./neb0_image04_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 0.274 0.471 0.521- 4 1.74 5 1.76 6 1.76
2 0.759 0.482 0.549- 8 1.74 9 1.75 7 1.75
3 0.607 0.440 0.416- 28 1.01 29 1.02 7 1.72
4 0.343 0.586 0.542- 12 1.48 11 1.49 10 1.67 1 1.74
5 0.159 0.482 0.497- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.319 0.336 0.526- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.719 0.465 0.413- 21 1.49 20 1.50 3 1.72 2 1.75
8 0.862 0.544 0.576- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.695 0.432 0.660- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.416 0.605 0.439- 19 0.97 4 1.67
11 0.284 0.685 0.555- 4 1.49
12 0.402 0.567 0.639- 4 1.48
13 0.135 0.602 0.494- 5 1.49
14 0.108 0.424 0.587- 5 1.49
15 0.135 0.429 0.389- 5 1.49
16 0.381 0.315 0.431- 6 1.49
17 0.243 0.256 0.519- 6 1.49
18 0.369 0.318 0.633- 6 1.49
19 0.393 0.627 0.367- 10 0.97
20 0.745 0.568 0.350- 7 1.50
21 0.760 0.365 0.358- 7 1.49
22 0.907 0.566 0.467- 8 1.50
23 0.921 0.468 0.643- 8 1.50
24 0.853 0.651 0.639- 8 1.50
25 0.611 0.497 0.678- 9 1.49
26 0.751 0.443 0.762- 9 1.50
27 0.670 0.312 0.645- 9 1.49
28 0.582 0.368 0.384- 3 1.01
29 0.559 0.500 0.426- 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)
0.274217010 0.471089640 0.521443550
0.759043150 0.482406530 0.549238410
0.606924490 0.440006110 0.416165380
0.343124080 0.585826740 0.541701870
0.159086060 0.481596340 0.497212870
0.319217840 0.335934420 0.526303540
0.719485640 0.464977170 0.413005720
0.862216590 0.543564860 0.576413490
0.694635530 0.431786440 0.659765310
0.416438180 0.604675950 0.438705360
0.284432920 0.685191600 0.555085630
0.401994260 0.566642600 0.639320910
0.134747230 0.602084580 0.494418040
0.107865760 0.424323550 0.587237000
0.134651420 0.428807590 0.388623620
0.381409670 0.315117700 0.431292490
0.243304800 0.255753040 0.518618240
0.368761100 0.318035230 0.632625150
0.393009190 0.626848010 0.366557160
0.744566760 0.567782370 0.349863170
0.760481460 0.365393670 0.358462560
0.907048100 0.566275280 0.467405650
0.920583580 0.467958920 0.643388610
0.853482920 0.650994440 0.638714410
0.611285610 0.497309080 0.677984840
0.751245940 0.442633920 0.762048710
0.670458620 0.311933500 0.644811880
0.581621740 0.368474770 0.383961300
0.559094320 0.499544280 0.426045690
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)
0.27421701 0.47108964 0.52144355
0.75904315 0.48240653 0.54923841
0.60692449 0.44000611 0.41616538
0.34312408 0.58582674 0.54170187
0.15908606 0.48159634 0.49721287
0.31921784 0.33593442 0.52630354
0.71948564 0.46497717 0.41300572
0.86221659 0.54356486 0.57641349
0.69463553 0.43178644 0.65976531
0.41643818 0.60467595 0.43870536
0.28443292 0.68519160 0.55508563
0.40199426 0.56664260 0.63932091
0.13474723 0.60208458 0.49441804
0.10786576 0.42432355 0.58723700
0.13465142 0.42880759 0.38862362
0.38140967 0.31511770 0.43129249
0.24330480 0.25575304 0.51861824
0.36876110 0.31803523 0.63262515
0.39300919 0.62684801 0.36655716
0.74456676 0.56778237 0.34986317
0.76048146 0.36539367 0.35846256
0.90704810 0.56627528 0.46740565
0.92058358 0.46795892 0.64338861
0.85348292 0.65099444 0.63871441
0.61128561 0.49730908 0.67798484
0.75124594 0.44263392 0.76204871
0.67045862 0.31193350 0.64481188
0.58162174 0.36847477 0.38396130
0.55909432 0.49954428 0.42604569
position of ions in cartesian coordinates (Angst):
4.11325515 5.65307568 6.25732260
11.38564725 5.78887836 6.59086092
9.10386735 5.28007332 4.99398456
5.14686120 7.02992088 6.50042244
2.38629090 5.77915608 5.96655444
4.78826760 4.03121304 6.31564248
10.79228460 5.57972604 4.95606864
12.93324885 6.52277832 6.91696188
10.41953295 5.18143728 7.91718372
6.24657270 7.25611140 5.26446432
4.26649380 8.22229920 6.66102756
6.02991390 6.79971120 7.67185092
2.02120845 7.22501496 5.93301648
1.61798640 5.09188260 7.04684400
2.01977130 5.14569108 4.66348344
5.72114505 3.78141240 5.17550988
3.64957200 3.06903648 6.22341888
5.53141650 3.81642276 7.59150180
5.89513785 7.52217612 4.39868592
11.16850140 6.81338844 4.19835804
11.40722190 4.38472404 4.30155072
13.60572150 6.79530336 5.60886780
13.80875370 5.61550704 7.72066332
12.80224380 7.81193328 7.66457292
9.16928415 5.96770896 8.13581808
11.26868910 5.31160704 9.14458452
10.05687930 3.74320200 7.73774256
8.72432610 4.42169724 4.60753560
8.38641480 5.99453136 5.11254828
--------------------------------------------------------------------------------------------------------
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 411359. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3192. 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 2439
Maximum index for augmentation-charges 4334 (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) : 0.4039874E+03 (-0.1591338E+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 = 1763.47586246
-Hartree energ DENC = -3277.23779520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49762514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00600191
eigenvalues EBANDS = -342.40770326
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.98736879 eV
energy without entropy = 403.99337070 energy(sigma->0) = 403.98936942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4173873E+03 (-0.3984299E+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 = 1763.47586246
-Hartree energ DENC = -3277.23779520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49762514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00290969
eigenvalues EBANDS = -759.80395337
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.39996973 eV
energy without entropy = -13.40287942 energy(sigma->0) = -13.40093962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1271643E+03 (-0.1265124E+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 = 1763.47586246
-Hartree energ DENC = -3277.23779520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49762514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01303085
eigenvalues EBANDS = -886.97838705
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.56428225 eV
energy without entropy = -140.57731310 energy(sigma->0) = -140.56862587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8437186E+01 (-0.8419693E+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 = 1763.47586246
-Hartree energ DENC = -3277.23779520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49762514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01908194
eigenvalues EBANDS = -895.42162398
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.00146808 eV
energy without entropy = -149.02055002 energy(sigma->0) = -149.00782873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2285562E+00 (-0.2284453E+00)
number of electron 64.0000004 magnetization
augmentation part 1.0292665 magnetization
Broyden mixing:
rms(total) = 0.24781E+01 rms(broyden)= 0.24769E+01
rms(prec ) = 0.27923E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3277.23779520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.49762514
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01946152
eigenvalues EBANDS = -895.65055975
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.23002427 eV
energy without entropy = -149.24948580 energy(sigma->0) = -149.23651145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1239628E+02 (-0.3760412E+01)
number of electron 64.0000009 magnetization
augmentation part 0.5826012 magnetization
Broyden mixing:
rms(total) = 0.13083E+01 rms(broyden)= 0.13080E+01
rms(prec ) = 0.14005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3390.89128177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.35173350
PAW double counting = 3164.47970408 -3065.77991937
entropy T*S EENTRO = 0.02707764
eigenvalues EBANDS = -776.14291591
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.83374794 eV
energy without entropy = -136.86082558 energy(sigma->0) = -136.84277382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1453845E+01 (-0.4691857E+00)
number of electron 64.0000010 magnetization
augmentation part 0.4620871 magnetization
Broyden mixing:
rms(total) = 0.60133E+00 rms(broyden)= 0.60113E+00
rms(prec ) = 0.66368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3268
1.2446 1.4089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3434.76543668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.09314844
PAW double counting = 5293.79592194 -5195.57420060
entropy T*S EENTRO = 0.02327070
eigenvalues EBANDS = -734.07446068
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.37990299 eV
energy without entropy = -135.40317368 energy(sigma->0) = -135.38765989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6309192E+00 (-0.9276349E-01)
number of electron 64.0000009 magnetization
augmentation part 0.4922936 magnetization
Broyden mixing:
rms(total) = 0.20921E+00 rms(broyden)= 0.20919E+00
rms(prec ) = 0.24965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4837
2.2236 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3455.59507890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.96858997
PAW double counting = 6194.20559619 -6096.18580758
entropy T*S EENTRO = 0.01977351
eigenvalues EBANDS = -714.28391084
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.74898376 eV
energy without entropy = -134.76875727 energy(sigma->0) = -134.75557493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1545203E+00 (-0.2887638E-01)
number of electron 64.0000009 magnetization
augmentation part 0.4981907 magnetization
Broyden mixing:
rms(total) = 0.59758E-01 rms(broyden)= 0.59711E-01
rms(prec ) = 0.95359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
2.2097 1.1574 1.1574 0.9748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3476.88613190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.45526917
PAW double counting = 6652.46394629 -6554.57967990
entropy T*S EENTRO = 0.01777194
eigenvalues EBANDS = -694.18749298
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59446348 eV
energy without entropy = -134.61223542 energy(sigma->0) = -134.60038746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1989749E-01 (-0.4948608E-02)
number of electron 64.0000009 magnetization
augmentation part 0.4921922 magnetization
Broyden mixing:
rms(total) = 0.40170E-01 rms(broyden)= 0.40151E-01
rms(prec ) = 0.68382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4543
1.9867 1.9867 0.9563 1.1710 1.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3483.98318201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.73397879
PAW double counting = 6651.87954810 -6553.98895413
entropy T*S EENTRO = 0.01695736
eigenvalues EBANDS = -687.35476799
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57456599 eV
energy without entropy = -134.59152335 energy(sigma->0) = -134.58021844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) : 0.9114390E-02 (-0.9553175E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4914543 magnetization
Broyden mixing:
rms(total) = 0.17243E-01 rms(broyden)= 0.17239E-01
rms(prec ) = 0.43081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.4935 2.4935 1.0158 1.0158 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3489.39173500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.87731928
PAW double counting = 6613.24231108 -6515.31840279
entropy T*S EENTRO = 0.01833031
eigenvalues EBANDS = -682.11512837
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56545160 eV
energy without entropy = -134.58378190 energy(sigma->0) = -134.57156170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.5542870E-02 (-0.8211978E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4914092 magnetization
Broyden mixing:
rms(total) = 0.12798E-01 rms(broyden)= 0.12795E-01
rms(prec ) = 0.27611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6258
3.0236 2.5912 0.9487 1.2306 1.2306 1.1779 1.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3496.11740278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.09023696
PAW double counting = 6599.84041393 -6501.89856174
entropy T*S EENTRO = 0.01833792
eigenvalues EBANDS = -675.61478691
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55990873 eV
energy without entropy = -134.57824665 energy(sigma->0) = -134.56602137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4757675E-02 (-0.6513323E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4909021 magnetization
Broyden mixing:
rms(total) = 0.10611E-01 rms(broyden)= 0.10608E-01
rms(prec ) = 0.17285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6781
3.6315 2.3761 2.1878 1.1091 1.1091 0.9480 1.0318 1.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3500.32613310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13894561
PAW double counting = 6570.39496063 -6472.43909336
entropy T*S EENTRO = 0.01716630
eigenvalues EBANDS = -671.47236638
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56466640 eV
energy without entropy = -134.58183270 energy(sigma->0) = -134.57038850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5722590E-02 (-0.2093686E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4916847 magnetization
Broyden mixing:
rms(total) = 0.61925E-02 rms(broyden)= 0.61898E-02
rms(prec ) = 0.10173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8149
4.8109 2.6274 2.2324 1.2567 1.2567 0.9738 0.9738 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3502.32978713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17406564
PAW double counting = 6578.27911479 -6480.32447834
entropy T*S EENTRO = 0.01756334
eigenvalues EBANDS = -669.50872120
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57038899 eV
energy without entropy = -134.58795233 energy(sigma->0) = -134.57624344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5120272E-02 (-0.1810193E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4919001 magnetization
Broyden mixing:
rms(total) = 0.49173E-02 rms(broyden)= 0.49134E-02
rms(prec ) = 0.72027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8095
5.5832 2.5707 2.2941 1.2176 1.2176 1.1816 0.9661 0.9661 1.0490 1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.28810745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17191327
PAW double counting = 6576.83582499 -6478.88193293
entropy T*S EENTRO = 0.01821745
eigenvalues EBANDS = -668.55327849
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57550926 eV
energy without entropy = -134.59372671 energy(sigma->0) = -134.58158174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2922166E-02 (-0.3302031E-04)
number of electron 64.0000009 magnetization
augmentation part 0.4917999 magnetization
Broyden mixing:
rms(total) = 0.31113E-02 rms(broyden)= 0.31105E-02
rms(prec ) = 0.48909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8956
6.2470 2.8473 2.3468 1.8494 1.2694 1.2694 1.0821 1.0821 1.0656 0.8961
0.8961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.40902009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16423350
PAW double counting = 6580.71690981 -6482.76278663
entropy T*S EENTRO = 0.01791828
eigenvalues EBANDS = -668.42754020
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57843143 eV
energy without entropy = -134.59634971 energy(sigma->0) = -134.58440419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3813771E-02 (-0.5155560E-04)
number of electron 64.0000009 magnetization
augmentation part 0.4918071 magnetization
Broyden mixing:
rms(total) = 0.16932E-02 rms(broyden)= 0.16924E-02
rms(prec ) = 0.27195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.0670 3.4032 2.4298 2.2694 1.0431 1.0431 1.1791 1.1791 1.1097 0.9373
0.9978 0.9978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.52085814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15297938
PAW double counting = 6584.19639233 -6486.24256879
entropy T*S EENTRO = 0.01778988
eigenvalues EBANDS = -668.30783375
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58224520 eV
energy without entropy = -134.60003508 energy(sigma->0) = -134.58817516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1415618E-02 (-0.1261634E-04)
number of electron 64.0000009 magnetization
augmentation part 0.4914943 magnetization
Broyden mixing:
rms(total) = 0.17298E-02 rms(broyden)= 0.17293E-02
rms(prec ) = 0.22941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
7.5745 3.5260 2.3586 2.3586 1.1055 1.1055 1.2156 1.2156 1.2421 1.2421
0.9252 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.63549936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15309861
PAW double counting = 6584.79390590 -6486.84109302
entropy T*S EENTRO = 0.01782471
eigenvalues EBANDS = -668.19375155
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58366082 eV
energy without entropy = -134.60148553 energy(sigma->0) = -134.58960239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.6856614E-03 (-0.7550005E-05)
number of electron 64.0000009 magnetization
augmentation part 0.4913493 magnetization
Broyden mixing:
rms(total) = 0.10088E-02 rms(broyden)= 0.10081E-02
rms(prec ) = 0.13883E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9583
7.7701 3.7504 2.4194 2.4194 1.0858 1.0858 1.3495 1.3495 1.2295 1.2295
0.9245 0.9245 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.64920194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15197897
PAW double counting = 6582.49450375 -6484.54173874
entropy T*S EENTRO = 0.01793759
eigenvalues EBANDS = -668.17968001
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58434648 eV
energy without entropy = -134.60228407 energy(sigma->0) = -134.59032568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3881743E-03 (-0.2628952E-05)
number of electron 64.0000009 magnetization
augmentation part 0.4914894 magnetization
Broyden mixing:
rms(total) = 0.76104E-03 rms(broyden)= 0.76076E-03
rms(prec ) = 0.98659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0489
8.2100 4.6363 2.7656 2.4810 2.1167 1.0698 1.0698 1.2286 1.2286 1.0668
1.0668 1.0292 0.8912 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.63562263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15102819
PAW double counting = 6581.43114517 -6483.47797262
entropy T*S EENTRO = 0.01792984
eigenvalues EBANDS = -668.19309649
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58473465 eV
energy without entropy = -134.60266449 energy(sigma->0) = -134.59071126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 361
total energy-change (2. order) :-0.2421263E-03 (-0.1655485E-05)
number of electron 64.0000009 magnetization
augmentation part 0.4915831 magnetization
Broyden mixing:
rms(total) = 0.59921E-03 rms(broyden)= 0.59907E-03
rms(prec ) = 0.71722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0477
8.5009 4.9859 2.8783 2.4379 2.0492 1.1288 1.1288 1.2462 1.2462 1.0951
1.0951 1.0354 0.9328 0.9539 1.0243 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.64058362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15143755
PAW double counting = 6580.85952315 -6482.90609053
entropy T*S EENTRO = 0.01791735
eigenvalues EBANDS = -668.18903457
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58497678 eV
energy without entropy = -134.60289413 energy(sigma->0) = -134.59094923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6589710E-04 (-0.6791465E-06)
number of electron 64.0000009 magnetization
augmentation part 0.4915794 magnetization
Broyden mixing:
rms(total) = 0.18998E-03 rms(broyden)= 0.18978E-03
rms(prec ) = 0.26843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0753
8.6240 5.5708 2.9658 2.4673 1.9900 1.9900 1.0972 1.0972 1.0725 1.0725
1.1762 1.1762 1.2526 0.9651 0.9651 0.8986 0.8986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.64685017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15161408
PAW double counting = 6581.37514971 -6483.42171501
entropy T*S EENTRO = 0.01786748
eigenvalues EBANDS = -668.18296265
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58504268 eV
energy without entropy = -134.60291016 energy(sigma->0) = -134.59099850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5029634E-04 (-0.6544737E-06)
number of electron 64.0000009 magnetization
augmentation part 0.4915241 magnetization
Broyden mixing:
rms(total) = 0.35635E-03 rms(broyden)= 0.35620E-03
rms(prec ) = 0.40493E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0905
8.8590 5.9002 3.2183 2.5693 2.1708 2.1708 1.1524 1.1524 1.0847 1.0847
1.2145 1.2145 1.0239 1.0239 1.0273 0.9527 0.9527 0.8565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.65507553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15184994
PAW double counting = 6581.74470357 -6483.79132336
entropy T*S EENTRO = 0.01785897
eigenvalues EBANDS = -668.17496047
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58509297 eV
energy without entropy = -134.60295195 energy(sigma->0) = -134.59104596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1726485E-04 (-0.1649982E-06)
number of electron 64.0000009 magnetization
augmentation part 0.4915245 magnetization
Broyden mixing:
rms(total) = 0.23277E-03 rms(broyden)= 0.23274E-03
rms(prec ) = 0.26489E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1010
8.9245 6.2569 3.5123 2.6510 2.3623 1.6133 1.6133 1.1120 1.1120 1.3281
1.3281 1.1700 1.1700 1.0740 1.0740 0.9379 0.9379 0.8876 0.8545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.65294146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15163181
PAW double counting = 6581.66677142 -6483.71336721
entropy T*S EENTRO = 0.01787293
eigenvalues EBANDS = -668.17693163
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58511024 eV
energy without entropy = -134.60298317 energy(sigma->0) = -134.59106788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7329834E-05 (-0.2642227E-06)
number of electron 64.0000009 magnetization
augmentation part 0.4915245 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1763.47586246
-Hartree energ DENC = -3503.64890482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15139386
PAW double counting = 6581.52441990 -6483.57101347
entropy T*S EENTRO = 0.01789648
eigenvalues EBANDS = -668.18076343
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58511757 eV
energy without entropy = -134.60301405 energy(sigma->0) = -134.59108306
--------------------------------------------------------------------------------------------------------
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 -72.4063 2 -71.8979 3 -72.1011 4 -93.3193 5 -92.9722
6 -93.0569 7 -92.6987 8 -92.6488 9 -92.5806 10 -80.2118
11 -40.1981 12 -40.1249 13 -40.1986 14 -40.0482 15 -40.0661
16 -40.1794 17 -40.3096 18 -40.1954 19 -44.5257 20 -39.6226
21 -39.6473 22 -39.9094 23 -39.7889 24 -39.7723 25 -39.6867
26 -39.7512 27 -39.7362 28 -42.8306 29 -42.6079
E-fermi : -5.0374 XC(G=0): -1.8700 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5637 2.00000
2 -20.2839 2.00000
3 -20.1587 2.00000
4 -19.5465 2.00000
5 -13.5676 2.00000
6 -13.0259 2.00000
7 -12.7110 2.00000
8 -12.6503 2.00000
9 -12.2013 2.00000
10 -11.3118 2.00000
11 -11.1518 2.00000
12 -10.7830 2.00000
13 -9.3798 2.00000
14 -9.2802 2.00000
15 -9.1072 2.00000
16 -8.8599 2.00000
17 -8.7641 2.00000
18 -8.3704 2.00000
19 -8.2302 2.00000
20 -7.9815 2.00000
21 -7.8333 2.00000
22 -7.6533 2.00000
23 -7.4406 2.00000
24 -7.2861 2.00000
25 -7.2652 2.00000
26 -7.2152 2.00000
27 -7.1364 2.00000
28 -6.9456 2.00000
29 -6.9326 2.00000
30 -5.8447 2.00000
31 -5.4126 2.02337
32 -5.1963 1.97705
33 -0.6060 -0.00000
34 -0.3360 -0.00000
35 -0.0724 -0.00000
36 0.0745 -0.00000
37 0.2147 -0.00000
38 0.4181 0.00000
39 0.5073 0.00000
40 0.6772 0.00000
41 0.7099 0.00000
42 0.7802 0.00000
43 0.8920 0.00000
44 0.9216 0.00000
45 1.0387 0.00000
46 1.1230 0.00000
47 1.2005 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5636 2.00000
2 -20.2838 2.00000
3 -20.1587 2.00000
4 -19.5465 2.00000
5 -13.5675 2.00000
6 -13.0259 2.00000
7 -12.7109 2.00000
8 -12.6503 2.00000
9 -12.2012 2.00000
10 -11.3116 2.00000
11 -11.1515 2.00000
12 -10.7828 2.00000
13 -9.3797 2.00000
14 -9.2801 2.00000
15 -9.1071 2.00000
16 -8.8599 2.00000
17 -8.7639 2.00000
18 -8.3703 2.00000
19 -8.2302 2.00000
20 -7.9814 2.00000
21 -7.8335 2.00000
22 -7.6533 2.00000
23 -7.4403 2.00000
24 -7.2860 2.00000
25 -7.2650 2.00000
26 -7.2152 2.00000
27 -7.1363 2.00000
28 -6.9455 2.00000
29 -6.9326 2.00000
30 -5.8445 2.00000
31 -5.4123 2.02348
32 -5.1961 1.97663
33 -0.6137 -0.00000
34 -0.2548 -0.00000
35 -0.0497 -0.00000
36 0.1076 -0.00000
37 0.1538 -0.00000
38 0.4498 0.00000
39 0.4944 0.00000
40 0.6973 0.00000
41 0.7720 0.00000
42 0.8000 0.00000
43 0.8711 0.00000
44 0.9040 0.00000
45 0.9727 0.00000
46 1.0239 0.00000
47 1.1362 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5637 2.00000
2 -20.2838 2.00000
3 -20.1587 2.00000
4 -19.5465 2.00000
5 -13.5674 2.00000
6 -13.0259 2.00000
7 -12.7110 2.00000
8 -12.6503 2.00000
9 -12.2012 2.00000
10 -11.3117 2.00000
11 -11.1516 2.00000
12 -10.7829 2.00000
13 -9.3797 2.00000
14 -9.2802 2.00000
15 -9.1071 2.00000
16 -8.8598 2.00000
17 -8.7639 2.00000
18 -8.3703 2.00000
19 -8.2302 2.00000
20 -7.9814 2.00000
21 -7.8332 2.00000
22 -7.6533 2.00000
23 -7.4405 2.00000
24 -7.2861 2.00000
25 -7.2651 2.00000
26 -7.2153 2.00000
27 -7.1365 2.00000
28 -6.9456 2.00000
29 -6.9325 2.00000
30 -5.8443 2.00000
31 -5.4121 2.02356
32 -5.1960 1.97635
33 -0.6144 -0.00000
34 -0.3258 -0.00000
35 0.0014 -0.00000
36 0.1091 -0.00000
37 0.2352 -0.00000
38 0.3790 0.00000
39 0.5339 0.00000
40 0.5840 0.00000
41 0.7005 0.00000
42 0.7425 0.00000
43 0.8596 0.00000
44 1.0180 0.00000
45 1.0279 0.00000
46 1.1304 0.00000
47 1.1580 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5636 2.00000
2 -20.2838 2.00000
3 -20.1587 2.00000
4 -19.5465 2.00000
5 -13.5674 2.00000
6 -13.0258 2.00000
7 -12.7108 2.00000
8 -12.6503 2.00000
9 -12.2011 2.00000
10 -11.3115 2.00000
11 -11.1514 2.00000
12 -10.7827 2.00000
13 -9.3796 2.00000
14 -9.2800 2.00000
15 -9.1071 2.00000
16 -8.8597 2.00000
17 -8.7639 2.00000
18 -8.3702 2.00000
19 -8.2300 2.00000
20 -7.9814 2.00000
21 -7.8334 2.00000
22 -7.6533 2.00000
23 -7.4403 2.00000
24 -7.2859 2.00000
25 -7.2650 2.00000
26 -7.2152 2.00000
27 -7.1365 2.00000
28 -6.9456 2.00000
29 -6.9325 2.00000
30 -5.8443 2.00000
31 -5.4120 2.02360
32 -5.1958 1.97596
33 -0.6206 -0.00000
34 -0.2598 -0.00000
35 0.0113 -0.00000
36 0.1671 -0.00000
37 0.2074 -0.00000
38 0.4249 0.00000
39 0.5059 0.00000
40 0.5966 0.00000
41 0.7244 0.00000
42 0.8102 0.00000
43 0.8714 0.00000
44 0.9376 0.00000
45 1.0068 0.00000
46 1.0201 0.00000
47 1.0705 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
13.796 16.564 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.564 19.889 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.147 -0.002 -0.001 -9.870 -0.004 -0.002
-0.000 -0.000 -0.002 -7.098 -0.008 -0.004 -9.794 -0.013
-0.000 -0.000 -0.001 -0.008 -7.147 -0.002 -0.013 -9.870
0.000 0.001 -9.870 -0.004 -0.002 -12.975 -0.006 -0.002
0.000 0.000 -0.004 -9.794 -0.013 -0.006 -12.856 -0.021
-0.000 -0.000 -0.002 -0.013 -9.870 -0.002 -0.021 -12.975
total augmentation occupancy for first ion, spin component: 1
7.506 -3.432 -0.019 -0.001 0.017 0.004 -0.001 -0.006
-3.432 1.646 0.028 0.005 -0.011 -0.003 0.001 0.004
-0.019 0.028 2.359 0.014 0.023 -0.432 -0.008 -0.006
-0.001 0.005 0.014 2.058 0.055 -0.009 -0.243 -0.033
0.017 -0.011 0.023 0.055 2.350 -0.006 -0.033 -0.430
0.004 -0.003 -0.432 -0.009 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2174.99853 -202.20650 -209.31808 188.63407 -66.51976 19.89341
Hartree 2513.59093 507.40147 482.67326 99.01876 -51.51098 11.70986
E(xc) -230.17295 -230.81784 -230.75702 0.18835 -0.02185 0.12073
Local -5328.52587 -959.37443 -927.04557 -284.12254 118.39836 -26.48907
n-local 108.88763 106.62660 104.38643 1.34065 0.67384 0.31918
augment -20.35031 -20.07331 -20.89929 0.08336 0.22607 -0.27335
Kinetic 772.53237 789.61576 792.23559 -4.97909 -1.26202 -5.22696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5703887 -3.3589618 -3.2554038 0.1635660 -0.0163415 0.0538023
in kB -2.6483314 -2.4915057 -2.4146917 0.1213249 -0.0121213 0.0399078
external PRESSURE = -2.5181763 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
-----------------------------------------------------------------------------------------------
0.540E+02 0.230E+02 -.183E+02 -.540E+02 -.216E+02 0.186E+02 0.216E-01 -.139E+01 -.314E+00 -.169E-03 0.383E-04 0.354E-04
-.501E+02 -.937E+01 -.276E+02 0.493E+02 0.986E+01 0.263E+02 0.796E+00 -.484E+00 0.123E+01 0.192E-03 0.510E-04 0.106E-03
0.338E+02 0.407E+02 0.647E+02 -.275E+02 -.406E+02 -.582E+02 -.635E+01 -.424E-01 -.655E+01 0.183E-03 -.323E-04 -.136E-03
0.251E+02 -.949E+02 -.100E+03 -.257E+02 0.959E+02 0.103E+03 0.635E+00 -.107E+01 -.249E+01 -.480E-03 0.134E-03 0.460E-03
0.115E+03 -.380E+01 0.205E+02 -.118E+03 0.423E+01 -.208E+02 0.249E+01 -.425E+00 0.365E+00 -.219E-03 0.442E-04 -.158E-04
-.138E+02 0.138E+03 -.135E+02 0.144E+02 -.140E+03 0.138E+02 -.584E+00 0.211E+01 -.227E+00 -.322E-04 -.241E-03 0.466E-04
-.676E+02 0.146E+01 0.120E+03 0.674E+02 -.183E+01 -.122E+03 0.190E+00 0.389E+00 0.221E+01 -.145E-03 -.262E-04 -.101E-02
-.103E+03 -.601E+02 -.336E+02 0.104E+03 0.608E+02 0.338E+02 -.185E+01 -.648E+00 -.124E+00 0.929E-03 0.372E-03 0.188E-03
0.326E+02 0.480E+02 -.126E+03 -.332E+02 -.486E+02 0.128E+03 0.571E+00 0.623E+00 -.233E+01 -.380E-03 -.347E-03 0.814E-03
-.819E+02 -.106E+03 0.802E+02 0.116E+03 0.100E+03 -.671E+02 -.346E+02 0.623E+01 -.131E+02 -.767E-03 0.215E-03 -.319E-03
0.220E+02 -.461E+02 -.138E+02 -.238E+02 0.487E+02 0.142E+02 0.184E+01 -.251E+01 -.357E+00 -.379E-04 -.207E-05 0.184E-04
-.167E+02 -.771E+01 -.469E+02 0.186E+02 0.723E+01 0.495E+02 -.190E+01 0.479E+00 -.252E+01 -.541E-04 0.188E-04 0.328E-04
0.214E+02 -.366E+02 0.400E+01 -.222E+02 0.396E+02 -.407E+01 0.788E+00 -.299E+01 0.657E-01 0.252E-05 -.591E-05 0.292E-05
0.242E+02 0.175E+02 -.262E+02 -.258E+02 -.189E+02 0.284E+02 0.161E+01 0.141E+01 -.223E+01 0.585E-05 0.122E-04 -.139E-04
0.197E+02 0.154E+02 0.371E+02 -.204E+02 -.167E+02 -.397E+02 0.776E+00 0.129E+01 0.267E+01 -.117E-04 0.139E-04 0.376E-04
-.144E+02 0.282E+02 0.285E+02 0.163E+02 -.287E+02 -.308E+02 -.190E+01 0.518E+00 0.234E+01 -.366E-04 -.250E-04 0.150E-04
0.231E+02 0.409E+02 0.558E+00 -.254E+02 -.430E+02 -.737E+00 0.232E+01 0.202E+01 0.183E+00 0.159E-04 0.888E-05 0.147E-04
-.131E+02 0.240E+02 -.365E+02 0.146E+02 -.244E+02 0.392E+02 -.154E+01 0.453E+00 -.265E+01 -.319E-04 -.362E-04 0.502E-06
0.271E+02 -.395E+02 0.965E+02 -.298E+02 0.418E+02 -.104E+03 0.275E+01 -.227E+01 0.745E+01 -.226E-03 0.141E-03 -.415E-03
-.141E+02 -.341E+02 0.358E+02 0.148E+02 0.366E+02 -.374E+02 -.761E+00 -.251E+01 0.157E+01 0.272E-04 -.376E-04 -.376E-04
-.228E+02 0.354E+02 0.313E+02 0.241E+02 -.378E+02 -.326E+02 -.128E+01 0.244E+01 0.135E+01 0.964E-05 0.543E-04 -.282E-04
-.242E+02 -.156E+02 0.279E+02 0.256E+02 0.162E+02 -.305E+02 -.138E+01 -.576E+00 0.265E+01 0.208E-04 -.762E-06 0.198E-04
-.264E+02 0.166E+02 -.251E+02 0.282E+02 -.185E+02 0.267E+02 -.179E+01 0.185E+01 -.164E+01 0.703E-05 0.330E-04 -.110E-04
-.742E+01 -.396E+02 -.223E+02 0.716E+01 0.422E+02 0.238E+02 0.262E+00 -.263E+01 -.152E+01 0.362E-04 -.401E-04 0.520E-05
0.244E+02 -.158E+02 -.278E+02 -.270E+02 0.174E+02 0.282E+02 0.257E+01 -.161E+01 -.442E+00 0.446E-04 -.215E-04 0.345E-04
-.145E+02 0.354E+01 -.447E+02 0.161E+02 -.330E+01 0.472E+02 -.168E+01 -.237E+00 -.250E+01 -.142E-04 -.353E-05 -.122E-05
0.651E+01 0.446E+02 -.142E+02 -.725E+01 -.476E+02 0.138E+02 0.751E+00 0.294E+01 0.365E+00 0.132E-04 0.447E-04 0.376E-04
0.282E+02 0.726E+02 0.400E+02 -.309E+02 -.787E+02 -.427E+02 0.271E+01 0.616E+01 0.272E+01 0.759E-05 -.222E-04 -.292E-04
0.418E+02 -.448E+02 0.406E+01 -.469E+02 0.499E+02 -.318E+01 0.512E+01 -.506E+01 -.878E+00 0.427E-04 -.114E-04 -.241E-04
-----------------------------------------------------------------------------------------------
0.294E+02 -.445E+01 0.147E+02 -.426E-13 0.853E-13 -.844E-13 -.294E+02 0.447E+01 -.147E+02 -.107E-02 0.328E-03 -.169E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.11326 5.65308 6.25732 -0.004600 -0.015864 -0.003220
11.38565 5.78888 6.59086 -0.008459 0.001256 -0.016458
9.10387 5.28007 4.99398 -0.047771 0.029355 0.005283
5.14686 7.02992 6.50042 0.020475 -0.001697 -0.046698
2.38629 5.77916 5.96655 0.010685 0.004767 0.005012
4.78827 4.03121 6.31564 -0.004982 0.009240 -0.008082
10.79228 5.57973 4.95607 0.014224 0.020451 -0.004787
12.93325 6.52278 6.91696 0.004761 0.001221 0.012947
10.41953 5.18144 7.91718 -0.006555 -0.012370 0.014374
6.24657 7.25611 5.26446 -0.013139 -0.016608 0.024361
4.26649 8.22230 6.66103 0.011113 0.006514 -0.004831
6.02991 6.79971 7.67185 0.022200 -0.006703 0.028497
2.02121 7.22501 5.93302 0.002143 0.002823 -0.006721
1.61799 5.09188 7.04684 0.002702 0.004269 -0.002887
2.01977 5.14569 4.66348 0.003929 -0.002838 -0.004415
5.72115 3.78141 5.17551 0.001079 -0.001630 -0.003009
3.64957 3.06904 6.22342 -0.000245 0.000944 0.004349
5.53142 3.81642 7.59150 0.010113 0.001155 0.006600
5.89514 7.52218 4.39869 0.021846 -0.009609 0.007739
11.16850 6.81339 4.19836 -0.005110 -0.007989 0.004961
11.40722 4.38472 4.30155 -0.009819 -0.007705 -0.002183
13.60572 6.79530 5.60887 -0.002241 0.001488 -0.002817
13.80875 5.61551 7.72066 -0.011399 0.001529 -0.005708
12.80224 7.81193 7.66457 -0.003594 -0.003699 -0.001397
9.16928 5.96771 8.13582 -0.003842 -0.001205 -0.001648
11.26869 5.31161 9.14458 -0.004292 0.001367 -0.003192
10.05688 3.74320 7.73774 0.002704 0.004890 0.001497
8.72433 4.42170 4.60754 -0.014433 0.005384 0.001662
8.38641 5.99453 5.11255 0.012506 -0.008737 0.000770
-----------------------------------------------------------------------------------
total drift: 0.015835 0.018882 -0.014648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5851175667 eV
energy without entropy= -134.6030140492 energy(sigma->0) = -134.59108306
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.956 2.251 0.013 3.220
4 0.681 0.969 0.261 1.911
5 0.693 0.988 0.167 1.847
6 0.693 0.993 0.164 1.849
7 0.678 0.982 0.240 1.901
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.246 2.939 0.010 4.196
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 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 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411359. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3192. 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): 150.776
User time (sec): 149.164
System time (sec): 1.612
Elapsed time (sec): 151.125
Maximum memory used (kb): 1205900.
Average memory used (kb): N/A
Minor page faults: 162500
Major page faults: 0
Voluntary context switches: 3993