./iterations/neb0_image07_iter20_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 22:22:41
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 0.292 0.457 0.520- 4 1.74 5 1.76 6 1.76
2 0.742 0.495 0.551- 8 1.74 9 1.75 7 1.75
3 0.591 0.451 0.418- 28 1.02 29 1.02 7 1.71
4 0.360 0.573 0.541- 11 1.49 12 1.49 10 1.67 1 1.74
5 0.177 0.468 0.496- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.337 0.322 0.525- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.703 0.477 0.414- 20 1.50 21 1.50 3 1.71 2 1.75
8 0.845 0.556 0.578- 23 1.49 22 1.50 24 1.50 2 1.74
9 0.678 0.444 0.661- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.432 0.594 0.437- 19 0.97 4 1.67
11 0.302 0.672 0.554- 4 1.49
12 0.420 0.553 0.638- 4 1.49
13 0.153 0.589 0.493- 5 1.49
14 0.126 0.411 0.586- 5 1.49
15 0.153 0.415 0.387- 5 1.49
16 0.399 0.302 0.430- 6 1.49
17 0.261 0.242 0.517- 6 1.49
18 0.387 0.305 0.631- 6 1.49
19 0.410 0.614 0.364- 10 0.97
20 0.728 0.580 0.351- 7 1.50
21 0.745 0.378 0.360- 7 1.50
22 0.890 0.579 0.469- 8 1.50
23 0.904 0.481 0.645- 8 1.49
24 0.837 0.664 0.640- 8 1.50
25 0.594 0.510 0.680- 9 1.49
26 0.734 0.455 0.764- 9 1.50
27 0.653 0.325 0.646- 9 1.49
28 0.566 0.380 0.385- 3 1.02
29 0.543 0.511 0.427- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.292119290 0.457261040 0.519907830
0.742357320 0.494897680 0.550702470
0.591093820 0.451377770 0.417692370
0.360185330 0.572617420 0.540808060
0.177057730 0.468090370 0.495616210
0.337331860 0.322257980 0.524774320
0.703324780 0.477090660 0.414363150
0.845435550 0.556176770 0.577950800
0.677785820 0.444324420 0.661123110
0.432364380 0.594349180 0.437422550
0.301982210 0.672260280 0.553860300
0.420224160 0.553260850 0.637703990
0.152924710 0.588726720 0.492801780
0.125917500 0.410866090 0.585699550
0.152826480 0.415377350 0.387026510
0.399416360 0.301614710 0.429609630
0.261363890 0.242222030 0.516960490
0.386973450 0.304554860 0.631141440
0.410131500 0.614177860 0.364125050
0.727737720 0.580212700 0.351468500
0.744572640 0.377707600 0.359664000
0.890093390 0.578896990 0.468891130
0.903785430 0.480615460 0.644856340
0.836621310 0.663545120 0.640252690
0.594496010 0.509760330 0.679611050
0.734243900 0.455167570 0.763501010
0.653453970 0.324549280 0.646379720
0.565634380 0.379974130 0.385195820
0.542979040 0.511035120 0.427310690
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)
0.29211929 0.45726104 0.51990783
0.74235732 0.49489768 0.55070247
0.59109382 0.45137777 0.41769237
0.36018533 0.57261742 0.54080806
0.17705773 0.46809037 0.49561621
0.33733186 0.32225798 0.52477432
0.70332478 0.47709066 0.41436315
0.84543555 0.55617677 0.57795080
0.67778582 0.44432442 0.66112311
0.43236438 0.59434918 0.43742255
0.30198221 0.67226028 0.55386030
0.42022416 0.55326085 0.63770399
0.15292471 0.58872672 0.49280178
0.12591750 0.41086609 0.58569955
0.15282648 0.41537735 0.38702651
0.39941636 0.30161471 0.42960963
0.26136389 0.24222203 0.51696049
0.38697345 0.30455486 0.63114144
0.41013150 0.61417786 0.36412505
0.72773772 0.58021270 0.35146850
0.74457264 0.37770760 0.35966400
0.89009339 0.57889699 0.46889113
0.90378543 0.48061546 0.64485634
0.83662131 0.66354512 0.64025269
0.59449601 0.50976033 0.67961105
0.73424390 0.45516757 0.76350101
0.65345397 0.32454928 0.64637972
0.56563438 0.37997413 0.38519582
0.54297904 0.51103512 0.42731069
position of ions in cartesian coordinates (Angst):
4.38178935 5.48713248 6.23889396
11.13535980 5.93877216 6.60842964
8.86640730 5.41653324 5.01230844
5.40277995 6.87140904 6.48969672
2.65586595 5.61708444 5.94739452
5.05997790 3.86709576 6.29729184
10.54987170 5.72508792 4.97235780
12.68153325 6.67412124 6.93540960
10.16678730 5.33189304 7.93347732
6.48546570 7.13219016 5.24907060
4.52973315 8.06712336 6.64632360
6.30336240 6.63913020 7.65244788
2.29387065 7.06472064 5.91362136
1.88876250 4.93039308 7.02839460
2.29239720 4.98452820 4.64431812
5.99124540 3.61937652 5.15531556
3.92045835 2.90666436 6.20352588
5.80460175 3.65465832 7.57369728
6.15197250 7.37013432 4.36950060
10.91606580 6.96255240 4.21762200
11.16858960 4.53249120 4.31596800
13.35140085 6.94676388 5.62669356
13.55678145 5.76738552 7.73827608
12.54931965 7.96254144 7.68303228
8.91744015 6.11712396 8.15533260
11.01365850 5.46201084 9.16201212
9.80180955 3.89459136 7.75655664
8.48451570 4.55968956 4.62234984
8.14468560 6.13242144 5.12772828
--------------------------------------------------------------------------------------------------------
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 411360. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3193. 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 2432
Maximum index for augmentation-charges 4333 (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) : 0.4061095E+03 (-0.1590282E+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 = 1885.83069429
-Hartree energ DENC = -3398.61288090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69595000
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03526599
eigenvalues EBANDS = -341.43442748
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.10945146 eV
energy without entropy = 406.14471745 energy(sigma->0) = 406.12120679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4184574E+03 (-0.3989030E+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 = 1885.83069429
-Hartree energ DENC = -3398.61288090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69595000
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00464354
eigenvalues EBANDS = -759.93171759
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.34792912 eV
energy without entropy = -12.35257265 energy(sigma->0) = -12.34947696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1283381E+03 (-0.1276510E+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 = 1885.83069429
-Hartree energ DENC = -3398.61288090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69595000
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01405059
eigenvalues EBANDS = -888.27920219
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.68600667 eV
energy without entropy = -140.70005726 energy(sigma->0) = -140.69069020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8292690E+01 (-0.8274947E+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 = 1885.83069429
-Hartree energ DENC = -3398.61288090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69595000
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01911816
eigenvalues EBANDS = -896.57695934
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.97869625 eV
energy without entropy = -148.99781441 energy(sigma->0) = -148.98506897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2224986E+00 (-0.2223874E+00)
number of electron 63.9999909 magnetization
augmentation part 1.0291887 magnetization
Broyden mixing:
rms(total) = 0.24776E+01 rms(broyden)= 0.24764E+01
rms(prec ) = 0.27908E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3398.61288090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69595000
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01936661
eigenvalues EBANDS = -896.79970642
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.20119488 eV
energy without entropy = -149.22056149 energy(sigma->0) = -149.20765042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1234317E+02 (-0.3690071E+01)
number of electron 63.9999917 magnetization
augmentation part 0.5885441 magnetization
Broyden mixing:
rms(total) = 0.13077E+01 rms(broyden)= 0.13075E+01
rms(prec ) = 0.14005E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3511.68385196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.49708694
PAW double counting = 3167.95974422 -3069.26130651
entropy T*S EENTRO = 0.02182986
eigenvalues EBANDS = -777.86820843
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.85802015 eV
energy without entropy = -136.87985001 energy(sigma->0) = -136.86529677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1472041E+01 (-0.4735573E+00)
number of electron 63.9999918 magnetization
augmentation part 0.4649371 magnetization
Broyden mixing:
rms(total) = 0.59905E+00 rms(broyden)= 0.59884E+00
rms(prec ) = 0.66163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
1.2649 1.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3556.27196002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.27462539
PAW double counting = 5318.62471676 -5220.41994738
entropy T*S EENTRO = 0.02049816
eigenvalues EBANDS = -735.09059736
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.38597871 eV
energy without entropy = -135.40647687 energy(sigma->0) = -135.39281143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6311431E+00 (-0.9172970E-01)
number of electron 63.9999918 magnetization
augmentation part 0.4954287 magnetization
Broyden mixing:
rms(total) = 0.20554E+00 rms(broyden)= 0.20552E+00
rms(prec ) = 0.24717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4879
2.2250 1.1194 1.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3576.97561968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.12126195
PAW double counting = 6212.35403068 -6114.35013892
entropy T*S EENTRO = 0.01921149
eigenvalues EBANDS = -715.40026687
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.75483562 eV
energy without entropy = -134.77404711 energy(sigma->0) = -134.76123945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1600978E+00 (-0.2759910E-01)
number of electron 63.9999919 magnetization
augmentation part 0.5010263 magnetization
Broyden mixing:
rms(total) = 0.58084E-01 rms(broyden)= 0.58037E-01
rms(prec ) = 0.94920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3957
2.2094 1.1750 1.1750 1.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3598.75140700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.61893111
PAW double counting = 6666.67631439 -6568.80821027
entropy T*S EENTRO = 0.01895799
eigenvalues EBANDS = -694.82600979
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59473784 eV
energy without entropy = -134.61369584 energy(sigma->0) = -134.60105717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2187492E-01 (-0.5464408E-02)
number of electron 63.9999919 magnetization
augmentation part 0.4942872 magnetization
Broyden mixing:
rms(total) = 0.39795E-01 rms(broyden)= 0.39778E-01
rms(prec ) = 0.67424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
2.1493 2.1493 0.9645 1.1824 1.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3606.80805075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.92398364
PAW double counting = 6664.32522394 -6566.44901221
entropy T*S EENTRO = 0.01887604
eigenvalues EBANDS = -687.06056930
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57286292 eV
energy without entropy = -134.59173896 energy(sigma->0) = -134.57915493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9519602E-02 (-0.1040774E-02)
number of electron 63.9999919 magnetization
augmentation part 0.4942816 magnetization
Broyden mixing:
rms(total) = 0.16103E-01 rms(broyden)= 0.16099E-01
rms(prec ) = 0.40590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5391
2.4854 2.4854 0.9910 0.9910 1.1411 1.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3612.47816539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.06139712
PAW double counting = 6621.73148222 -6523.81884273
entropy T*S EENTRO = 0.01911522
eigenvalues EBANDS = -681.55501548
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56334332 eV
energy without entropy = -134.58245854 energy(sigma->0) = -134.56971506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.4226569E-02 (-0.6721996E-03)
number of electron 63.9999919 magnetization
augmentation part 0.4947354 magnetization
Broyden mixing:
rms(total) = 0.13768E-01 rms(broyden)= 0.13766E-01
rms(prec ) = 0.28504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6095
2.9578 2.5588 0.9421 1.2010 1.2010 1.2028 1.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3617.95785431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23208796
PAW double counting = 6617.03373267 -6519.10821880
entropy T*S EENTRO = 0.01913051
eigenvalues EBANDS = -676.25468050
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55911675 eV
energy without entropy = -134.57824726 energy(sigma->0) = -134.56549359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4752836E-02 (-0.6952651E-03)
number of electron 63.9999919 magnetization
augmentation part 0.4937042 magnetization
Broyden mixing:
rms(total) = 0.10651E-01 rms(broyden)= 0.10645E-01
rms(prec ) = 0.17778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7133
3.8801 2.4179 2.2175 1.1504 1.1504 0.9713 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3622.44428762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29982339
PAW double counting = 6593.73194569 -6495.79335941
entropy T*S EENTRO = 0.01895679
eigenvalues EBANDS = -671.85363416
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56386959 eV
energy without entropy = -134.58282638 energy(sigma->0) = -134.57018852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5271659E-02 (-0.2769480E-03)
number of electron 63.9999919 magnetization
augmentation part 0.4944721 magnetization
Broyden mixing:
rms(total) = 0.79984E-02 rms(broyden)= 0.79942E-02
rms(prec ) = 0.11605E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
4.1503 2.4193 2.2232 1.1969 1.1969 0.9430 0.9430 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3624.61689025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.33186516
PAW double counting = 6593.61949713 -6495.67903472
entropy T*S EENTRO = 0.01909053
eigenvalues EBANDS = -669.72035482
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56914125 eV
energy without entropy = -134.58823178 energy(sigma->0) = -134.57550476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4066282E-02 (-0.1537919E-03)
number of electron 63.9999919 magnetization
augmentation part 0.4951479 magnetization
Broyden mixing:
rms(total) = 0.49513E-02 rms(broyden)= 0.49468E-02
rms(prec ) = 0.78463E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
4.8314 2.4352 2.2125 1.2182 1.2182 1.0017 1.0567 1.0567 1.0412 1.0412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3624.96860351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.32356396
PAW double counting = 6593.72983162 -6495.79145239
entropy T*S EENTRO = 0.01910773
eigenvalues EBANDS = -669.36234065
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57320753 eV
energy without entropy = -134.59231525 energy(sigma->0) = -134.57957677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4294676E-02 (-0.4496874E-04)
number of electron 63.9999919 magnetization
augmentation part 0.4949746 magnetization
Broyden mixing:
rms(total) = 0.41397E-02 rms(broyden)= 0.41384E-02
rms(prec ) = 0.60496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8010
5.7064 2.8240 2.2644 1.5387 1.2582 1.2582 1.0084 1.0084 1.1090 0.9177
0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.31442883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.31354418
PAW double counting = 6597.84358527 -6499.90560758
entropy T*S EENTRO = 0.01908433
eigenvalues EBANDS = -669.01036530
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57750220 eV
energy without entropy = -134.59658654 energy(sigma->0) = -134.58386365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2576723E-02 (-0.1370126E-04)
number of electron 63.9999919 magnetization
augmentation part 0.4950123 magnetization
Broyden mixing:
rms(total) = 0.31505E-02 rms(broyden)= 0.31503E-02
rms(prec ) = 0.45196E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9136
6.8392 3.0376 2.2123 2.2123 1.0466 1.0466 1.2194 1.2194 0.9716 0.9716
1.0931 1.0931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.52006009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30743190
PAW double counting = 6598.97732630 -6501.03951738
entropy T*S EENTRO = 0.01910610
eigenvalues EBANDS = -668.80105148
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58007893 eV
energy without entropy = -134.59918503 energy(sigma->0) = -134.58644763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2507087E-02 (-0.5040625E-04)
number of electron 63.9999919 magnetization
augmentation part 0.4947377 magnetization
Broyden mixing:
rms(total) = 0.18671E-02 rms(broyden)= 0.18646E-02
rms(prec ) = 0.26042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8936
7.0838 3.3995 2.3240 2.3240 1.1469 1.1469 1.1778 1.1778 1.0118 1.0118
1.0235 0.9410 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.67096375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30494289
PAW double counting = 6600.11799902 -6502.18012864
entropy T*S EENTRO = 0.01908018
eigenvalues EBANDS = -668.65020143
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58258601 eV
energy without entropy = -134.60166619 energy(sigma->0) = -134.58894607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7866729E-03 (-0.1107838E-04)
number of electron 63.9999919 magnetization
augmentation part 0.4946267 magnetization
Broyden mixing:
rms(total) = 0.15264E-02 rms(broyden)= 0.15257E-02
rms(prec ) = 0.19437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8547
7.3197 3.4271 2.3368 2.1979 1.1572 1.1572 1.2014 1.2014 1.3069 0.9487
0.9487 1.0315 0.9181 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.68092761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30275474
PAW double counting = 6600.28950965 -6502.35255304
entropy T*S EENTRO = 0.01907531
eigenvalues EBANDS = -668.63791746
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58337269 eV
energy without entropy = -134.60244800 energy(sigma->0) = -134.58973112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4319909E-03 (-0.3636506E-05)
number of electron 63.9999919 magnetization
augmentation part 0.4944934 magnetization
Broyden mixing:
rms(total) = 0.11489E-02 rms(broyden)= 0.11485E-02
rms(prec ) = 0.14945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9979
8.0575 4.5063 2.7299 2.3115 2.0890 1.0782 1.0782 1.1834 1.1834 1.1660
0.9404 0.9404 0.9067 0.8988 0.8988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.73621265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30510804
PAW double counting = 6600.07928642 -6502.14264848
entropy T*S EENTRO = 0.01908038
eigenvalues EBANDS = -668.58510411
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58380468 eV
energy without entropy = -134.60288506 energy(sigma->0) = -134.59016480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.5046442E-03 (-0.4567952E-05)
number of electron 63.9999919 magnetization
augmentation part 0.4946365 magnetization
Broyden mixing:
rms(total) = 0.44310E-03 rms(broyden)= 0.44276E-03
rms(prec ) = 0.59540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
8.2792 4.6988 2.7375 2.2877 1.8709 1.0854 1.0854 0.9602 0.9602 1.1466
1.1466 1.2571 1.0715 1.0715 0.9420 0.7985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.71399070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30316219
PAW double counting = 6598.28665402 -6500.34941918
entropy T*S EENTRO = 0.01908669
eigenvalues EBANDS = -668.60648806
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58430932 eV
energy without entropy = -134.60339601 energy(sigma->0) = -134.59067155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.7425129E-04 (-0.6811359E-06)
number of electron 63.9999919 magnetization
augmentation part 0.4947242 magnetization
Broyden mixing:
rms(total) = 0.34800E-03 rms(broyden)= 0.34775E-03
rms(prec ) = 0.45679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0050
8.4090 5.2157 2.7786 2.4294 2.0276 2.0276 1.0730 1.0730 1.1836 1.1836
0.9642 0.9642 1.1043 0.9128 0.9128 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.70871755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30288111
PAW double counting = 6598.64274534 -6500.70530298
entropy T*S EENTRO = 0.01908094
eigenvalues EBANDS = -668.61175615
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58438357 eV
energy without entropy = -134.60346451 energy(sigma->0) = -134.59074389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) :-0.9347761E-04 (-0.5292047E-06)
number of electron 63.9999919 magnetization
augmentation part 0.4947271 magnetization
Broyden mixing:
rms(total) = 0.21945E-03 rms(broyden)= 0.21937E-03
rms(prec ) = 0.27642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0651
8.8176 5.9206 3.2862 2.4639 2.0421 2.0421 1.4755 1.0674 1.0674 1.1622
1.1622 0.9704 0.9704 1.0245 1.0245 0.9088 0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.70588800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30272925
PAW double counting = 6599.12186057 -6501.18433494
entropy T*S EENTRO = 0.01907613
eigenvalues EBANDS = -668.61460578
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58447705 eV
energy without entropy = -134.60355318 energy(sigma->0) = -134.59083576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3265757E-04 (-0.2647010E-06)
number of electron 63.9999919 magnetization
augmentation part 0.4947061 magnetization
Broyden mixing:
rms(total) = 0.11018E-03 rms(broyden)= 0.11013E-03
rms(prec ) = 0.13779E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0778
8.9601 6.0340 3.5740 2.6563 2.0736 1.8740 1.8740 1.0756 1.0756 1.4266
1.1761 1.1761 0.9700 0.9700 0.9221 0.9221 0.9739 0.8723 0.8723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.71981554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30337735
PAW double counting = 6599.24520646 -6501.30775221
entropy T*S EENTRO = 0.01907911
eigenvalues EBANDS = -668.60129059
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58450971 eV
energy without entropy = -134.60358882 energy(sigma->0) = -134.59086941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1108179E-04 (-0.1211161E-06)
number of electron 63.9999919 magnetization
augmentation part 0.4946971 magnetization
Broyden mixing:
rms(total) = 0.89922E-04 rms(broyden)= 0.89855E-04
rms(prec ) = 0.10500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1114
9.0939 6.3306 3.9629 2.7053 2.3241 2.3241 1.6228 1.6228 1.0718 1.0718
1.2042 1.2042 0.9725 0.9725 1.0074 1.0074 0.9813 0.9228 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.72152730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30326369
PAW double counting = 6599.14947642 -6501.21209215
entropy T*S EENTRO = 0.01908196
eigenvalues EBANDS = -668.59940913
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58452079 eV
energy without entropy = -134.60360275 energy(sigma->0) = -134.59088144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.4781459E-05 (-0.5350183E-07)
number of electron 63.9999919 magnetization
augmentation part 0.4946971 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.83069429
-Hartree energ DENC = -3625.72142257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30322056
PAW double counting = 6599.30216207 -6501.36478700
entropy T*S EENTRO = 0.01908033
eigenvalues EBANDS = -668.59946468
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58452557 eV
energy without entropy = -134.60360590 energy(sigma->0) = -134.59088568
--------------------------------------------------------------------------------------------------------
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 -72.4799 2 -71.8180 3 -71.8941 4 -93.4118 5 -93.0278
6 -93.1132 7 -92.5850 8 -92.5873 9 -92.5253 10 -80.4038
11 -40.2651 12 -40.1779 13 -40.2471 14 -40.1037 15 -40.1218
16 -40.2432 17 -40.3578 18 -40.2334 19 -44.7143 20 -39.5528
21 -39.5417 22 -39.8461 23 -39.7428 24 -39.7187 25 -39.6441
26 -39.6988 27 -39.6897 28 -42.6808 29 -42.2735
E-fermi : -4.9480 XC(G=0): -1.8628 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7733 2.00000
2 -20.2367 2.00000
3 -20.1352 2.00000
4 -19.4433 2.00000
5 -13.7465 2.00000
6 -13.0911 2.00000
7 -12.6295 2.00000
8 -12.5925 2.00000
9 -12.3153 2.00000
10 -11.2899 2.00000
11 -11.0833 2.00000
12 -10.7874 2.00000
13 -9.4746 2.00000
14 -9.2540 2.00000
15 -9.1715 2.00000
16 -8.8207 2.00000
17 -8.7817 2.00000
18 -8.3432 2.00000
19 -8.2669 2.00000
20 -7.9615 2.00000
21 -7.8734 2.00000
22 -7.6927 2.00000
23 -7.5016 2.00000
24 -7.3833 2.00000
25 -7.2430 2.00000
26 -7.1393 2.00000
27 -7.0756 2.00000
28 -6.9820 2.00000
29 -6.8804 2.00000
30 -5.9178 2.00000
31 -5.3077 2.02901
32 -5.1047 1.97140
33 -0.6301 -0.00000
34 -0.3721 -0.00000
35 -0.0931 -0.00000
36 0.1056 -0.00000
37 0.2687 -0.00000
38 0.3984 0.00000
39 0.5183 0.00000
40 0.6405 0.00000
41 0.7247 0.00000
42 0.7614 0.00000
43 0.9176 0.00000
44 0.9579 0.00000
45 1.0292 0.00000
46 1.1066 0.00000
47 1.2082 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7732 2.00000
2 -20.2367 2.00000
3 -20.1352 2.00000
4 -19.4433 2.00000
5 -13.7464 2.00000
6 -13.0911 2.00000
7 -12.6294 2.00000
8 -12.5925 2.00000
9 -12.3152 2.00000
10 -11.2896 2.00000
11 -11.0831 2.00000
12 -10.7873 2.00000
13 -9.4744 2.00000
14 -9.2539 2.00000
15 -9.1714 2.00000
16 -8.8206 2.00000
17 -8.7816 2.00000
18 -8.3431 2.00000
19 -8.2669 2.00000
20 -7.9615 2.00000
21 -7.8734 2.00000
22 -7.6927 2.00000
23 -7.5013 2.00000
24 -7.3831 2.00000
25 -7.2429 2.00000
26 -7.1393 2.00000
27 -7.0755 2.00000
28 -6.9820 2.00000
29 -6.8803 2.00000
30 -5.9176 2.00000
31 -5.3073 2.02915
32 -5.1046 1.97109
33 -0.6393 -0.00000
34 -0.2962 -0.00000
35 -0.0545 -0.00000
36 0.1170 -0.00000
37 0.1966 -0.00000
38 0.4460 0.00000
39 0.5104 0.00000
40 0.6926 0.00000
41 0.7785 0.00000
42 0.7995 0.00000
43 0.8462 0.00000
44 0.9150 0.00000
45 0.9681 0.00000
46 1.0306 0.00000
47 1.1934 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7732 2.00000
2 -20.2367 2.00000
3 -20.1352 2.00000
4 -19.4433 2.00000
5 -13.7464 2.00000
6 -13.0910 2.00000
7 -12.6295 2.00000
8 -12.5925 2.00000
9 -12.3152 2.00000
10 -11.2897 2.00000
11 -11.0831 2.00000
12 -10.7873 2.00000
13 -9.4745 2.00000
14 -9.2539 2.00000
15 -9.1715 2.00000
16 -8.8207 2.00000
17 -8.7816 2.00000
18 -8.3431 2.00000
19 -8.2669 2.00000
20 -7.9614 2.00000
21 -7.8734 2.00000
22 -7.6927 2.00000
23 -7.5015 2.00000
24 -7.3832 2.00000
25 -7.2429 2.00000
26 -7.1393 2.00000
27 -7.0757 2.00000
28 -6.9820 2.00000
29 -6.8804 2.00000
30 -5.9174 2.00000
31 -5.3072 2.02920
32 -5.1044 1.97055
33 -0.6391 -0.00000
34 -0.3692 -0.00000
35 -0.0001 -0.00000
36 0.1282 -0.00000
37 0.2770 -0.00000
38 0.4004 0.00000
39 0.5100 0.00000
40 0.5901 0.00000
41 0.6752 0.00000
42 0.7600 0.00000
43 0.8580 0.00000
44 1.0304 0.00000
45 1.0468 0.00000
46 1.1086 0.00000
47 1.1610 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.7731 2.00000
2 -20.2367 2.00000
3 -20.1352 2.00000
4 -19.4432 2.00000
5 -13.7463 2.00000
6 -13.0910 2.00000
7 -12.6293 2.00000
8 -12.5925 2.00000
9 -12.3152 2.00000
10 -11.2895 2.00000
11 -11.0829 2.00000
12 -10.7872 2.00000
13 -9.4744 2.00000
14 -9.2537 2.00000
15 -9.1715 2.00000
16 -8.8206 2.00000
17 -8.7814 2.00000
18 -8.3430 2.00000
19 -8.2667 2.00000
20 -7.9615 2.00000
21 -7.8734 2.00000
22 -7.6927 2.00000
23 -7.5013 2.00000
24 -7.3831 2.00000
25 -7.2428 2.00000
26 -7.1393 2.00000
27 -7.0756 2.00000
28 -6.9819 2.00000
29 -6.8804 2.00000
30 -5.9174 2.00000
31 -5.3070 2.02926
32 -5.1043 1.97033
33 -0.6466 -0.00000
34 -0.3078 -0.00000
35 0.0345 -0.00000
36 0.1596 -0.00000
37 0.2512 -0.00000
38 0.4302 0.00000
39 0.5218 0.00000
40 0.5786 0.00000
41 0.7237 0.00000
42 0.8118 0.00000
43 0.8765 0.00000
44 0.9358 0.00000
45 0.9833 0.00000
46 1.0264 0.00000
47 1.0765 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
13.805 16.575 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.575 19.902 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.155 -0.003 -0.001 -9.884 -0.004 -0.001
-0.000 -0.000 -0.003 -7.106 -0.008 -0.004 -9.807 -0.013
-0.000 -0.000 -0.001 -0.008 -7.155 -0.001 -0.013 -9.883
0.000 0.001 -9.884 -0.004 -0.001 -12.997 -0.006 -0.002
0.000 0.000 -0.004 -9.807 -0.013 -0.006 -12.878 -0.021
-0.000 -0.000 -0.001 -0.013 -9.883 -0.002 -0.021 -12.996
total augmentation occupancy for first ion, spin component: 1
7.513 -3.436 -0.012 0.002 0.015 0.002 -0.002 -0.006
-3.436 1.648 0.021 0.002 -0.010 -0.002 0.001 0.004
-0.012 0.021 2.361 0.014 0.022 -0.433 -0.009 -0.006
0.002 0.002 0.014 2.059 0.055 -0.009 -0.244 -0.033
0.015 -0.010 0.022 0.055 2.350 -0.006 -0.033 -0.430
0.002 -0.002 -0.433 -0.009 -0.006 0.087 0.003 0.002
-0.002 0.001 -0.009 -0.244 -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 2175.77429 -139.43573 -150.50983 191.80548 -68.57674 31.30300
Hartree 2508.07413 572.60823 545.04313 105.30134 -53.59840 23.69289
E(xc) -230.24259 -230.94918 -230.90389 0.13495 -0.01141 0.11243
Local -5324.14291 -1088.08293 -1047.21016 -292.90788 122.77881 -50.20007
n-local 108.81509 106.64664 104.39631 1.53011 0.60945 0.41215
augment -20.32249 -20.02611 -20.93365 0.03315 0.21265 -0.27385
Kinetic 774.01138 790.59015 791.47345 -6.15581 -1.35635 -5.17899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5638053 -3.1796542 -3.1753455 -0.2586568 0.0580172 -0.1324407
in kB -1.9016994 -2.3585046 -2.3553086 -0.1918584 0.0430342 -0.0982377
external PRESSURE = -2.2051709 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
-----------------------------------------------------------------------------------------------
0.681E+02 0.262E+02 -.192E+02 -.681E+02 -.251E+02 0.195E+02 0.414E-01 -.112E+01 -.250E+00 -.127E-03 -.321E-04 -.995E-05
-.642E+02 -.107E+02 -.293E+02 0.633E+02 0.112E+02 0.280E+02 0.887E+00 -.480E+00 0.131E+01 0.118E-03 0.441E-04 0.274E-04
0.724E+01 0.496E+02 0.710E+02 -.176E+01 -.489E+02 -.642E+02 -.548E+01 -.764E+00 -.679E+01 -.118E-04 -.319E-04 -.138E-03
0.394E+02 -.947E+02 -.104E+03 -.401E+02 0.958E+02 0.107E+03 0.709E+00 -.118E+01 -.246E+01 0.214E-03 0.295E-03 -.175E-03
0.128E+03 -.273E+01 0.194E+02 -.130E+03 0.313E+01 -.198E+02 0.243E+01 -.383E+00 0.419E+00 -.345E-03 0.283E-04 -.379E-04
-.527E+01 0.142E+03 -.144E+02 0.581E+01 -.144E+03 0.146E+02 -.536E+00 0.211E+01 -.224E+00 0.357E-04 -.313E-03 0.231E-04
-.812E+02 0.124E+01 0.121E+03 0.806E+02 -.174E+01 -.124E+03 0.555E+00 0.447E+00 0.216E+01 -.454E-04 -.150E-04 -.404E-03
-.114E+03 -.606E+02 -.332E+02 0.116E+03 0.613E+02 0.333E+02 -.179E+01 -.639E+00 -.709E-01 0.403E-03 0.159E-03 0.112E-03
0.226E+02 0.476E+02 -.129E+03 -.232E+02 -.482E+02 0.131E+03 0.594E+00 0.627E+00 -.240E+01 -.120E-03 -.985E-04 0.369E-03
-.461E+02 -.128E+03 0.819E+02 0.788E+02 0.124E+03 -.681E+02 -.328E+02 0.399E+01 -.138E+02 0.364E-04 0.110E-03 -.109E-03
0.244E+02 -.466E+02 -.142E+02 -.263E+02 0.491E+02 0.146E+02 0.182E+01 -.254E+01 -.341E+00 -.183E-04 0.354E-04 -.320E-05
-.130E+02 -.805E+01 -.481E+02 0.149E+02 0.758E+01 0.505E+02 -.193E+01 0.484E+00 -.249E+01 0.158E-05 0.222E-04 0.239E-05
0.243E+02 -.357E+02 0.373E+01 -.250E+02 0.387E+02 -.380E+01 0.783E+00 -.299E+01 0.647E-01 -.320E-04 0.975E-05 0.204E-05
0.280E+02 0.172E+02 -.261E+02 -.296E+02 -.186E+02 0.283E+02 0.160E+01 0.141E+01 -.223E+01 -.279E-04 0.400E-05 -.496E-05
0.223E+02 0.155E+02 0.365E+02 -.231E+02 -.168E+02 -.392E+02 0.771E+00 0.130E+01 0.268E+01 -.310E-04 0.190E-05 0.164E-04
-.123E+02 0.304E+02 0.288E+02 0.142E+02 -.310E+02 -.311E+02 -.189E+01 0.521E+00 0.233E+01 -.820E-05 -.323E-04 -.681E-05
0.248E+02 0.412E+02 0.522E+00 -.271E+02 -.432E+02 -.704E+00 0.232E+01 0.202E+01 0.187E+00 -.187E-05 -.230E-04 0.844E-05
-.114E+02 0.253E+02 -.370E+02 0.129E+02 -.258E+02 0.396E+02 -.155E+01 0.448E+00 -.265E+01 -.996E-05 -.445E-04 0.167E-04
0.296E+02 -.390E+02 0.992E+02 -.323E+02 0.411E+02 -.107E+03 0.262E+01 -.205E+01 0.761E+01 0.698E-04 -.408E-04 0.190E-03
-.164E+02 -.346E+02 0.361E+02 0.172E+02 0.372E+02 -.377E+02 -.736E+00 -.252E+01 0.156E+01 0.198E-04 -.415E-05 -.537E-04
-.252E+02 0.354E+02 0.315E+02 0.265E+02 -.378E+02 -.329E+02 -.127E+01 0.243E+01 0.135E+01 0.127E-04 0.132E-04 -.495E-04
-.278E+02 -.155E+02 0.275E+02 0.292E+02 0.161E+02 -.302E+02 -.138E+01 -.574E+00 0.265E+01 0.456E-04 0.945E-05 -.756E-05
-.296E+02 0.161E+02 -.242E+02 0.314E+02 -.180E+02 0.258E+02 -.179E+01 0.185E+01 -.164E+01 0.420E-04 0.168E-04 0.213E-04
-.957E+01 -.395E+02 -.221E+02 0.931E+01 0.421E+02 0.236E+02 0.267E+00 -.262E+01 -.152E+01 0.412E-04 0.576E-05 0.327E-04
0.215E+02 -.163E+02 -.301E+02 -.241E+02 0.180E+02 0.305E+02 0.257E+01 -.161E+01 -.448E+00 -.142E-05 -.145E-05 0.449E-04
-.161E+02 0.336E+01 -.451E+02 0.178E+02 -.313E+01 0.476E+02 -.168E+01 -.237E+00 -.250E+01 0.747E-05 0.459E-05 0.604E-04
0.413E+01 0.451E+02 -.151E+02 -.488E+01 -.481E+02 0.148E+02 0.755E+00 0.294E+01 0.364E+00 -.116E-04 -.105E-04 0.398E-04
0.243E+02 0.741E+02 0.422E+02 -.269E+02 -.802E+02 -.449E+02 0.272E+01 0.610E+01 0.273E+01 -.168E-05 0.120E-05 -.247E-04
0.303E+02 -.404E+02 0.649E+01 -.354E+02 0.454E+02 -.565E+01 0.508E+01 -.500E+01 -.842E+00 -.259E-04 0.104E-04 -.209E-04
-----------------------------------------------------------------------------------------------
0.263E+02 -.196E+01 0.152E+02 -.711E-13 -.355E-13 -.711E-14 -.263E+02 0.197E+01 -.152E+02 0.229E-03 0.124E-03 -.793E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.38179 5.48713 6.23889 0.034369 0.065848 0.003162
11.13536 5.93877 6.60843 0.019291 -0.003048 0.035018
8.86641 5.41653 5.01231 -0.002363 -0.034894 -0.015346
5.40278 6.87141 6.48970 -0.041398 -0.003215 0.075489
2.65587 5.61708 5.94739 -0.029624 0.020613 0.013774
5.05998 3.86710 6.29729 0.009840 -0.021192 0.029215
10.54987 5.72509 4.97236 -0.017168 -0.056608 -0.014935
12.68153 6.67412 6.93541 -0.017895 -0.001023 -0.005020
10.16679 5.33189 7.93348 0.024487 -0.002776 -0.025866
6.48547 7.13219 5.24907 0.029936 0.041715 -0.048333
4.52973 8.06712 6.64632 -0.043639 -0.007436 0.041960
6.30336 6.63913 7.65245 -0.037278 0.012516 -0.043868
2.29387 7.06472 5.91362 0.006177 -0.016045 -0.007531
1.88876 4.93039 7.02839 -0.012833 0.002903 -0.001712
2.29240 4.98453 4.64432 -0.005614 -0.008912 -0.017445
5.99125 3.61938 5.15532 -0.005095 -0.000771 -0.005535
3.92046 2.90666 6.20353 -0.000433 -0.006301 0.004421
5.80460 3.65466 7.57370 -0.001935 0.001762 -0.016874
6.15197 7.37013 4.36950 -0.055186 0.024396 0.002917
10.91607 6.96255 4.21762 0.014923 0.009172 -0.012423
11.16859 4.53249 4.31597 0.036308 0.008096 -0.002088
13.35140 6.94676 5.62669 0.005209 0.006674 -0.005615
13.55678 5.76739 7.73828 0.013466 -0.007816 0.006078
12.54932 7.96254 7.68303 0.001077 0.005892 0.005583
8.91744 6.11712 8.15533 -0.011743 0.008729 -0.001318
11.01366 5.46201 9.16201 0.005745 0.001597 0.004909
9.80181 3.89459 7.75656 0.000597 -0.007248 0.000262
8.48452 4.55969 4.62235 0.045471 0.010043 0.007920
8.14469 6.13242 5.12773 0.035311 -0.042672 -0.006802
-----------------------------------------------------------------------------------
total drift: 0.024874 0.006459 0.014387
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5845255707 eV
energy without entropy= -134.6036059005 energy(sigma->0) = -134.59088568
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.968 2.195 0.006 3.170
2 0.969 2.199 0.006 3.174
3 0.958 2.251 0.013 3.222
4 0.681 0.970 0.261 1.912
5 0.693 0.988 0.167 1.848
6 0.693 0.992 0.164 1.849
7 0.679 0.984 0.242 1.905
8 0.690 0.993 0.170 1.853
9 0.690 0.987 0.169 1.846
10 1.244 2.950 0.010 4.204
11 0.152 0.001 0.000 0.152
12 0.151 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 0.152 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.155 0.004 0.000 0.160
--------------------------------------------------
tot 11.14 15.53 1.21 27.89
total amount of memory used by VASP MPI-rank0 411360. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3193. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 151.101
User time (sec): 149.941
System time (sec): 1.160
Elapsed time (sec): 151.270
Maximum memory used (kb): 1206564.
Average memory used (kb): N/A
Minor page faults: 169010
Major page faults: 0
Voluntary context switches: 2500