975 4.97686 -0.057000 -0.095071 -0.019216
12.59357 6.72890 6.94281 -0.005087 -0.005459 -0.005767
10.07815 5.38470 7.93908 0.036477 0.002679 -0.023893
6.54294 7.12926 5.24388 -0.026826 0.079566 -0.038757
4.60782 8.01820 6.65406 -0.081315 -0.052541 0.094673
6.39743 6.58310 7.64253 -0.080742 0.036958 -0.096491
2.39120 7.00658 5.90646 -0.001684 -0.021432 -0.011177
1.98457 4.87261 7.02203 -0.030576 -0.004505 0.000610
2.38867 4.92579 4.63523 -0.013191 -0.011820 -0.017327
6.08696 3.56183 5.14797 -0.012706 0.001228 -0.001967
4.01663 2.84856 6.19662 0.000306 -0.010208 0.006037
5.90182 3.59725 7.56697 -0.000583 -0.000833 -0.014967
6.22397 7.32332 4.34889 -0.122005 0.042198 0.028102
10.82782 7.01501 4.22437 0.021899 -0.021237 -0.005497
11.09801 4.58041 4.31719 0.085297 0.024655 0.005435
13.26161 7.00101 5.63290 0.008762 0.008930 -0.000771
13.46802 5.82135 7.74518 0.026456 -0.004357 0.010514
12.45999 8.01657 7.69006 0.005635 0.016405 0.012409
8.82950 6.17048 8.16269 -0.004418 0.009012 -0.004249
10.92351 5.51552 9.16894 0.007506 -0.000784 0.004620
9.71148 3.94798 7.76405 0.003344 -0.012849 0.001121
8.40862 4.59441 4.62251 0.079040 0.011677 0.005600
8.08348 6.16982 5.13501 -0.000407 -0.051457 -0.011207
-----------------------------------------------------------------------------------
total drift: -0.006249 0.002378 -0.015958
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5333263038 eV
energy without entropy= -134.5523506093 energy(sigma->0) = -134.53966774
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.195 0.006 3.169
2 0.969 2.199 0.006 3.175
3 0.960 2.252 0.013 3.225
4 0.681 0.968 0.260 1.909
5 0.693 0.989 0.167 1.849
6 0.693 0.991 0.164 1.848
7 0.679 0.984 0.242 1.905
8 0.691 0.993 0.170 1.854
9 0.690 0.986 0.169 1.846
10 1.243 2.955 0.010 4.208
11 0.152 0.001 0.000 0.152
12 0.151 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 0.150 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 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 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 0.161 0.004 0.000 0.165
29 0.155 0.004 0.000 0.160
--------------------------------------------------
tot 11.14 15.54 1.21 27.89
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): 151.064
User time (sec): 149.960
System time (sec): 1.104
Elapsed time (sec): 151.229
Maximum memory used (kb): 1199596.
Average memory used (kb): N/A
Minor page faults: 164759
Major page faults: 0
Voluntary context switches: 2770