./iterations/neb0_image02_iter2_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 21:35:51
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 0.262 0.480 0.522- 4 1.74 5 1.76 6 1.76
2 0.770 0.474 0.548- 8 1.74 9 1.75 7 1.75
3 0.618 0.432 0.415- 28 1.02 29 1.02 7 1.71
4 0.331 0.595 0.543- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.147 0.490 0.498- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.307 0.344 0.527- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.731 0.457 0.412- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.873 0.535 0.575- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.706 0.424 0.659- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.404 0.614 0.440- 19 0.97 4 1.67
11 0.273 0.694 0.556- 4 1.49
12 0.390 0.575 0.640- 4 1.49
13 0.123 0.611 0.496- 5 1.49
14 0.096 0.433 0.588- 5 1.49
15 0.123 0.438 0.390- 5 1.49
16 0.370 0.324 0.432- 6 1.49
17 0.231 0.264 0.519- 6 1.49
18 0.357 0.327 0.634- 6 1.49
19 0.381 0.636 0.367- 10 0.97
20 0.756 0.560 0.349- 7 1.50
21 0.772 0.357 0.357- 7 1.50
22 0.918 0.558 0.466- 8 1.50
23 0.932 0.460 0.642- 8 1.50
24 0.864 0.643 0.638- 8 1.50
25 0.622 0.489 0.677- 9 1.49
26 0.762 0.435 0.761- 9 1.50
27 0.681 0.304 0.644- 9 1.49
28 0.593 0.360 0.383- 3 1.02
29 0.570 0.491 0.425- 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)
0.262420020 0.479633660 0.522357880
0.770129510 0.474202610 0.548279600
0.618117220 0.431699080 0.415243090
0.331085150 0.594516810 0.542956040
0.147238560 0.490182080 0.498323140
0.307421010 0.344450420 0.527421680
0.730611570 0.456794020 0.411966210
0.873281760 0.535437070 0.575470680
0.705624110 0.423662370 0.658775810
0.404076950 0.614166740 0.439776680
0.272601710 0.694105730 0.555970280
0.390348780 0.575379990 0.640433130
0.122992120 0.610746940 0.495644810
0.096084270 0.432908750 0.588487690
0.122898810 0.437560460 0.389593280
0.369657690 0.323933460 0.432376970
0.231414480 0.264348820 0.519436030
0.357033060 0.326732050 0.633817070
0.381019270 0.635725510 0.367278020
0.755507720 0.559746060 0.348866910
0.771762590 0.357178510 0.357489930
0.918015290 0.558132750 0.466373600
0.931714230 0.459883740 0.642494950
0.864494370 0.642936340 0.637717300
0.622271200 0.489219040 0.677121400
0.762233810 0.434547520 0.761109830
0.681328740 0.303827630 0.643756740
0.592959930 0.360135520 0.382900330
0.570090040 0.491174660 0.424981500
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)
0.26242002 0.47963366 0.52235788
0.77012951 0.47420261 0.54827960
0.61811722 0.43169908 0.41524309
0.33108515 0.59451681 0.54295604
0.14723856 0.49018208 0.49832314
0.30742101 0.34445042 0.52742168
0.73061157 0.45679402 0.41196621
0.87328176 0.53543707 0.57547068
0.70562411 0.42366237 0.65877581
0.40407695 0.61416674 0.43977668
0.27260171 0.69410573 0.55597028
0.39034878 0.57537999 0.64043313
0.12299212 0.61074694 0.49564481
0.09608427 0.43290875 0.58848769
0.12289881 0.43756046 0.38959328
0.36965769 0.32393346 0.43237697
0.23141448 0.26434882 0.51943603
0.35703306 0.32673205 0.63381707
0.38101927 0.63572551 0.36727802
0.75550772 0.55974606 0.34886691
0.77176259 0.35717851 0.35748993
0.91801529 0.55813275 0.46637360
0.93171423 0.45988374 0.64249495
0.86449437 0.64293634 0.63771730
0.62227120 0.48921904 0.67712140
0.76223381 0.43454752 0.76110983
0.68132874 0.30382763 0.64375674
0.59295993 0.36013552 0.38290033
0.57009004 0.49117466 0.42498150
position of ions in cartesian coordinates (Angst):
3.93630030 5.75560392 6.26829456
11.55194265 5.69043132 6.57935520
9.27175830 5.18038896 4.98291708
4.96627725 7.13420172 6.51547248
2.20857840 5.88218496 5.97987768
4.61131515 4.13340504 6.32906016
10.95917355 5.48152824 4.94359452
13.09922640 6.42524484 6.90564816
10.58436165 5.08394844 7.90530972
6.06115425 7.37000088 5.27732016
4.08902565 8.32926876 6.67164336
5.85523170 6.90455988 7.68519756
1.84488180 7.32896328 5.94773772
1.44126405 5.19490500 7.06185228
1.84348215 5.25072552 4.67511936
5.54486535 3.88720152 5.18852364
3.47121720 3.17218584 6.23323236
5.35549590 3.92078460 7.60580484
5.71528905 7.62870612 4.40733624
11.33261580 6.71695272 4.18640292
11.57643885 4.28614212 4.28987916
13.77022935 6.69759300 5.59648320
13.97571345 5.51860488 7.70993940
12.96741555 7.71523608 7.65260760
9.33406800 5.87062848 8.12545680
11.43350715 5.21457024 9.13331796
10.21993110 3.64593156 7.72508088
8.89439895 4.32162624 4.59480396
8.55135060 5.89409592 5.09977800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2427
Maximum index for augmentation-charges 4331 (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) : 0.4036723E+03 (-0.1591748E+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 = 1708.83709453
-Hartree energ DENC = -3222.83087665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48227066
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00576330
eigenvalues EBANDS = -342.47579177
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.67231502 eV
energy without entropy = 403.67807832 energy(sigma->0) = 403.67423612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.4166849E+03 (-0.3981796E+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 = 1708.83709453
-Hartree energ DENC = -3222.83087665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48227066
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00587093
eigenvalues EBANDS = -759.17232861
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.01258760 eV
energy without entropy = -13.01845853 energy(sigma->0) = -13.01454458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 513
total energy-change (2. order) :-0.1263876E+03 (-0.1256617E+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 = 1708.83709453
-Hartree energ DENC = -3222.83087665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48227066
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01543820
eigenvalues EBANDS = -885.56951726
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.40020898 eV
energy without entropy = -139.41564717 energy(sigma->0) = -139.40535504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9525719E+01 (-0.9500225E+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 = 1708.83709453
-Hartree energ DENC = -3222.83087665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48227066
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01829221
eigenvalues EBANDS = -895.09809051
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.92592821 eV
energy without entropy = -148.94422042 energy(sigma->0) = -148.93202561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2769720E+00 (-0.2768428E+00)
number of electron 64.0000042 magnetization
augmentation part 1.0298031 magnetization
Broyden mixing:
rms(total) = 0.24770E+01 rms(broyden)= 0.24758E+01
rms(prec ) = 0.27915E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3222.83087665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48227066
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01868112
eigenvalues EBANDS = -895.37545139
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.20290019 eV
energy without entropy = -149.22158130 energy(sigma->0) = -149.20912722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1243146E+02 (-0.3763702E+01)
number of electron 64.0000041 magnetization
augmentation part 0.5847161 magnetization
Broyden mixing:
rms(total) = 0.13089E+01 rms(broyden)= 0.13087E+01
rms(prec ) = 0.14011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
1.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3336.70647001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.33847958
PAW double counting = 3163.00352281 -3064.30354030
entropy T*S EENTRO = 0.02712946
eigenvalues EBANDS = -775.61364767
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.77144017 eV
energy without entropy = -136.79856963 energy(sigma->0) = -136.78048332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1438933E+01 (-0.4833936E+00)
number of electron 64.0000042 magnetization
augmentation part 0.4609431 magnetization
Broyden mixing:
rms(total) = 0.60143E+00 rms(broyden)= 0.60122E+00
rms(prec ) = 0.66359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
1.2829 1.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3380.92664088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.08949161
PAW double counting = 5299.56626664 -5201.34671219
entropy T*S EENTRO = 0.02378693
eigenvalues EBANDS = -733.22178564
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.33250758 eV
energy without entropy = -135.35629451 energy(sigma->0) = -135.34043655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6269587E+00 (-0.9083769E-01)
number of electron 64.0000041 magnetization
augmentation part 0.4915570 magnetization
Broyden mixing:
rms(total) = 0.21038E+00 rms(broyden)= 0.21036E+00
rms(prec ) = 0.25065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.2295 1.1170 1.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3401.32664877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.92990310
PAW double counting = 6183.86536416 -6085.84077712
entropy T*S EENTRO = 0.01989584
eigenvalues EBANDS = -713.83637205
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.70554888 eV
energy without entropy = -134.72544472 energy(sigma->0) = -134.71218082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1558553E+00 (-0.2960611E-01)
number of electron 64.0000041 magnetization
augmentation part 0.4975501 magnetization
Broyden mixing:
rms(total) = 0.59686E-01 rms(broyden)= 0.59639E-01
rms(prec ) = 0.94692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
2.2092 1.1605 1.1605 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3422.87248511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.43805112
PAW double counting = 6645.29244623 -6547.40454531
entropy T*S EENTRO = 0.01705047
eigenvalues EBANDS = -693.50329690
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54969354 eV
energy without entropy = -134.56674401 energy(sigma->0) = -134.55537703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1936041E-01 (-0.5152743E-02)
number of electron 64.0000041 magnetization
augmentation part 0.4914635 magnetization
Broyden mixing:
rms(total) = 0.39629E-01 rms(broyden)= 0.39611E-01
rms(prec ) = 0.67195E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
2.0096 2.0096 0.9583 1.1762 1.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3430.04265137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.71710712
PAW double counting = 6641.15167237 -6543.25633154
entropy T*S EENTRO = 0.01550500
eigenvalues EBANDS = -686.59872066
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53033313 eV
energy without entropy = -134.54583813 energy(sigma->0) = -134.53550146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8172783E-02 (-0.9161871E-03)
number of electron 64.0000041 magnetization
augmentation part 0.4908269 magnetization
Broyden mixing:
rms(total) = 0.17918E-01 rms(broyden)= 0.17915E-01
rms(prec ) = 0.42730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
2.4432 2.4432 1.0352 1.0352 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3435.31372242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.85863821
PAW double counting = 6603.00280155 -6505.07451956
entropy T*S EENTRO = 0.01629813
eigenvalues EBANDS = -681.49474223
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52216035 eV
energy without entropy = -134.53845848 energy(sigma->0) = -134.52759306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4455201E-02 (-0.7963697E-03)
number of electron 64.0000041 magnetization
augmentation part 0.4907649 magnetization
Broyden mixing:
rms(total) = 0.12360E-01 rms(broyden)= 0.12358E-01
rms(prec ) = 0.27468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5976
2.9840 2.5335 0.9205 1.1832 1.1832 1.1894 1.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3441.71766711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.06421500
PAW double counting = 6589.73911190 -6491.79514132
entropy T*S EENTRO = 0.01658025
eigenvalues EBANDS = -675.30788983
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51770515 eV
energy without entropy = -134.53428540 energy(sigma->0) = -134.52323190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.3400910E-02 (-0.3306673E-03)
number of electron 64.0000041 magnetization
augmentation part 0.4906750 magnetization
Broyden mixing:
rms(total) = 0.89374E-02 rms(broyden)= 0.89361E-02
rms(prec ) = 0.17326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7628
4.0572 2.3497 2.3497 1.1258 1.1258 0.9489 1.0725 1.0725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3445.33287322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.11063049
PAW double counting = 6564.32282835 -6466.36528631
entropy T*S EENTRO = 0.01581772
eigenvalues EBANDS = -671.75530905
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52110606 eV
energy without entropy = -134.53692377 energy(sigma->0) = -134.52637863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7191441E-02 (-0.2579003E-03)
number of electron 64.0000041 magnetization
augmentation part 0.4911274 magnetization
Broyden mixing:
rms(total) = 0.54350E-02 rms(broyden)= 0.54332E-02
rms(prec ) = 0.89585E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8273
4.8272 2.6785 2.2662 1.1432 1.1432 1.2280 1.2280 0.9658 0.9658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3448.37639994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15509810
PAW double counting = 6568.36716229 -6470.40831017
entropy T*S EENTRO = 0.01555916
eigenvalues EBANDS = -668.76449290
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52829750 eV
energy without entropy = -134.54385665 energy(sigma->0) = -134.53348388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.5484189E-02 (-0.1121659E-03)
number of electron 64.0000041 magnetization
augmentation part 0.4917952 magnetization
Broyden mixing:
rms(total) = 0.45501E-02 rms(broyden)= 0.45488E-02
rms(prec ) = 0.65262E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8438
5.6278 2.6529 2.2983 1.5524 1.1231 1.1231 1.0929 0.9595 1.0042 1.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3448.94759729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14263567
PAW double counting = 6566.58505700 -6468.62709249
entropy T*S EENTRO = 0.01623587
eigenvalues EBANDS = -668.18610641
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53378169 eV
energy without entropy = -134.55001756 energy(sigma->0) = -134.53919364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3564773E-02 (-0.3642059E-04)
number of electron 64.0000041 magnetization
augmentation part 0.4914821 magnetization
Broyden mixing:
rms(total) = 0.35938E-02 rms(broyden)= 0.35931E-02
rms(prec ) = 0.49547E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9436
6.5238 2.9994 2.3046 2.0995 1.2438 1.2438 1.0865 1.0865 0.9862 0.9025
0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3449.24217525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14004556
PAW double counting = 6572.21391508 -6474.25741356
entropy T*S EENTRO = 0.01624760
eigenvalues EBANDS = -667.89105184
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53734646 eV
energy without entropy = -134.55359405 energy(sigma->0) = -134.54276232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2424811E-02 (-0.3356271E-04)
number of electron 64.0000041 magnetization
augmentation part 0.4913294 magnetization
Broyden mixing:
rms(total) = 0.12120E-02 rms(broyden)= 0.12113E-02
rms(prec ) = 0.22643E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0123
7.2044 3.4978 2.3653 2.3653 1.2342 1.2342 1.1009 1.1009 1.2263 0.9347
0.9347 0.9493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3449.28246435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13189279
PAW double counting = 6575.44007164 -6477.48370560
entropy T*S EENTRO = 0.01593334
eigenvalues EBANDS = -667.84458504
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.53977127 eV
energy without entropy = -134.55570461 energy(sigma->0) = -134.54508238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1448108E-02 (-0.1663114E-04)
number of electron 64.0000041 magnetization
augmentation part 0.4911103 magnetization
Broyden mixing:
rms(total) = 0.19331E-02 rms(broyden)= 0.19323E-02
rms(prec ) = 0.23958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0087
7.6497 3.5824 2.3502 2.3502 1.1448 1.1448 1.3347 1.3347 1.2041 1.2041
0.9472 0.9472 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3449.37252088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13155375
PAW double counting = 6575.55305024 -6477.59708327
entropy T*S EENTRO = 0.01592644
eigenvalues EBANDS = -667.75523162
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54121938 eV
energy without entropy = -134.55714581 energy(sigma->0) = -134.54652819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5512015E-03 (-0.4505215E-05)
number of electron 64.0000041 magnetization
augmentation part 0.4911816 magnetization
Broyden mixing:
rms(total) = 0.54846E-03 rms(broyden)= 0.54815E-03
rms(prec ) = 0.93880E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1061
8.2579 4.2924 2.7717 2.4333 1.9984 1.1520 1.1520 1.2028 1.2028 0.9290
1.0179 1.0179 1.0291 1.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3449.36684886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13013571
PAW double counting = 6573.51086134 -6475.55469281
entropy T*S EENTRO = 0.01602021
eigenvalues EBANDS = -667.76033213
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54177058 eV
energy without entropy = -134.55779079 energy(sigma->0) = -134.54711065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4794269E-03 (-0.4308964E-05)
number of electron 64.0000041 magnetization
augmentation part 0.4912386 magnetization
Broyden mixing:
rms(total) = 0.62986E-03 rms(broyden)= 0.62959E-03
rms(prec ) = 0.73905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0651
8.3511 4.6155 2.8851 2.5425 2.0999 1.1245 1.1245 1.2030 1.2030 1.0930
1.0930 0.9617 0.9617 0.8981 0.8203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3449.36601521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.12982114
PAW double counting = 6572.65359319 -6474.69719320
entropy T*S EENTRO = 0.01604354
eigenvalues EBANDS = -667.76158544
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54225001 eV
energy without entropy = -134.55829355 energy(sigma->0) = -134.54759785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.7012600E-04 (-0.2323743E-06)
number of electron 64.0000041 magnetization
augmentation part 0.4912668 magnetization
Broyden mixing:
rms(total) = 0.52678E-03 rms(broyden)= 0.52674E-03
rms(prec ) = 0.60876E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1148
8.5444 5.2594 2.7193 2.5378 2.0280 2.0280 1.1725 1.1725 1.1954 1.1954
1.2327 0.9809 0.9809 0.9055 0.9417 0.9417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3449.36375310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.12962917
PAW double counting = 6572.49144112 -6474.53486052
entropy T*S EENTRO = 0.01604074
eigenvalues EBANDS = -667.76390350
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54232013 eV
energy without entropy = -134.55836087 energy(sigma->0) = -134.54766704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.7225160E-04 (-0.5455738E-06)
number of electron 64.0000041 magnetization
augmentation part 0.4912659 magnetization
Broyden mixing:
rms(total) = 0.19082E-03 rms(broyden)= 0.19075E-03
rms(prec ) = 0.23766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1463
8.7647 5.8934 3.2730 2.5175 2.1674 1.6766 1.5379 1.1623 1.1623 1.1580
1.1580 1.0844 1.0844 0.9429 0.9773 0.9632 0.9632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3449.36379603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.12964718
PAW double counting = 6573.24657591 -6475.28998879
entropy T*S EENTRO = 0.01600205
eigenvalues EBANDS = -667.76391866
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54239238 eV
energy without entropy = -134.55839444 energy(sigma->0) = -134.54772640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2587312E-04 (-0.2900455E-06)
number of electron 64.0000041 magnetization
augmentation part 0.4912390 magnetization
Broyden mixing:
rms(total) = 0.18253E-03 rms(broyden)= 0.18245E-03
rms(prec ) = 0.20949E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1157
8.9160 5.9991 3.3388 2.3262 2.3262 1.6897 1.6897 1.2159 1.2159 1.2015
1.2015 1.2346 1.0015 1.0015 0.9997 0.9997 0.8623 0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3449.37704723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13015770
PAW double counting = 6573.19769143 -6475.24118178
entropy T*S EENTRO = 0.01599119
eigenvalues EBANDS = -667.75111553
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54241826 eV
energy without entropy = -134.55840945 energy(sigma->0) = -134.54774865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.7526700E-05 (-0.8444531E-07)
number of electron 64.0000041 magnetization
augmentation part 0.4912390 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1708.83709453
-Hartree energ DENC = -3449.37823246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.13012883
PAW double counting = 6573.20014486 -6475.24371965
entropy T*S EENTRO = 0.01600220
eigenvalues EBANDS = -667.74983554
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54242578 eV
energy without entropy = -134.55842799 energy(sigma->0) = -134.54775985
--------------------------------------------------------------------------------------------------------
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 -72.3670 2 -71.9226 3 -72.1936 4 -93.2686 5 -92.9418
6 -93.0362 7 -92.7468 8 -92.6747 9 -92.6039 10 -80.0950
11 -40.1448 12 -40.0906 13 -40.1721 14 -40.0220 15 -40.0419
16 -40.1486 17 -40.2903 18 -40.1812 19 -44.4302 20 -39.6517
21 -39.6900 22 -39.9520 23 -39.8048 24 -39.7953 25 -39.7081
26 -39.7686 27 -39.7535 28 -42.9018 29 -42.7402
E-fermi : -5.0672 XC(G=0): -1.8707 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4461 2.00000
2 -20.3560 2.00000
3 -20.1187 2.00000
4 -19.5826 2.00000
5 -13.5098 2.00000
6 -13.0011 2.00000
7 -12.7502 2.00000
8 -12.6763 2.00000
9 -12.1545 2.00000
10 -11.3681 2.00000
11 -11.2000 2.00000
12 -10.7285 2.00000
13 -9.3814 2.00000
14 -9.2801 2.00000
15 -9.0656 2.00000
16 -8.8815 2.00000
17 -8.6964 2.00000
18 -8.4052 2.00000
19 -8.1699 2.00000
20 -8.0223 2.00000
21 -7.8007 2.00000
22 -7.6461 2.00000
23 -7.4208 2.00000
24 -7.2971 2.00000
25 -7.2536 2.00000
26 -7.2109 2.00000
27 -7.1374 2.00000
28 -6.9648 2.00000
29 -6.8457 2.00000
30 -5.8045 2.00000
31 -5.4708 2.01509
32 -5.2293 1.98532
33 -0.5838 -0.00000
34 -0.3163 -0.00000
35 -0.0588 -0.00000
36 0.0571 -0.00000
37 0.1719 -0.00000
38 0.4244 0.00000
39 0.5043 0.00000
40 0.6810 0.00000
41 0.7041 0.00000
42 0.7889 0.00000
43 0.8768 0.00000
44 0.9180 0.00000
45 1.0462 0.00000
46 1.1381 0.00000
47 1.1962 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4460 2.00000
2 -20.3560 2.00000
3 -20.1187 2.00000
4 -19.5826 2.00000
5 -13.5097 2.00000
6 -13.0011 2.00000
7 -12.7501 2.00000
8 -12.6763 2.00000
9 -12.1543 2.00000
10 -11.3678 2.00000
11 -11.1998 2.00000
12 -10.7283 2.00000
13 -9.3813 2.00000
14 -9.2800 2.00000
15 -9.0656 2.00000
16 -8.8814 2.00000
17 -8.6963 2.00000
18 -8.4051 2.00000
19 -8.1698 2.00000
20 -8.0223 2.00000
21 -7.8008 2.00000
22 -7.6461 2.00000
23 -7.4206 2.00000
24 -7.2970 2.00000
25 -7.2536 2.00000
26 -7.2107 2.00000
27 -7.1372 2.00000
28 -6.9646 2.00000
29 -6.8457 2.00000
30 -5.8043 2.00000
31 -5.4705 2.01517
32 -5.2291 1.98485
33 -0.5899 -0.00000
34 -0.2340 -0.00000
35 -0.0459 -0.00000
36 0.0957 -0.00000
37 0.1293 -0.00000
38 0.4517 0.00000
39 0.4817 0.00000
40 0.6836 0.00000
41 0.7584 0.00000
42 0.7971 0.00000
43 0.8864 0.00000
44 0.9077 0.00000
45 0.9742 0.00000
46 1.0223 0.00000
47 1.1206 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4460 2.00000
2 -20.3560 2.00000
3 -20.1187 2.00000
4 -19.5826 2.00000
5 -13.5096 2.00000
6 -13.0011 2.00000
7 -12.7502 2.00000
8 -12.6762 2.00000
9 -12.1544 2.00000
10 -11.3679 2.00000
11 -11.1999 2.00000
12 -10.7284 2.00000
13 -9.3813 2.00000
14 -9.2800 2.00000
15 -9.0656 2.00000
16 -8.8813 2.00000
17 -8.6963 2.00000
18 -8.4052 2.00000
19 -8.1698 2.00000
20 -8.0223 2.00000
21 -7.8006 2.00000
22 -7.6461 2.00000
23 -7.4207 2.00000
24 -7.2971 2.00000
25 -7.2537 2.00000
26 -7.2110 2.00000
27 -7.1374 2.00000
28 -6.9648 2.00000
29 -6.8456 2.00000
30 -5.8040 2.00000
31 -5.4702 2.01524
32 -5.2291 1.98475
33 -0.5912 -0.00000
34 -0.3020 -0.00000
35 0.0035 -0.00000
36 0.0981 -0.00000
37 0.1925 -0.00000
38 0.3672 0.00000
39 0.5370 0.00000
40 0.5890 0.00000
41 0.7187 0.00000
42 0.7239 0.00000
43 0.8700 0.00000
44 0.9968 0.00000
45 1.0245 0.00000
46 1.1436 0.00000
47 1.1654 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4459 2.00000
2 -20.3560 2.00000
3 -20.1186 2.00000
4 -19.5825 2.00000
5 -13.5096 2.00000
6 -13.0010 2.00000
7 -12.7500 2.00000
8 -12.6762 2.00000
9 -12.1543 2.00000
10 -11.3677 2.00000
11 -11.1997 2.00000
12 -10.7282 2.00000
13 -9.3813 2.00000
14 -9.2799 2.00000
15 -9.0655 2.00000
16 -8.8813 2.00000
17 -8.6962 2.00000
18 -8.4051 2.00000
19 -8.1697 2.00000
20 -8.0222 2.00000
21 -7.8008 2.00000
22 -7.6462 2.00000
23 -7.4206 2.00000
24 -7.2969 2.00000
25 -7.2536 2.00000
26 -7.2109 2.00000
27 -7.1373 2.00000
28 -6.9647 2.00000
29 -6.8456 2.00000
30 -5.8041 2.00000
31 -5.4701 2.01526
32 -5.2289 1.98432
33 -0.5962 -0.00000
34 -0.2342 -0.00000
35 0.0039 -0.00000
36 0.1319 -0.00000
37 0.2064 -0.00000
38 0.4165 0.00000
39 0.4991 0.00000
40 0.6037 0.00000
41 0.7077 0.00000
42 0.8189 0.00000
43 0.8595 0.00000
44 0.9424 0.00000
45 1.0101 0.00000
46 1.0183 0.00000
47 1.0740 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
13.792 16.558 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.558 19.882 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 -0.000 -7.142 -0.002 -0.001 -9.863 -0.004 -0.001
-0.000 -0.000 -0.002 -7.093 -0.009 -0.004 -9.787 -0.013
-0.000 -0.000 -0.001 -0.009 -7.142 -0.001 -0.013 -9.863
0.000 0.001 -9.863 -0.004 -0.001 -12.964 -0.006 -0.002
-0.000 -0.000 -0.004 -9.787 -0.013 -0.006 -12.845 -0.021
-0.000 -0.000 -0.001 -0.013 -9.863 -0.002 -0.021 -12.963
total augmentation occupancy for first ion, spin component: 1
7.504 -3.431 -0.018 0.004 0.016 0.003 -0.003 -0.006
-3.431 1.646 0.027 -0.001 -0.009 -0.003 0.002 0.004
-0.018 0.027 2.358 0.014 0.023 -0.432 -0.009 -0.006
0.004 -0.001 0.014 2.058 0.054 -0.009 -0.243 -0.033
0.016 -0.009 0.023 0.054 2.350 -0.006 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002
-0.003 0.002 -0.009 -0.243 -0.033 0.003 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 2162.98787 -221.70272 -232.44993 205.15410 -65.96232 13.73845
Hartree 2505.15740 487.73565 456.47846 111.47191 -51.06168 5.82442
E(xc) -230.13271 -230.80070 -230.72158 0.20166 -0.02169 0.11823
Local -5308.11026 -920.30504 -877.56243 -312.94421 117.58855 -14.46423
n-local 108.81519 106.66717 104.36189 1.32859 0.65328 0.31986
augment -20.32969 -20.07585 -20.91094 0.07234 0.21864 -0.26873
Kinetic 772.67540 789.45070 791.84760 -5.03875 -1.41230 -5.24550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4675039 -3.5615023 -3.4876293 0.2456304 0.0024797 0.0224893
in kB -2.5720167 -2.6417399 -2.5869447 0.1821960 0.0018393 0.0166814
external PRESSURE = -2.6002338 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
-----------------------------------------------------------------------------------------------
0.440E+02 0.224E+02 -.172E+02 -.440E+02 -.211E+02 0.174E+02 -.197E-01 -.139E+01 -.123E+00 -.242E-04 0.786E-04 0.205E-04
-.409E+02 -.863E+01 -.270E+02 0.401E+02 0.912E+01 0.258E+02 0.767E+00 -.488E+00 0.118E+01 0.505E-05 0.870E-04 -.120E-03
0.492E+02 0.368E+02 0.615E+02 -.427E+02 -.369E+02 -.548E+02 -.663E+01 0.156E+00 -.667E+01 0.200E-04 0.192E-04 -.480E-04
0.167E+02 -.929E+02 -.999E+02 -.173E+02 0.940E+02 0.102E+03 0.663E+00 -.115E+01 -.231E+01 0.294E-05 -.973E-04 -.195E-03
0.106E+03 -.463E+01 0.214E+02 -.109E+03 0.504E+01 -.217E+02 0.246E+01 -.412E+00 0.326E+00 0.176E-03 0.207E-04 0.277E-04
-.204E+02 0.136E+03 -.132E+02 0.210E+02 -.138E+03 0.133E+02 -.598E+00 0.206E+01 -.141E+00 -.682E-04 0.116E-03 0.253E-04
-.600E+02 0.144E+01 0.119E+03 0.599E+02 -.174E+01 -.122E+03 0.193E+00 0.364E+00 0.221E+01 0.427E-03 0.146E-03 0.382E-03
-.938E+02 -.599E+02 -.345E+02 0.956E+02 0.605E+02 0.347E+02 -.186E+01 -.602E+00 -.167E+00 -.404E-03 -.192E-03 -.671E-04
0.390E+02 0.479E+02 -.124E+03 -.396E+02 -.485E+02 0.126E+03 0.576E+00 0.636E+00 -.234E+01 0.244E-03 0.197E-03 -.253E-03
-.995E+02 -.989E+02 0.790E+02 0.134E+03 0.930E+02 -.658E+02 -.347E+02 0.591E+01 -.132E+02 0.146E-03 -.167E-04 0.125E-03
0.206E+02 -.460E+02 -.137E+02 -.225E+02 0.485E+02 0.140E+02 0.182E+01 -.252E+01 -.337E+00 -.200E-04 -.535E-05 0.776E-05
-.190E+02 -.729E+01 -.460E+02 0.209E+02 0.681E+01 0.485E+02 -.191E+01 0.472E+00 -.250E+01 -.160E-05 0.944E-05 -.159E-04
0.195E+02 -.374E+02 0.418E+01 -.203E+02 0.404E+02 -.425E+01 0.782E+00 -.299E+01 0.649E-01 0.144E-04 0.469E-05 -.769E-06
0.211E+02 0.177E+02 -.264E+02 -.227E+02 -.191E+02 0.286E+02 0.161E+01 0.141E+01 -.223E+01 0.115E-04 -.157E-05 0.550E-05
0.177E+02 0.154E+02 0.377E+02 -.185E+02 -.167E+02 -.403E+02 0.770E+00 0.129E+01 0.267E+01 -.604E-05 0.424E-05 0.175E-04
-.161E+02 0.269E+02 0.284E+02 0.180E+02 -.274E+02 -.307E+02 -.190E+01 0.505E+00 0.234E+01 -.168E-05 -.146E-04 0.148E-05
0.218E+02 0.409E+02 0.705E+00 -.241E+02 -.429E+02 -.884E+00 0.232E+01 0.202E+01 0.193E+00 0.985E-05 0.625E-05 0.119E-04
-.144E+02 0.232E+02 -.361E+02 0.160E+02 -.236E+02 0.388E+02 -.154E+01 0.445E+00 -.264E+01 0.907E-06 -.314E-04 0.168E-04
0.245E+02 -.380E+02 0.962E+02 -.272E+02 0.402E+02 -.104E+03 0.270E+01 -.221E+01 0.749E+01 0.736E-04 -.476E-04 0.186E-03
-.124E+02 -.340E+02 0.357E+02 0.131E+02 0.365E+02 -.372E+02 -.755E+00 -.252E+01 0.157E+01 0.259E-04 -.251E-05 0.149E-04
-.215E+02 0.354E+02 0.312E+02 0.227E+02 -.378E+02 -.326E+02 -.129E+01 0.243E+01 0.134E+01 0.355E-04 0.288E-04 0.281E-05
-.214E+02 -.157E+02 0.283E+02 0.227E+02 0.163E+02 -.309E+02 -.137E+01 -.578E+00 0.265E+01 -.171E-04 -.989E-05 -.211E-04
-.241E+02 0.171E+02 -.260E+02 0.258E+02 -.190E+02 0.276E+02 -.179E+01 0.185E+01 -.164E+01 -.542E-05 -.124E-04 0.123E-04
-.577E+01 -.398E+02 -.226E+02 0.550E+01 0.424E+02 0.241E+02 0.263E+00 -.262E+01 -.152E+01 -.165E-04 -.176E-04 0.265E-04
0.262E+02 -.156E+02 -.266E+02 -.288E+02 0.172E+02 0.271E+02 0.257E+01 -.160E+01 -.449E+00 0.396E-05 0.252E-04 0.114E-04
-.133E+02 0.362E+01 -.446E+02 0.150E+02 -.339E+01 0.471E+02 -.168E+01 -.238E+00 -.250E+01 0.642E-05 0.174E-04 0.573E-05
0.801E+01 0.443E+02 -.138E+02 -.876E+01 -.473E+02 0.134E+02 0.755E+00 0.294E+01 0.366E+00 -.980E-05 0.285E-04 0.139E-04
0.304E+02 0.716E+02 0.391E+02 -.331E+02 -.778E+02 -.418E+02 0.269E+01 0.617E+01 0.274E+01 -.857E-04 -.174E-03 -.890E-04
0.474E+02 -.462E+02 0.318E+01 -.524E+02 0.511E+02 -.233E+01 0.509E+01 -.501E+01 -.862E+00 -.145E-03 0.156E-03 0.254E-04
-----------------------------------------------------------------------------------------------
0.300E+02 -.432E+01 0.145E+02 0.639E-13 0.284E-13 0.147E-13 -.300E+02 0.433E+01 -.145E+02 0.398E-03 0.324E-03 0.132E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.93630 5.75560 6.26829 -0.017449 -0.032013 0.027001
11.55194 5.69043 6.57936 -0.027423 0.004781 -0.041903
9.27176 5.18039 4.98292 -0.174359 0.060640 0.004484
4.96628 7.13420 6.51547 0.089994 0.027030 -0.144241
2.20858 5.88218 5.97988 0.026835 -0.001020 0.010667
4.61132 4.13341 6.32906 -0.013175 0.033456 -0.012700
10.95917 5.48153 4.94359 0.096099 0.061309 0.024593
13.09923 6.42524 6.90565 -0.005366 -0.003245 0.040158
10.58436 5.08395 7.90531 -0.002757 -0.016902 0.027269
6.06115 7.37000 5.27732 -0.002523 -0.038119 0.058571
4.08903 8.32927 6.67164 -0.013535 -0.006986 0.032199
5.85523 6.90456 7.68520 -0.006514 -0.005181 0.009045
1.84488 7.32896 5.94774 0.001444 -0.005595 -0.005729
1.44126 5.19491 7.06185 0.029766 0.009071 -0.026731
1.84348 5.25073 4.67512 -0.004970 -0.001657 0.001431
5.54487 3.88720 5.18852 0.003860 -0.010820 0.003257
3.47122 3.17219 6.23323 0.014388 0.002324 0.013410
5.35550 3.92078 7.60580 -0.001655 -0.004084 -0.004947
5.71529 7.62871 4.40734 -0.003310 -0.011069 0.029702
11.33262 6.71695 4.18640 -0.006830 -0.021454 0.007461
11.57644 4.28614 4.28988 -0.030109 0.006257 0.000613
13.77023 6.69759 5.59648 0.003833 -0.000914 -0.003441
13.97571 5.51860 7.70994 -0.044581 0.016740 -0.014428
12.96742 7.71524 7.65261 -0.002822 -0.006735 -0.010290
9.33407 5.87063 8.12546 0.002234 -0.000037 -0.012714
11.43351 5.21457 9.13332 -0.009547 -0.001595 -0.012763
10.21993 3.64593 7.72508 0.007667 0.013069 0.003275
8.89440 4.32163 4.59480 -0.022566 0.011043 0.005043
8.55135 5.89410 5.09978 0.113373 -0.078293 -0.008289
-----------------------------------------------------------------------------------
total drift: 0.017109 0.004557 0.008339
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5424257836 eV
energy without entropy= -134.5584279860 energy(sigma->0) = -134.54775985
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.249 0.013 3.218
4 0.681 0.968 0.261 1.910
5 0.693 0.987 0.167 1.847
6 0.692 0.992 0.164 1.848
7 0.678 0.982 0.240 1.900
8 0.691 0.991 0.170 1.851
9 0.690 0.986 0.169 1.845
10 1.246 2.939 0.010 4.195
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 0.151 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 11.14 15.51 1.21 27.86
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 147.546
User time (sec): 146.458
System time (sec): 1.088
Elapsed time (sec): 148.078
Maximum memory used (kb): 1193272.
Average memory used (kb): N/A
Minor page faults: 154871
Major page faults: 0
Voluntary context switches: 3833