./iterations/neb0_image06_iter16_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 22:12:16
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 0.286 0.462 0.520- 4 1.74 5 1.76 6 1.76
2 0.748 0.491 0.550- 8 1.74 9 1.75 7 1.75
3 0.596 0.448 0.417- 28 1.02 29 1.02 7 1.71
4 0.355 0.577 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.171 0.473 0.496- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.331 0.327 0.525- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.709 0.473 0.414- 21 1.49 20 1.50 3 1.71 2 1.75
8 0.851 0.552 0.577- 23 1.49 22 1.50 24 1.50 2 1.74
9 0.683 0.440 0.661- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.428 0.597 0.438- 19 0.97 4 1.67
11 0.296 0.676 0.554- 4 1.49
12 0.414 0.558 0.638- 4 1.49
13 0.147 0.593 0.493- 5 1.49
14 0.120 0.415 0.586- 5 1.49
15 0.147 0.420 0.388- 5 1.49
16 0.393 0.306 0.430- 6 1.49
17 0.255 0.247 0.518- 6 1.49
18 0.381 0.309 0.632- 6 1.49
19 0.405 0.618 0.365- 10 0.97
20 0.733 0.576 0.351- 7 1.50
21 0.750 0.374 0.359- 7 1.49
22 0.896 0.575 0.468- 8 1.50
23 0.910 0.476 0.644- 8 1.49
24 0.842 0.659 0.640- 8 1.50
25 0.600 0.506 0.679- 9 1.49
26 0.740 0.451 0.763- 9 1.50
27 0.659 0.320 0.646- 9 1.49
28 0.571 0.376 0.385- 3 1.02
29 0.548 0.507 0.427- 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)
0.286025720 0.462036660 0.520379170
0.748018120 0.490616500 0.550249320
0.596117230 0.448010180 0.417167150
0.354644920 0.576884920 0.540939400
0.170889440 0.472696290 0.496126170
0.331185060 0.326961020 0.525307290
0.708519850 0.473115320 0.413995800
0.851118890 0.551880590 0.577396800
0.683496740 0.440066370 0.660659370
0.427650440 0.596894770 0.437804510
0.296295440 0.676481450 0.554035910
0.414032800 0.557800970 0.638212820
0.146735740 0.593209630 0.493364680
0.119793250 0.415440560 0.586191090
0.146631220 0.419914210 0.387523140
0.393336820 0.306235880 0.430228290
0.255283540 0.246862780 0.517507570
0.380761980 0.309143260 0.631608940
0.404689360 0.618240510 0.365244250
0.733428740 0.575975990 0.350948920
0.749709470 0.373700850 0.359380420
0.895877230 0.574613680 0.468392670
0.909523670 0.476331870 0.644347680
0.842369810 0.659247150 0.639724020
0.600171800 0.505554750 0.679068610
0.740004360 0.450896940 0.762995160
0.659234740 0.320273370 0.645844660
0.570878010 0.376459040 0.384910380
0.548009560 0.507422850 0.426866350
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)
0.28602572 0.46203666 0.52037917
0.74801812 0.49061650 0.55024932
0.59611723 0.44801018 0.41716715
0.35464492 0.57688492 0.54093940
0.17088944 0.47269629 0.49612617
0.33118506 0.32696102 0.52530729
0.70851985 0.47311532 0.41399580
0.85111889 0.55188059 0.57739680
0.68349674 0.44006637 0.66065937
0.42765044 0.59689477 0.43780451
0.29629544 0.67648145 0.55403591
0.41403280 0.55780097 0.63821282
0.14673574 0.59320963 0.49336468
0.11979325 0.41544056 0.58619109
0.14663122 0.41991421 0.38752314
0.39333682 0.30623588 0.43022829
0.25528354 0.24686278 0.51750757
0.38076198 0.30914326 0.63160894
0.40468936 0.61824051 0.36524425
0.73342874 0.57597599 0.35094892
0.74970947 0.37370085 0.35938042
0.89587723 0.57461368 0.46839267
0.90952367 0.47633187 0.64434768
0.84236981 0.65924715 0.63972402
0.60017180 0.50555475 0.67906861
0.74000436 0.45089694 0.76299516
0.65923474 0.32027337 0.64584466
0.57087801 0.37645904 0.38491038
0.54800956 0.50742285 0.42686635
position of ions in cartesian coordinates (Angst):
4.29038580 5.54443992 6.24455004
11.22027180 5.88739800 6.60299184
8.94175845 5.37612216 5.00600580
5.31967380 6.92261904 6.49127280
2.56334160 5.67235548 5.95351404
4.96777590 3.92353224 6.30368748
10.62779775 5.67738384 4.96794960
12.76678335 6.62256708 6.92876160
10.25245110 5.28079644 7.92791244
6.41475660 7.16273724 5.25365412
4.44443160 8.11777740 6.64843092
6.21049200 6.69361164 7.65855384
2.20103610 7.11851556 5.92037616
1.79689875 4.98528672 7.03429308
2.19946830 5.03897052 4.65027768
5.90005230 3.67483056 5.16273948
3.82925310 2.96235336 6.21009084
5.71142970 3.70971912 7.57930728
6.07034040 7.41888612 4.38293100
11.00143110 6.91171188 4.21138704
11.24564205 4.48441020 4.31256504
13.43815845 6.89536416 5.62071204
13.64285505 5.71598244 7.73217216
12.63554715 7.91096580 7.67668824
9.00257700 6.06665700 8.14882332
11.10006540 5.41076328 9.15594192
9.88852110 3.84328044 7.75013592
8.56317015 4.51750848 4.61892456
8.22014340 6.08907420 5.12239620
--------------------------------------------------------------------------------------------------------
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 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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 2431
Maximum index for augmentation-charges 4332 (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) : 0.4052675E+03 (-0.1590571E+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 = 1840.55747736
-Hartree energ DENC = -3353.78314250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60500124
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03007030
eigenvalues EBANDS = -341.74715678
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.26749057 eV
energy without entropy = 405.29756087 energy(sigma->0) = 405.27751400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4177194E+03 (-0.3987267E+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 = 1840.55747736
-Hartree energ DENC = -3353.78314250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60500124
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00440584
eigenvalues EBANDS = -759.50104038
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.45191689 eV
energy without entropy = -12.45632273 energy(sigma->0) = -12.45338550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1279366E+03 (-0.1272745E+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 = 1840.55747736
-Hartree energ DENC = -3353.78314250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60500124
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01529328
eigenvalues EBANDS = -887.44850735
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.38849642 eV
energy without entropy = -140.40378970 energy(sigma->0) = -140.39359418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8598489E+01 (-0.8579065E+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 = 1840.55747736
-Hartree energ DENC = -3353.78314250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60500124
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01915218
eigenvalues EBANDS = -896.05085530
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98698547 eV
energy without entropy = -149.00613765 energy(sigma->0) = -148.99336953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2344042E+00 (-0.2342812E+00)
number of electron 63.9999998 magnetization
augmentation part 1.0281744 magnetization
Broyden mixing:
rms(total) = 0.24771E+01 rms(broyden)= 0.24759E+01
rms(prec ) = 0.27905E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3353.78314250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.60500124
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01939148
eigenvalues EBANDS = -896.28549885
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22138972 eV
energy without entropy = -149.24078120 energy(sigma->0) = -149.22785354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1235487E+02 (-0.3704657E+01)
number of electron 64.0000002 magnetization
augmentation part 0.5856749 magnetization
Broyden mixing:
rms(total) = 0.13076E+01 rms(broyden)= 0.13074E+01
rms(prec ) = 0.14002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
1.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3467.00356452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.42788859
PAW double counting = 3166.00521009 -3067.30503196
entropy T*S EENTRO = 0.02419222
eigenvalues EBANDS = -777.21867824
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.86651503 eV
energy without entropy = -136.89070725 energy(sigma->0) = -136.87457910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1465662E+01 (-0.4724117E+00)
number of electron 64.0000003 magnetization
augmentation part 0.4633439 magnetization
Broyden mixing:
rms(total) = 0.59965E+00 rms(broyden)= 0.59945E+00
rms(prec ) = 0.66212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3289
1.2551 1.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3511.30471402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.19484674
PAW double counting = 5308.19883030 -5209.98593297
entropy T*S EENTRO = 0.02153249
eigenvalues EBANDS = -734.72888444
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.40085311 eV
energy without entropy = -135.42238560 energy(sigma->0) = -135.40803061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6302258E+00 (-0.9239597E-01)
number of electron 64.0000002 magnetization
augmentation part 0.4943664 magnetization
Broyden mixing:
rms(total) = 0.20697E+00 rms(broyden)= 0.20695E+00
rms(prec ) = 0.24811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
2.2267 1.1167 1.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3532.04871553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.05295383
PAW double counting = 6204.12572568 -6106.11441963
entropy T*S EENTRO = 0.01938372
eigenvalues EBANDS = -715.00902412
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.77062726 eV
energy without entropy = -134.79001098 energy(sigma->0) = -134.77708850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1580906E+00 (-0.2795446E-01)
number of electron 64.0000002 magnetization
augmentation part 0.4994587 magnetization
Broyden mixing:
rms(total) = 0.58827E-01 rms(broyden)= 0.58781E-01
rms(prec ) = 0.95092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.2080 1.1617 1.1617 0.9983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3553.69124946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.55032756
PAW double counting = 6662.20054196 -6564.32646266
entropy T*S EENTRO = 0.01867639
eigenvalues EBANDS = -694.56783919
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.61253662 eV
energy without entropy = -134.63121301 energy(sigma->0) = -134.61876208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2058778E-01 (-0.5003542E-02)
number of electron 64.0000002 magnetization
augmentation part 0.4932175 magnetization
Broyden mixing:
rms(total) = 0.39983E-01 rms(broyden)= 0.39966E-01
rms(prec ) = 0.68094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.0838 2.0838 0.9632 1.1780 1.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3561.12631120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.83298291
PAW double counting = 6658.24966864 -6560.36715095
entropy T*S EENTRO = 0.01829635
eigenvalues EBANDS = -687.40290338
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59194884 eV
energy without entropy = -134.61024519 energy(sigma->0) = -134.59804762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9662998E-02 (-0.9797104E-03)
number of electron 64.0000002 magnetization
augmentation part 0.4931503 magnetization
Broyden mixing:
rms(total) = 0.16233E-01 rms(broyden)= 0.16229E-01
rms(prec ) = 0.41534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5412
2.4864 2.4864 1.0066 1.0066 1.1306 1.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3566.84017873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.97936366
PAW double counting = 6617.65544934 -6519.73728233
entropy T*S EENTRO = 0.01902187
eigenvalues EBANDS = -681.86212844
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58228584 eV
energy without entropy = -134.60130771 energy(sigma->0) = -134.58862646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4754902E-02 (-0.7392889E-03)
number of electron 64.0000002 magnetization
augmentation part 0.4931043 magnetization
Broyden mixing:
rms(total) = 0.13057E-01 rms(broyden)= 0.13054E-01
rms(prec ) = 0.27988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6132
3.0214 2.5396 0.9514 1.2113 1.2113 1.1788 1.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3572.87234782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16786642
PAW double counting = 6609.25630583 -6511.32350329
entropy T*S EENTRO = 0.01897467
eigenvalues EBANDS = -676.02829554
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57753094 eV
energy without entropy = -134.59650561 energy(sigma->0) = -134.58385583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4549125E-02 (-0.6287657E-03)
number of electron 64.0000002 magnetization
augmentation part 0.4923392 magnetization
Broyden mixing:
rms(total) = 0.10686E-01 rms(broyden)= 0.10680E-01
rms(prec ) = 0.17820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7274
3.8170 2.3772 2.3772 0.9682 1.1187 1.1187 1.0212 1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3577.10747812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22665508
PAW double counting = 6585.46853309 -6487.52248794
entropy T*S EENTRO = 0.01838482
eigenvalues EBANDS = -671.86915577
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58208006 eV
energy without entropy = -134.60046488 energy(sigma->0) = -134.58820834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6283549E-02 (-0.2715509E-03)
number of electron 64.0000002 magnetization
augmentation part 0.4930604 magnetization
Broyden mixing:
rms(total) = 0.57519E-02 rms(broyden)= 0.57483E-02
rms(prec ) = 0.94514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7736
4.7489 2.4338 2.4338 1.0395 1.0395 1.1960 1.1960 0.9129 0.9617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3579.53477322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.26472105
PAW double counting = 6589.24584337 -6491.29950039
entropy T*S EENTRO = 0.01876358
eigenvalues EBANDS = -669.48688680
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58836361 eV
energy without entropy = -134.60712720 energy(sigma->0) = -134.59461814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3844820E-02 (-0.1304566E-03)
number of electron 64.0000002 magnetization
augmentation part 0.4937039 magnetization
Broyden mixing:
rms(total) = 0.52745E-02 rms(broyden)= 0.52707E-02
rms(prec ) = 0.77328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7635
5.2990 2.4699 2.3546 1.1963 1.1963 0.9673 1.0965 1.0965 0.9794 0.9794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3580.07244718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.25747151
PAW double counting = 6586.76570228 -6488.81977025
entropy T*S EENTRO = 0.01890331
eigenvalues EBANDS = -668.94553691
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59220843 eV
energy without entropy = -134.61111174 energy(sigma->0) = -134.59850954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3992885E-02 (-0.4073008E-04)
number of electron 64.0000002 magnetization
augmentation part 0.4933978 magnetization
Broyden mixing:
rms(total) = 0.25093E-02 rms(broyden)= 0.25078E-02
rms(prec ) = 0.45581E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8612
6.0819 2.8988 2.1712 1.8967 1.2229 1.2229 1.0976 0.9470 0.9470 0.9935
0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3580.23428679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24557439
PAW double counting = 6590.39572167 -6492.45002587
entropy T*S EENTRO = 0.01874169
eigenvalues EBANDS = -668.77539520
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59620132 eV
energy without entropy = -134.61494300 energy(sigma->0) = -134.60244855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3254673E-02 (-0.2716295E-04)
number of electron 64.0000002 magnetization
augmentation part 0.4931722 magnetization
Broyden mixing:
rms(total) = 0.14895E-02 rms(broyden)= 0.14890E-02
rms(prec ) = 0.27577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.0879 3.2166 2.2895 2.2895 1.2010 1.2010 1.1931 1.1931 0.9535 0.9535
0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3580.39603317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23662563
PAW double counting = 6592.59053480 -6494.64578079
entropy T*S EENTRO = 0.01879262
eigenvalues EBANDS = -668.60706388
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59945599 eV
energy without entropy = -134.61824861 energy(sigma->0) = -134.60572020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1804059E-02 (-0.1641357E-04)
number of electron 64.0000002 magnetization
augmentation part 0.4929719 magnetization
Broyden mixing:
rms(total) = 0.12322E-02 rms(broyden)= 0.12319E-02
rms(prec ) = 0.19096E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
7.4253 3.5891 2.3484 2.3484 1.3676 1.3676 0.9903 0.9903 1.1602 1.1602
1.0215 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3580.52354252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23673681
PAW double counting = 6593.45337848 -6495.50920637
entropy T*S EENTRO = 0.01877517
eigenvalues EBANDS = -668.48087041
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60126005 eV
energy without entropy = -134.62003522 energy(sigma->0) = -134.60751844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8739275E-03 (-0.5472117E-05)
number of electron 64.0000002 magnetization
augmentation part 0.4930848 magnetization
Broyden mixing:
rms(total) = 0.62706E-03 rms(broyden)= 0.62653E-03
rms(prec ) = 0.10452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0643
8.1707 4.3130 2.6563 2.3528 1.5577 1.5577 0.9795 0.9795 1.1312 1.1312
1.1488 1.0500 0.9775 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3580.49517204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23339481
PAW double counting = 6591.37270070 -6493.42804044
entropy T*S EENTRO = 0.01875861
eigenvalues EBANDS = -668.50724442
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60213398 eV
energy without entropy = -134.62089258 energy(sigma->0) = -134.60838685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.4547343E-03 (-0.3785189E-05)
number of electron 64.0000002 magnetization
augmentation part 0.4931328 magnetization
Broyden mixing:
rms(total) = 0.57067E-03 rms(broyden)= 0.57042E-03
rms(prec ) = 0.74763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0979
8.3120 4.9549 2.8114 2.5635 2.0548 0.9900 0.9900 1.1657 1.1657 1.2360
1.2360 1.1370 0.9364 0.9572 0.9572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3580.52034041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23434152
PAW double counting = 6590.67135367 -6492.72663396
entropy T*S EENTRO = 0.01877594
eigenvalues EBANDS = -668.48355426
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60258871 eV
energy without entropy = -134.62136465 energy(sigma->0) = -134.60884736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1595320E-03 (-0.8238199E-06)
number of electron 64.0000002 magnetization
augmentation part 0.4931138 magnetization
Broyden mixing:
rms(total) = 0.43704E-03 rms(broyden)= 0.43687E-03
rms(prec ) = 0.52401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1388
8.5944 5.4244 3.1261 2.4595 2.2945 1.4784 1.4784 0.9761 0.9761 1.1095
1.1095 1.1438 1.1438 1.0265 0.9397 0.9397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3580.52718588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23463903
PAW double counting = 6590.38105051 -6492.43613912
entropy T*S EENTRO = 0.01879149
eigenvalues EBANDS = -668.47737307
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60274824 eV
energy without entropy = -134.62153974 energy(sigma->0) = -134.60901208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.6892549E-04 (-0.1106129E-05)
number of electron 64.0000002 magnetization
augmentation part 0.4931321 magnetization
Broyden mixing:
rms(total) = 0.44504E-03 rms(broyden)= 0.44485E-03
rms(prec ) = 0.51274E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0792
8.5786 5.7008 3.1270 2.3481 2.3481 1.8965 0.9786 0.9786 1.0543 1.0543
1.2954 1.1886 1.1886 0.9526 0.9581 0.9581 0.7410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3580.53448699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23486655
PAW double counting = 6591.16475870 -6493.21980126
entropy T*S EENTRO = 0.01877850
eigenvalues EBANDS = -668.47040146
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60281717 eV
energy without entropy = -134.62159567 energy(sigma->0) = -134.60907667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8406491E-05 (-0.2758015E-06)
number of electron 64.0000002 magnetization
augmentation part 0.4931321 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.55747736
-Hartree energ DENC = -3580.53793071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23498323
PAW double counting = 6591.35768574 -6493.41283917
entropy T*S EENTRO = 0.01877049
eigenvalues EBANDS = -668.46696396
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60282558 eV
energy without entropy = -134.62159607 energy(sigma->0) = -134.60908241
--------------------------------------------------------------------------------------------------------
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 -72.4526 2 -71.8477 3 -71.9770 4 -93.3776 5 -93.0109
6 -93.0923 7 -92.6294 8 -92.6103 9 -92.5445 10 -80.3323
11 -40.2448 12 -40.1624 13 -40.2369 14 -40.0897 15 -40.1039
16 -40.2187 17 -40.3418 18 -40.2243 19 -44.6406 20 -39.5765
21 -39.5840 22 -39.8684 23 -39.7581 24 -39.7388 25 -39.6555
26 -39.7169 27 -39.7072 28 -42.7417 29 -42.3991
E-fermi : -4.9827 XC(G=0): -1.8620 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6894 2.00000
2 -20.2085 2.00000
3 -20.1915 2.00000
4 -19.4852 2.00000
5 -13.6647 2.00000
6 -13.0681 2.00000
7 -12.6594 2.00000
8 -12.6126 2.00000
9 -12.2712 2.00000
10 -11.2794 2.00000
11 -11.0985 2.00000
12 -10.8028 2.00000
13 -9.4372 2.00000
14 -9.2557 2.00000
15 -9.1542 2.00000
16 -8.8273 2.00000
17 -8.8010 2.00000
18 -8.3358 2.00000
19 -8.2764 2.00000
20 -7.9394 2.00000
21 -7.8803 2.00000
22 -7.6822 2.00000
23 -7.4817 2.00000
24 -7.3404 2.00000
25 -7.2560 2.00000
26 -7.1681 2.00000
27 -7.0973 2.00000
28 -6.9842 2.00000
29 -6.9056 2.00000
30 -5.8932 2.00000
31 -5.3463 2.02750
32 -5.1400 1.97292
33 -0.6244 -0.00000
34 -0.3587 -0.00000
35 -0.0845 -0.00000
36 0.0959 -0.00000
37 0.2547 -0.00000
38 0.4076 0.00000
39 0.5142 0.00000
40 0.6558 0.00000
41 0.7258 0.00000
42 0.7653 0.00000
43 0.9109 0.00000
44 0.9457 0.00000
45 1.0323 0.00000
46 1.1135 0.00000
47 1.2071 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6893 2.00000
2 -20.2084 2.00000
3 -20.1915 2.00000
4 -19.4852 2.00000
5 -13.6647 2.00000
6 -13.0681 2.00000
7 -12.6593 2.00000
8 -12.6126 2.00000
9 -12.2711 2.00000
10 -11.2792 2.00000
11 -11.0982 2.00000
12 -10.8027 2.00000
13 -9.4371 2.00000
14 -9.2555 2.00000
15 -9.1541 2.00000
16 -8.8272 2.00000
17 -8.8009 2.00000
18 -8.3358 2.00000
19 -8.2763 2.00000
20 -7.9393 2.00000
21 -7.8804 2.00000
22 -7.6822 2.00000
23 -7.4815 2.00000
24 -7.3401 2.00000
25 -7.2560 2.00000
26 -7.1681 2.00000
27 -7.0972 2.00000
28 -6.9842 2.00000
29 -6.9055 2.00000
30 -5.8930 2.00000
31 -5.3460 2.02763
32 -5.1398 1.97255
33 -0.6332 -0.00000
34 -0.2818 -0.00000
35 -0.0499 -0.00000
36 0.1142 -0.00000
37 0.1850 -0.00000
38 0.4475 0.00000
39 0.5082 0.00000
40 0.6986 0.00000
41 0.7797 0.00000
42 0.8000 0.00000
43 0.8538 0.00000
44 0.9119 0.00000
45 0.9731 0.00000
46 1.0339 0.00000
47 1.1624 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6894 2.00000
2 -20.2084 2.00000
3 -20.1915 2.00000
4 -19.4852 2.00000
5 -13.6646 2.00000
6 -13.0681 2.00000
7 -12.6594 2.00000
8 -12.6126 2.00000
9 -12.2711 2.00000
10 -11.2792 2.00000
11 -11.0983 2.00000
12 -10.8028 2.00000
13 -9.4371 2.00000
14 -9.2556 2.00000
15 -9.1542 2.00000
16 -8.8272 2.00000
17 -8.8009 2.00000
18 -8.3357 2.00000
19 -8.2763 2.00000
20 -7.9393 2.00000
21 -7.8802 2.00000
22 -7.6822 2.00000
23 -7.4816 2.00000
24 -7.3403 2.00000
25 -7.2560 2.00000
26 -7.1681 2.00000
27 -7.0974 2.00000
28 -6.9841 2.00000
29 -6.9056 2.00000
30 -5.8927 2.00000
31 -5.3458 2.02769
32 -5.1397 1.97213
33 -0.6331 -0.00000
34 -0.3531 -0.00000
35 0.0020 -0.00000
36 0.1224 -0.00000
37 0.2690 -0.00000
38 0.3943 0.00000
39 0.5197 0.00000
40 0.5885 0.00000
41 0.6831 0.00000
42 0.7574 0.00000
43 0.8576 0.00000
44 1.0320 0.00000
45 1.0381 0.00000
46 1.1193 0.00000
47 1.1594 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6893 2.00000
2 -20.2084 2.00000
3 -20.1915 2.00000
4 -19.4851 2.00000
5 -13.6646 2.00000
6 -13.0681 2.00000
7 -12.6592 2.00000
8 -12.6126 2.00000
9 -12.2710 2.00000
10 -11.2791 2.00000
11 -11.0981 2.00000
12 -10.8026 2.00000
13 -9.4371 2.00000
14 -9.2554 2.00000
15 -9.1541 2.00000
16 -8.8271 2.00000
17 -8.8008 2.00000
18 -8.3357 2.00000
19 -8.2761 2.00000
20 -7.9393 2.00000
21 -7.8804 2.00000
22 -7.6822 2.00000
23 -7.4815 2.00000
24 -7.3401 2.00000
25 -7.2559 2.00000
26 -7.1681 2.00000
27 -7.0974 2.00000
28 -6.9841 2.00000
29 -6.9056 2.00000
30 -5.8927 2.00000
31 -5.3456 2.02775
32 -5.1396 1.97184
33 -0.6403 -0.00000
34 -0.2909 -0.00000
35 0.0272 -0.00000
36 0.1656 -0.00000
37 0.2369 -0.00000
38 0.4319 0.00000
39 0.5200 0.00000
40 0.5854 0.00000
41 0.7275 0.00000
42 0.8090 0.00000
43 0.8779 0.00000
44 0.9359 0.00000
45 0.9956 0.00000
46 1.0272 0.00000
47 1.0756 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
13.802 16.571 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.571 19.897 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.152 -0.002 -0.001 -9.879 -0.004 -0.002
-0.000 -0.000 -0.002 -7.103 -0.008 -0.004 -9.802 -0.013
-0.000 -0.000 -0.001 -0.008 -7.152 -0.002 -0.013 -9.879
0.000 0.001 -9.879 -0.004 -0.002 -12.989 -0.006 -0.002
0.000 0.000 -0.004 -9.802 -0.013 -0.006 -12.870 -0.021
-0.000 -0.000 -0.002 -0.013 -9.879 -0.002 -0.021 -12.988
total augmentation occupancy for first ion, spin component: 1
7.508 -3.434 -0.015 0.001 0.019 0.003 -0.002 -0.007
-3.434 1.647 0.024 0.003 -0.012 -0.003 0.001 0.004
-0.015 0.024 2.360 0.014 0.023 -0.432 -0.009 -0.006
0.001 0.003 0.014 2.059 0.055 -0.009 -0.243 -0.033
0.019 -0.012 0.023 0.055 2.350 -0.006 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002
-0.002 0.001 -0.009 -0.243 -0.033 0.003 0.033 0.010
-0.007 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2181.56852 -166.57552 -174.43745 186.05080 -68.21367 27.14910
Hartree 2514.99770 544.67151 520.86887 99.24339 -52.95325 19.13370
E(xc) -230.21347 -230.89297 -230.84401 0.15384 -0.01775 0.11588
Local -5336.63319 -1032.61005 -999.72748 -281.49113 121.53649 -41.30119
n-local 108.90823 106.63773 104.38017 1.47015 0.62795 0.37683
augment -20.34595 -20.05156 -20.91061 0.06111 0.22502 -0.27612
Kinetic 773.09108 790.18623 792.04336 -5.48706 -1.20576 -5.21680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1577931 -3.1653378 -3.1578511 0.0010905 -0.0009763 -0.0185933
in kB -2.3422892 -2.3478854 -2.3423321 0.0008089 -0.0007242 -0.0137915
external PRESSURE = -2.3441689 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
-----------------------------------------------------------------------------------------------
0.637E+02 0.247E+02 -.188E+02 -.638E+02 -.234E+02 0.191E+02 0.829E-01 -.125E+01 -.274E+00 -.266E-03 0.703E-03 0.108E-03
-.596E+02 -.998E+01 -.285E+02 0.588E+02 0.104E+02 0.272E+02 0.799E+00 -.444E+00 0.129E+01 0.474E-03 0.195E-03 0.262E-03
0.163E+02 0.457E+02 0.686E+02 -.105E+02 -.452E+02 -.620E+02 -.582E+01 -.544E+00 -.662E+01 -.322E-03 -.782E-03 -.246E-03
0.343E+02 -.953E+02 -.102E+03 -.350E+02 0.964E+02 0.105E+03 0.702E+00 -.111E+01 -.255E+01 -.255E-02 -.121E-02 0.100E-02
0.124E+03 -.308E+01 0.197E+02 -.126E+03 0.351E+01 -.201E+02 0.247E+01 -.433E+00 0.380E+00 0.126E-02 0.898E-04 0.279E-03
-.785E+01 0.141E+03 -.142E+02 0.841E+01 -.143E+03 0.144E+02 -.561E+00 0.213E+01 -.236E+00 -.744E-03 0.118E-02 0.607E-04
-.763E+02 0.139E+01 0.121E+03 0.759E+02 -.182E+01 -.123E+03 0.370E+00 0.423E+00 0.222E+01 0.249E-03 0.968E-05 0.766E-03
-.111E+03 -.604E+02 -.332E+02 0.112E+03 0.611E+02 0.333E+02 -.181E+01 -.655E+00 -.917E-01 -.450E-03 -.303E-03 -.235E-04
0.260E+02 0.478E+02 -.128E+03 -.266E+02 -.485E+02 0.130E+03 0.553E+00 0.626E+00 -.236E+01 0.657E-03 0.305E-03 -.312E-03
-.591E+02 -.119E+03 0.812E+02 0.927E+02 0.114E+03 -.678E+02 -.337E+02 0.530E+01 -.134E+02 -.269E-02 0.497E-03 -.122E-02
0.235E+02 -.464E+02 -.140E+02 -.254E+02 0.490E+02 0.143E+02 0.183E+01 -.253E+01 -.349E+00 -.122E-03 -.104E-03 0.364E-04
-.143E+02 -.804E+01 -.477E+02 0.162E+02 0.756E+01 0.503E+02 -.192E+01 0.477E+00 -.252E+01 -.188E-03 -.162E-04 0.117E-03
0.233E+02 -.360E+02 0.379E+01 -.241E+02 0.390E+02 -.387E+01 0.785E+00 -.300E+01 0.634E-01 0.426E-04 0.367E-05 0.257E-04
0.268E+02 0.173E+02 -.261E+02 -.284E+02 -.187E+02 0.284E+02 0.161E+01 0.142E+01 -.223E+01 0.194E-04 0.330E-04 0.238E-04
0.214E+02 0.155E+02 0.367E+02 -.222E+02 -.168E+02 -.393E+02 0.771E+00 0.130E+01 0.267E+01 0.974E-05 0.222E-04 0.448E-04
-.129E+02 0.297E+02 0.287E+02 0.148E+02 -.302E+02 -.310E+02 -.190E+01 0.520E+00 0.233E+01 -.601E-04 -.285E-04 -.479E-04
0.243E+02 0.411E+02 0.535E+00 -.266E+02 -.431E+02 -.717E+00 0.232E+01 0.203E+01 0.187E+00 -.138E-04 0.501E-04 0.214E-04
-.119E+02 0.249E+02 -.369E+02 0.134E+02 -.253E+02 0.395E+02 -.155E+01 0.452E+00 -.265E+01 -.649E-04 -.271E-04 0.829E-04
0.291E+02 -.399E+02 0.978E+02 -.318E+02 0.421E+02 -.105E+03 0.271E+01 -.220E+01 0.752E+01 -.687E-03 0.370E-03 -.122E-02
-.157E+02 -.344E+02 0.360E+02 0.165E+02 0.369E+02 -.376E+02 -.754E+00 -.252E+01 0.157E+01 0.961E-04 0.922E-04 -.666E-04
-.244E+02 0.354E+02 0.314E+02 0.257E+02 -.378E+02 -.328E+02 -.128E+01 0.243E+01 0.135E+01 0.825E-04 -.644E-04 -.548E-04
-.267E+02 -.155E+02 0.276E+02 0.280E+02 0.161E+02 -.303E+02 -.138E+01 -.575E+00 0.265E+01 0.107E-03 0.188E-04 -.538E-04
-.286E+02 0.162E+02 -.244E+02 0.304E+02 -.181E+02 0.261E+02 -.179E+01 0.185E+01 -.164E+01 0.956E-04 -.230E-04 0.478E-04
-.890E+01 -.395E+02 -.222E+02 0.863E+01 0.421E+02 0.237E+02 0.263E+00 -.263E+01 -.152E+01 0.500E-04 0.419E-04 0.920E-04
0.225E+02 -.161E+02 -.292E+02 -.251E+02 0.177E+02 0.297E+02 0.257E+01 -.161E+01 -.446E+00 -.153E-04 0.629E-04 0.119E-03
-.156E+02 0.343E+01 -.450E+02 0.173E+02 -.320E+01 0.475E+02 -.168E+01 -.237E+00 -.250E+01 0.597E-04 0.236E-04 0.103E-03
0.495E+01 0.450E+02 -.148E+02 -.570E+01 -.479E+02 0.144E+02 0.754E+00 0.294E+01 0.364E+00 -.513E-05 -.790E-04 0.741E-04
0.255E+02 0.737E+02 0.413E+02 -.282E+02 -.799E+02 -.440E+02 0.271E+01 0.615E+01 0.272E+01 0.827E-04 0.164E-03 0.641E-04
0.346E+02 -.421E+02 0.559E+01 -.397E+02 0.471E+02 -.473E+01 0.513E+01 -.502E+01 -.856E+00 0.393E-03 -.390E-03 -.914E-04
-----------------------------------------------------------------------------------------------
0.277E+02 -.328E+01 0.149E+02 -.782E-13 0.924E-13 -.888E-14 -.277E+02 0.328E+01 -.150E+02 -.450E-02 0.829E-03 -.877E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.29039 5.54444 6.24455 0.012007 0.006910 -0.001661
11.22027 5.88740 6.60299 -0.001183 -0.002165 -0.000591
8.94176 5.37612 5.00601 -0.007952 -0.006625 -0.001316
5.31967 6.92262 6.49127 -0.002493 0.006905 0.006201
2.56334 5.67236 5.95351 -0.002370 -0.000898 -0.002072
4.96778 3.92353 6.30369 -0.000428 -0.003315 0.003219
10.62780 5.67738 4.96795 0.000814 -0.004363 -0.005363
12.76678 6.62257 6.92876 0.002290 0.001763 0.000097
10.25245 5.28080 7.92791 -0.002590 -0.002014 0.003666
6.41476 7.16274 5.25365 0.004695 0.001759 0.008789
4.44443 8.11778 6.64843 -0.012232 0.004062 0.010897
6.21049 6.69361 7.65855 0.000520 -0.004392 0.003983
2.20104 7.11852 5.92038 -0.000310 0.005843 -0.008443
1.79690 4.98529 7.03429 -0.011345 0.000531 0.003208
2.19947 5.03897 4.65028 -0.001180 -0.004469 -0.008674
5.90005 3.67483 5.16274 -0.001216 0.000777 -0.003973
3.82925 2.96235 6.21009 -0.005563 -0.007392 0.004867
5.71143 3.70972 7.57931 0.008225 0.002793 0.002984
6.07034 7.41889 4.38293 -0.010323 0.009203 -0.008913
11.00143 6.91171 4.21139 0.006464 0.008014 -0.003574
11.24564 4.48441 4.31257 0.009741 -0.006582 -0.004004
13.43816 6.89536 5.62071 0.001776 0.004950 -0.005830
13.64286 5.71598 7.73217 0.003183 -0.004016 -0.000702
12.63555 7.91097 7.67669 -0.001582 0.004472 0.004803
9.00258 6.06666 8.14882 -0.005008 0.002613 -0.002627
11.10007 5.41076 9.15594 0.003966 0.000853 0.005449
9.88852 3.84328 7.75014 0.000953 -0.005824 -0.000529
8.56317 4.51751 4.61892 0.007107 -0.009215 0.000149
8.22014 6.08907 5.12240 0.004035 -0.000177 -0.000040
-----------------------------------------------------------------------------------
total drift: -0.012740 0.005155 -0.012642
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.6028255761 eV
energy without entropy= -134.6215960668 energy(sigma->0) = -134.60908241
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.195 0.006 3.169
2 0.969 2.198 0.006 3.174
3 0.957 2.251 0.013 3.221
4 0.681 0.970 0.260 1.911
5 0.693 0.988 0.166 1.848
6 0.693 0.993 0.164 1.849
7 0.679 0.983 0.241 1.903
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.245 2.944 0.010 4.200
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
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 0.156 0.004 0.000 0.161
--------------------------------------------------
tot 11.15 15.53 1.21 27.88
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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): 142.766
User time (sec): 141.635
System time (sec): 1.132
Elapsed time (sec): 142.899
Maximum memory used (kb): 1200652.
Average memory used (kb): N/A
Minor page faults: 155659
Major page faults: 0
Voluntary context switches: 1884