./iterations/neb0_image06_iter6_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 21:46:17
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.286 0.462 0.520- 4 1.74 5 1.76 6 1.76
2 0.748 0.491 0.550- 8 1.74 9 1.75 7 1.75
3 0.596 0.448 0.417- 28 1.02 29 1.02 7 1.71
4 0.355 0.577 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.171 0.473 0.496- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.331 0.327 0.525- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.708 0.473 0.414- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.851 0.552 0.577- 23 1.50 24 1.50 22 1.50 2 1.74
9 0.684 0.440 0.661- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.428 0.597 0.438- 19 0.97 4 1.67
11 0.296 0.677 0.554- 4 1.49
12 0.414 0.558 0.638- 4 1.49
13 0.147 0.593 0.493- 5 1.49
14 0.120 0.415 0.586- 5 1.49
15 0.147 0.420 0.388- 5 1.49
16 0.393 0.306 0.430- 6 1.49
17 0.255 0.247 0.517- 6 1.49
18 0.381 0.309 0.632- 6 1.49
19 0.405 0.618 0.365- 10 0.97
20 0.733 0.576 0.351- 7 1.50
21 0.750 0.374 0.359- 7 1.50
22 0.896 0.575 0.468- 8 1.50
23 0.910 0.476 0.644- 8 1.50
24 0.842 0.659 0.640- 8 1.50
25 0.600 0.506 0.679- 9 1.49
26 0.740 0.451 0.763- 9 1.50
27 0.659 0.320 0.646- 9 1.49
28 0.571 0.377 0.385- 3 1.02
29 0.548 0.507 0.427- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.286093840 0.462079160 0.520307090
0.748030010 0.490603060 0.550252230
0.596103710 0.448061020 0.417190580
0.354676360 0.576888640 0.540937200
0.170870270 0.472694800 0.496186680
0.331145530 0.326921990 0.525331640
0.708468830 0.473127110 0.413964830
0.851161640 0.551852360 0.577433420
0.683507210 0.440027150 0.660699450
0.427738980 0.596733450 0.437696760
0.296312010 0.676515080 0.553910290
0.414025830 0.557831660 0.638257260
0.146708560 0.593158200 0.493478680
0.119800440 0.415400740 0.586282410
0.146605810 0.419980150 0.387516460
0.393340750 0.306324470 0.430254740
0.255184520 0.246843800 0.517391660
0.380715000 0.309167800 0.631641390
0.404703730 0.618198850 0.365183860
0.733406060 0.576051020 0.350887480
0.749665860 0.373634720 0.359436860
0.895891210 0.574542520 0.468377310
0.909566670 0.476300960 0.644411650
0.842384480 0.659263510 0.639685190
0.600175240 0.505576480 0.679087380
0.740072600 0.450913570 0.763034340
0.659231340 0.320263970 0.645779020
0.570857540 0.376525340 0.384892790
0.547989920 0.507486780 0.426911910
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)
0.28609384 0.46207916 0.52030709
0.74803001 0.49060306 0.55025223
0.59610371 0.44806102 0.41719058
0.35467636 0.57688864 0.54093720
0.17087027 0.47269480 0.49618668
0.33114553 0.32692199 0.52533164
0.70846883 0.47312711 0.41396483
0.85116164 0.55185236 0.57743342
0.68350721 0.44002715 0.66069945
0.42773898 0.59673345 0.43769676
0.29631201 0.67651508 0.55391029
0.41402583 0.55783166 0.63825726
0.14670856 0.59315820 0.49347868
0.11980044 0.41540074 0.58628241
0.14660581 0.41998015 0.38751646
0.39334075 0.30632447 0.43025474
0.25518452 0.24684380 0.51739166
0.38071500 0.30916780 0.63164139
0.40470373 0.61819885 0.36518386
0.73340606 0.57605102 0.35088748
0.74966586 0.37363472 0.35943686
0.89589121 0.57454252 0.46837731
0.90956667 0.47630096 0.64441165
0.84238448 0.65926351 0.63968519
0.60017524 0.50557648 0.67908738
0.74007260 0.45091357 0.76303434
0.65923134 0.32026397 0.64577902
0.57085754 0.37652534 0.38489279
0.54798992 0.50748678 0.42691191
position of ions in cartesian coordinates (Angst):
4.29140760 5.54494992 6.24368508
11.22045015 5.88723672 6.60302676
8.94155565 5.37673224 5.00628696
5.32014540 6.92266368 6.49124640
2.56305405 5.67233760 5.95424016
4.96718295 3.92306388 6.30397968
10.62703245 5.67752532 4.96757796
12.76742460 6.62222832 6.92920104
10.25260815 5.28032580 7.92839340
6.41608470 7.16080140 5.25236112
4.44468015 8.11818096 6.64692348
6.21038745 6.69397992 7.65908712
2.20062840 7.11789840 5.92174416
1.79700660 4.98480888 7.03538892
2.19908715 5.03976180 4.65019752
5.90011125 3.67589364 5.16305688
3.82776780 2.96212560 6.20869992
5.71072500 3.71001360 7.57969668
6.07055595 7.41838620 4.38220632
11.00109090 6.91261224 4.21064976
11.24498790 4.48361664 4.31324232
13.43836815 6.89451024 5.62052772
13.64350005 5.71561152 7.73293980
12.63576720 7.91116212 7.67622228
9.00262860 6.06691776 8.14904856
11.10108900 5.41096284 9.15641208
9.88847010 3.84316764 7.74934824
8.56286310 4.51830408 4.61871348
8.21984880 6.08984136 5.12294292
--------------------------------------------------------------------------------------------------------
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 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. 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 4332 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4051629E+03 (-0.1590488E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3353.66128423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59625922
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03017972
eigenvalues EBANDS = -341.66874905
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.16291049 eV
energy without entropy = 405.19309021 energy(sigma->0) = 405.17297040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4176268E+03 (-0.3986421E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3353.66128423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59625922
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00438493
eigenvalues EBANDS = -759.33009158
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.46386739 eV
energy without entropy = -12.46825231 energy(sigma->0) = -12.46532903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1279143E+03 (-0.1272516E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3353.66128423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59625922
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01522874
eigenvalues EBANDS = -887.25519637
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.37812837 eV
energy without entropy = -140.39335711 energy(sigma->0) = -140.38320462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8600787E+01 (-0.8581365E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3353.66128423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59625922
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01902295
eigenvalues EBANDS = -895.85977770
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.97891548 eV
energy without entropy = -148.99793844 energy(sigma->0) = -148.98525647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2346795E+00 (-0.2345546E+00)
number of electron 63.9999995 magnetization
augmentation part 1.0278541 magnetization
Broyden mixing:
rms(total) = 0.24760E+01 rms(broyden)= 0.24748E+01
rms(prec ) = 0.27895E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3353.66128423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59625922
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01925919
eigenvalues EBANDS = -896.09469348
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.21359502 eV
energy without entropy = -149.23285422 energy(sigma->0) = -149.22001475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1234968E+02 (-0.3704389E+01)
number of electron 63.9999999 magnetization
augmentation part 0.5853293 magnetization
Broyden mixing:
rms(total) = 0.13069E+01 rms(broyden)= 0.13067E+01
rms(prec ) = 0.13994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2696
1.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3466.86379932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.41647966
PAW double counting = 3164.37684660 -3065.67538498
entropy T*S EENTRO = 0.02452582
eigenvalues EBANDS = -777.05006082
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.86391888 eV
energy without entropy = -136.88844469 energy(sigma->0) = -136.87209415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1463056E+01 (-0.4726080E+00)
number of electron 64.0000000 magnetization
augmentation part 0.4630406 magnetization
Broyden mixing:
rms(total) = 0.59963E+00 rms(broyden)= 0.59942E+00
rms(prec ) = 0.66211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
1.2557 1.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3511.13556431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.18022360
PAW double counting = 5303.50420899 -5205.28908642
entropy T*S EENTRO = 0.02153934
eigenvalues EBANDS = -734.58965870
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.40086333 eV
energy without entropy = -135.42240267 energy(sigma->0) = -135.40804311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6302064E+00 (-0.9241654E-01)
number of electron 63.9999999 magnetization
augmentation part 0.4940587 magnetization
Broyden mixing:
rms(total) = 0.20697E+00 rms(broyden)= 0.20695E+00
rms(prec ) = 0.24814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4866
2.2264 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3531.87740818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.03768775
PAW double counting = 6198.40199426 -6100.38818136
entropy T*S EENTRO = 0.01937488
eigenvalues EBANDS = -714.87159840
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.77065688 eV
energy without entropy = -134.79003177 energy(sigma->0) = -134.77711518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1582122E+00 (-0.2795422E-01)
number of electron 63.9999999 magnetization
augmentation part 0.4991148 magnetization
Broyden mixing:
rms(total) = 0.58841E-01 rms(broyden)= 0.58795E-01
rms(prec ) = 0.95116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
2.2080 1.1621 1.1621 0.9993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3553.52119447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.53480880
PAW double counting = 6655.68046992 -6557.80375572
entropy T*S EENTRO = 0.01859410
eigenvalues EBANDS = -694.42884151
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.61244471 eV
energy without entropy = -134.63103881 energy(sigma->0) = -134.61864274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2061947E-01 (-0.5038488E-02)
number of electron 63.9999999 magnetization
augmentation part 0.4928599 magnetization
Broyden mixing:
rms(total) = 0.39998E-01 rms(broyden)= 0.39981E-01
rms(prec ) = 0.68103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
2.0810 2.0810 0.9632 1.1776 1.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3560.96922544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.81824847
PAW double counting = 6651.72506675 -6553.83993366
entropy T*S EENTRO = 0.01819540
eigenvalues EBANDS = -687.25165092
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59182524 eV
energy without entropy = -134.61002064 energy(sigma->0) = -134.59789037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9631448E-02 (-0.9790731E-03)
number of electron 63.9999999 magnetization
augmentation part 0.4928404 magnetization
Broyden mixing:
rms(total) = 0.16221E-01 rms(broyden)= 0.16217E-01
rms(prec ) = 0.41581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.4861 2.4861 1.0089 1.0089 1.1305 1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3566.64738281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.96316105
PAW double counting = 6610.90242931 -6512.98161289
entropy T*S EENTRO = 0.01896798
eigenvalues EBANDS = -681.74523061
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58219379 eV
energy without entropy = -134.60116178 energy(sigma->0) = -134.58851645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.4797625E-02 (-0.7497774E-03)
number of electron 63.9999999 magnetization
augmentation part 0.4927857 magnetization
Broyden mixing:
rms(total) = 0.13042E-01 rms(broyden)= 0.13040E-01
rms(prec ) = 0.27961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6149
3.0297 2.5404 0.9513 1.2132 1.2132 1.1782 1.1782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3572.72284377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15327927
PAW double counting = 6602.57973090 -6504.64425204
entropy T*S EENTRO = 0.01891850
eigenvalues EBANDS = -675.86970319
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57739617 eV
energy without entropy = -134.59631467 energy(sigma->0) = -134.58370234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.4555372E-02 (-0.6386740E-03)
number of electron 63.9999999 magnetization
augmentation part 0.4919755 magnetization
Broyden mixing:
rms(total) = 0.10777E-01 rms(broyden)= 0.10772E-01
rms(prec ) = 0.17865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7212
3.7845 2.3690 2.3690 0.9680 1.1149 1.1149 1.0245 1.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3576.96044884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21153928
PAW double counting = 6578.55425115 -6480.60544618
entropy T*S EENTRO = 0.01828202
eigenvalues EBANDS = -671.70760314
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58195154 eV
energy without entropy = -134.60023356 energy(sigma->0) = -134.58804555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6248234E-02 (-0.2686559E-03)
number of electron 63.9999999 magnetization
augmentation part 0.4927123 magnetization
Broyden mixing:
rms(total) = 0.57936E-02 rms(broyden)= 0.57900E-02
rms(prec ) = 0.95346E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7751
4.7474 2.4355 2.4355 1.0418 1.0418 1.1988 1.1988 0.9159 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3579.33646198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24887780
PAW double counting = 6582.63774470 -6484.68871918
entropy T*S EENTRO = 0.01867090
eigenvalues EBANDS = -669.37578617
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58819977 eV
energy without entropy = -134.60687067 energy(sigma->0) = -134.59442341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3919182E-02 (-0.1365751E-03)
number of electron 63.9999999 magnetization
augmentation part 0.4933507 magnetization
Broyden mixing:
rms(total) = 0.52663E-02 rms(broyden)= 0.52624E-02
rms(prec ) = 0.77216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7658
5.3113 2.4696 2.3571 1.1946 1.1946 1.0990 1.0990 0.9696 0.9816 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3579.91578000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24247735
PAW double counting = 6580.20489607 -6482.25633524
entropy T*S EENTRO = 0.01883817
eigenvalues EBANDS = -668.79368946
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59211896 eV
energy without entropy = -134.61095712 energy(sigma->0) = -134.59839834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3914434E-02 (-0.3952511E-04)
number of electron 63.9999999 magnetization
augmentation part 0.4930718 magnetization
Broyden mixing:
rms(total) = 0.25513E-02 rms(broyden)= 0.25499E-02
rms(prec ) = 0.45916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8672
6.1021 2.9108 2.1497 1.9566 1.2223 1.2223 1.0983 0.9412 0.9412 0.9972
0.9972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3580.06835977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.23042220
PAW double counting = 6583.64202608 -6485.69359718
entropy T*S EENTRO = 0.01866543
eigenvalues EBANDS = -668.63266431
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59603339 eV
energy without entropy = -134.61469882 energy(sigma->0) = -134.60225520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3355257E-02 (-0.2933291E-04)
number of electron 63.9999999 magnetization
augmentation part 0.4928419 magnetization
Broyden mixing:
rms(total) = 0.14583E-02 rms(broyden)= 0.14578E-02
rms(prec ) = 0.27122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
7.0767 3.2304 2.2930 2.2930 1.1928 1.1928 1.1904 1.1904 0.9530 0.9530
0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3580.23261824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22117297
PAW double counting = 6585.92069457 -6487.97321682
entropy T*S EENTRO = 0.01871102
eigenvalues EBANDS = -668.46160631
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59938865 eV
energy without entropy = -134.61809966 energy(sigma->0) = -134.60562565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1736087E-02 (-0.1552519E-04)
number of electron 63.9999999 magnetization
augmentation part 0.4926117 magnetization
Broyden mixing:
rms(total) = 0.12885E-02 rms(broyden)= 0.12881E-02
rms(prec ) = 0.19574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9753
7.4468 3.5751 2.3448 2.3448 1.3993 1.3993 0.9936 0.9936 1.1554 1.1554
1.0063 0.9323 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3580.36024159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22159719
PAW double counting = 6586.79767159 -6488.85083848
entropy T*S EENTRO = 0.01869489
eigenvalues EBANDS = -668.33548250
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60112473 eV
energy without entropy = -134.61981962 energy(sigma->0) = -134.60735636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8998017E-03 (-0.5998666E-05)
number of electron 63.9999999 magnetization
augmentation part 0.4927510 magnetization
Broyden mixing:
rms(total) = 0.54822E-03 rms(broyden)= 0.54761E-03
rms(prec ) = 0.97335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0695
8.1939 4.3467 2.6765 2.3478 1.5608 1.5608 0.9841 0.9841 1.1236 1.1236
1.1079 1.1079 0.9552 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3580.32939877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21818127
PAW double counting = 6584.48724897 -6486.53987064
entropy T*S EENTRO = 0.01868575
eigenvalues EBANDS = -668.36434528
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60202454 eV
energy without entropy = -134.62071029 energy(sigma->0) = -134.60825312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.4358280E-03 (-0.3457131E-05)
number of electron 63.9999999 magnetization
augmentation part 0.4928035 magnetization
Broyden mixing:
rms(total) = 0.57336E-03 rms(broyden)= 0.57313E-03
rms(prec ) = 0.74555E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1016
8.3120 4.9824 2.8657 2.5225 2.0850 0.9944 0.9944 1.2756 1.2756 1.1485
1.1485 1.0814 0.9322 0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3580.35572938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21914404
PAW double counting = 6583.88649699 -6485.93906284
entropy T*S EENTRO = 0.01870163
eigenvalues EBANDS = -668.33948497
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60246036 eV
energy without entropy = -134.62116200 energy(sigma->0) = -134.60869424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1569048E-03 (-0.7424805E-06)
number of electron 63.9999999 magnetization
augmentation part 0.4927789 magnetization
Broyden mixing:
rms(total) = 0.40773E-03 rms(broyden)= 0.40761E-03
rms(prec ) = 0.49379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1492
8.5803 5.5469 3.1195 2.4923 2.2808 1.4654 1.4654 0.9824 0.9824 1.3735
1.1010 1.1010 1.0184 1.0184 0.9295 0.9295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3580.36503667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21962342
PAW double counting = 6583.74266508 -6485.79505708
entropy T*S EENTRO = 0.01871244
eigenvalues EBANDS = -668.33099862
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60261727 eV
energy without entropy = -134.62132971 energy(sigma->0) = -134.60885475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.6922732E-04 (-0.1174563E-05)
number of electron 63.9999999 magnetization
augmentation part 0.4927619 magnetization
Broyden mixing:
rms(total) = 0.41628E-03 rms(broyden)= 0.41606E-03
rms(prec ) = 0.47992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0932
8.5955 5.7588 3.1052 2.3186 2.2683 2.2683 0.9859 0.9859 1.0589 1.0589
1.2055 1.2055 1.1864 0.9413 0.9580 0.9580 0.7249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3580.37220413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21978436
PAW double counting = 6584.58335501 -6486.63574426
entropy T*S EENTRO = 0.01869627
eigenvalues EBANDS = -668.32404792
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60268650 eV
energy without entropy = -134.62138276 energy(sigma->0) = -134.60891858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8479648E-05 (-0.2440666E-06)
number of electron 63.9999999 magnetization
augmentation part 0.4927619 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1840.26148273
-Hartree energ DENC = -3580.37431634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.21979500
PAW double counting = 6584.71125437 -6486.76373578
entropy T*S EENTRO = 0.01868815
eigenvalues EBANDS = -668.32185453
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60269498 eV
energy without entropy = -134.62138312 energy(sigma->0) = -134.60892436
--------------------------------------------------------------------------------------------------------
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 -72.4514 2 -71.8434 3 -71.9752 4 -93.3786 5 -93.0135
6 -93.0943 7 -92.6282 8 -92.6101 9 -92.5452 10 -80.3267
11 -40.2463 12 -40.1648 13 -40.2403 14 -40.0925 15 -40.1038
16 -40.2165 17 -40.3438 18 -40.2274 19 -44.6326 20 -39.5711
21 -39.5813 22 -39.8656 23 -39.7587 24 -39.7385 25 -39.6537
26 -39.7161 27 -39.7091 28 -42.7396 29 -42.3942
E-fermi : -4.9796 XC(G=0): -1.8624 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6805 2.00000
2 -20.2057 2.00000
3 -20.1887 2.00000
4 -19.4788 2.00000
5 -13.6586 2.00000
6 -13.0666 2.00000
7 -12.6561 2.00000
8 -12.6087 2.00000
9 -12.2692 2.00000
10 -11.2785 2.00000
11 -11.0967 2.00000
12 -10.8015 2.00000
13 -9.4357 2.00000
14 -9.2536 2.00000
15 -9.1526 2.00000
16 -8.8241 2.00000
17 -8.7976 2.00000
18 -8.3333 2.00000
19 -8.2741 2.00000
20 -7.9369 2.00000
21 -7.8794 2.00000
22 -7.6833 2.00000
23 -7.4814 2.00000
24 -7.3389 2.00000
25 -7.2562 2.00000
26 -7.1658 2.00000
27 -7.0952 2.00000
28 -6.9851 2.00000
29 -6.9053 2.00000
30 -5.8918 2.00000
31 -5.3443 2.02710
32 -5.1370 1.97332
33 -0.6245 -0.00000
34 -0.3596 -0.00000
35 -0.0855 -0.00000
36 0.0956 -0.00000
37 0.2539 -0.00000
38 0.4075 0.00000
39 0.5132 0.00000
40 0.6554 0.00000
41 0.7252 0.00000
42 0.7647 0.00000
43 0.9102 0.00000
44 0.9450 0.00000
45 1.0327 0.00000
46 1.1118 0.00000
47 1.2067 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6804 2.00000
2 -20.2056 2.00000
3 -20.1887 2.00000
4 -19.4788 2.00000
5 -13.6586 2.00000
6 -13.0666 2.00000
7 -12.6561 2.00000
8 -12.6087 2.00000
9 -12.2691 2.00000
10 -11.2783 2.00000
11 -11.0965 2.00000
12 -10.8014 2.00000
13 -9.4356 2.00000
14 -9.2534 2.00000
15 -9.1524 2.00000
16 -8.8240 2.00000
17 -8.7975 2.00000
18 -8.3333 2.00000
19 -8.2740 2.00000
20 -7.9369 2.00000
21 -7.8794 2.00000
22 -7.6833 2.00000
23 -7.4811 2.00000
24 -7.3386 2.00000
25 -7.2561 2.00000
26 -7.1658 2.00000
27 -7.0951 2.00000
28 -6.9851 2.00000
29 -6.9052 2.00000
30 -5.8916 2.00000
31 -5.3439 2.02723
32 -5.1369 1.97294
33 -0.6334 -0.00000
34 -0.2829 -0.00000
35 -0.0505 -0.00000
36 0.1138 -0.00000
37 0.1845 -0.00000
38 0.4474 0.00000
39 0.5080 0.00000
40 0.6974 0.00000
41 0.7795 0.00000
42 0.7991 0.00000
43 0.8512 0.00000
44 0.9112 0.00000
45 0.9734 0.00000
46 1.0328 0.00000
47 1.1629 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6804 2.00000
2 -20.2056 2.00000
3 -20.1887 2.00000
4 -19.4788 2.00000
5 -13.6585 2.00000
6 -13.0666 2.00000
7 -12.6561 2.00000
8 -12.6087 2.00000
9 -12.2691 2.00000
10 -11.2783 2.00000
11 -11.0965 2.00000
12 -10.8015 2.00000
13 -9.4355 2.00000
14 -9.2535 2.00000
15 -9.1525 2.00000
16 -8.8240 2.00000
17 -8.7974 2.00000
18 -8.3333 2.00000
19 -8.2741 2.00000
20 -7.9368 2.00000
21 -7.8793 2.00000
22 -7.6833 2.00000
23 -7.4812 2.00000
24 -7.3388 2.00000
25 -7.2561 2.00000
26 -7.1659 2.00000
27 -7.0954 2.00000
28 -6.9850 2.00000
29 -6.9053 2.00000
30 -5.8914 2.00000
31 -5.3437 2.02730
32 -5.1367 1.97253
33 -0.6332 -0.00000
34 -0.3543 -0.00000
35 0.0014 -0.00000
36 0.1217 -0.00000
37 0.2682 -0.00000
38 0.3942 0.00000
39 0.5192 0.00000
40 0.5873 0.00000
41 0.6829 0.00000
42 0.7568 0.00000
43 0.8576 0.00000
44 1.0322 0.00000
45 1.0368 0.00000
46 1.1186 0.00000
47 1.1588 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6803 2.00000
2 -20.2056 2.00000
3 -20.1887 2.00000
4 -19.4787 2.00000
5 -13.6584 2.00000
6 -13.0666 2.00000
7 -12.6560 2.00000
8 -12.6087 2.00000
9 -12.2691 2.00000
10 -11.2781 2.00000
11 -11.0963 2.00000
12 -10.8013 2.00000
13 -9.4355 2.00000
14 -9.2533 2.00000
15 -9.1524 2.00000
16 -8.8239 2.00000
17 -8.7973 2.00000
18 -8.3332 2.00000
19 -8.2739 2.00000
20 -7.9368 2.00000
21 -7.8794 2.00000
22 -7.6833 2.00000
23 -7.4811 2.00000
24 -7.3386 2.00000
25 -7.2560 2.00000
26 -7.1659 2.00000
27 -7.0953 2.00000
28 -6.9850 2.00000
29 -6.9053 2.00000
30 -5.8914 2.00000
31 -5.3436 2.02735
32 -5.1366 1.97224
33 -0.6404 -0.00000
34 -0.2922 -0.00000
35 0.0271 -0.00000
36 0.1651 -0.00000
37 0.2364 -0.00000
38 0.4313 0.00000
39 0.5200 0.00000
40 0.5848 0.00000
41 0.7262 0.00000
42 0.8084 0.00000
43 0.8764 0.00000
44 0.9353 0.00000
45 0.9952 0.00000
46 1.0262 0.00000
47 1.0751 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.802 16.571 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.571 19.897 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 -0.000 -7.152 -0.002 -0.001 -9.879 -0.004 -0.002
-0.000 -0.000 -0.002 -7.103 -0.008 -0.004 -9.802 -0.013
-0.000 -0.000 -0.001 -0.008 -7.152 -0.002 -0.013 -9.878
0.000 0.001 -9.879 -0.004 -0.002 -12.988 -0.006 -0.003
-0.000 -0.000 -0.004 -9.802 -0.013 -0.006 -12.870 -0.021
-0.000 -0.000 -0.002 -0.013 -9.878 -0.003 -0.021 -12.988
total augmentation occupancy for first ion, spin component: 1
7.506 -3.432 -0.015 0.003 0.019 0.003 -0.003 -0.007
-3.432 1.646 0.024 0.001 -0.012 -0.003 0.002 0.005
-0.015 0.024 2.360 0.014 0.023 -0.432 -0.009 -0.006
0.003 0.001 0.014 2.059 0.055 -0.009 -0.243 -0.033
0.019 -0.012 0.023 0.055 2.350 -0.006 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002
-0.003 0.002 -0.009 -0.243 -0.033 0.003 0.033 0.010
-0.007 0.005 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2181.86741 -166.96207 -174.64578 185.68803 -68.28493 27.17328
Hartree 2515.26543 544.20019 520.90303 99.04813 -53.05581 19.06837
E(xc) -230.19324 -230.87474 -230.82468 0.15264 -0.01840 0.11508
Local -5337.17876 -1031.71889 -999.58908 -280.96798 121.70601 -41.24253
n-local 108.89297 106.64205 104.35494 1.47376 0.63775 0.39790
augment -20.34718 -20.05340 -20.90888 0.06312 0.22525 -0.27781
Kinetic 772.98335 790.09134 791.96884 -5.45918 -1.19860 -5.24651
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2407206 -3.2062347 -3.2723168 -0.0014739 0.0112687 -0.0122184
in kB -2.4038005 -2.3782206 -2.4272369 -0.0010933 0.0083585 -0.0090630
external PRESSURE = -2.4030860 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
-----------------------------------------------------------------------------------------------
0.638E+02 0.247E+02 -.187E+02 -.639E+02 -.234E+02 0.189E+02 0.511E-01 -.126E+01 -.206E+00 -.285E-03 0.840E-03 0.666E-04
-.596E+02 -.997E+01 -.284E+02 0.588E+02 0.104E+02 0.271E+02 0.800E+00 -.444E+00 0.130E+01 0.636E-03 0.268E-03 0.173E-03
0.163E+02 0.458E+02 0.686E+02 -.105E+02 -.452E+02 -.619E+02 -.581E+01 -.546E+00 -.664E+01 -.537E-03 -.873E-03 -.331E-03
0.342E+02 -.956E+02 -.102E+03 -.349E+02 0.967E+02 0.105E+03 0.743E+00 -.107E+01 -.257E+01 -.238E-02 -.117E-02 0.642E-03
0.123E+03 -.300E+01 0.196E+02 -.126E+03 0.346E+01 -.200E+02 0.250E+01 -.464E+00 0.386E+00 0.135E-02 0.102E-03 0.237E-03
-.770E+01 0.141E+03 -.143E+02 0.828E+01 -.143E+03 0.145E+02 -.587E+00 0.211E+01 -.231E+00 -.808E-03 0.121E-02 0.284E-04
-.764E+02 0.131E+01 0.120E+03 0.760E+02 -.175E+01 -.123E+03 0.418E+00 0.452E+00 0.222E+01 0.914E-03 0.174E-03 0.135E-02
-.111E+03 -.604E+02 -.332E+02 0.112E+03 0.610E+02 0.333E+02 -.181E+01 -.665E+00 -.866E-01 -.104E-02 -.587E-03 -.147E-03
0.260E+02 0.479E+02 -.128E+03 -.266E+02 -.485E+02 0.130E+03 0.558E+00 0.633E+00 -.234E+01 0.110E-02 0.519E-03 -.741E-03
-.589E+02 -.119E+03 0.812E+02 0.926E+02 0.113E+03 -.678E+02 -.337E+02 0.540E+01 -.134E+02 -.245E-02 0.542E-03 -.131E-02
0.235E+02 -.465E+02 -.139E+02 -.253E+02 0.490E+02 0.143E+02 0.183E+01 -.253E+01 -.346E+00 -.115E-03 -.103E-03 0.159E-04
-.142E+02 -.806E+01 -.477E+02 0.162E+02 0.758E+01 0.503E+02 -.192E+01 0.476E+00 -.252E+01 -.184E-03 -.280E-05 0.906E-04
0.233E+02 -.360E+02 0.377E+01 -.241E+02 0.390E+02 -.384E+01 0.786E+00 -.300E+01 0.625E-01 0.424E-04 0.164E-04 0.166E-04
0.268E+02 0.173E+02 -.261E+02 -.284E+02 -.187E+02 0.284E+02 0.160E+01 0.142E+01 -.223E+01 0.119E-04 0.227E-04 0.303E-04
0.214E+02 0.154E+02 0.367E+02 -.222E+02 -.167E+02 -.393E+02 0.770E+00 0.129E+01 0.267E+01 0.102E-04 0.220E-04 0.303E-04
-.129E+02 0.297E+02 0.287E+02 0.148E+02 -.302E+02 -.310E+02 -.190E+01 0.515E+00 0.233E+01 -.631E-04 -.386E-04 -.598E-04
0.243E+02 0.411E+02 0.573E+00 -.266E+02 -.431E+02 -.756E+00 0.232E+01 0.202E+01 0.191E+00 -.234E-04 0.335E-04 0.191E-04
-.119E+02 0.249E+02 -.369E+02 0.134E+02 -.253E+02 0.395E+02 -.155E+01 0.449E+00 -.265E+01 -.686E-04 -.398E-04 0.877E-04
0.292E+02 -.400E+02 0.977E+02 -.319E+02 0.422E+02 -.105E+03 0.271E+01 -.221E+01 0.751E+01 -.561E-03 0.294E-03 -.941E-03
-.157E+02 -.344E+02 0.360E+02 0.165E+02 0.369E+02 -.376E+02 -.752E+00 -.251E+01 0.157E+01 0.133E-03 0.117E-03 -.463E-04
-.244E+02 0.354E+02 0.314E+02 0.257E+02 -.378E+02 -.328E+02 -.128E+01 0.243E+01 0.134E+01 0.135E-03 -.810E-04 -.424E-04
-.266E+02 -.155E+02 0.276E+02 0.280E+02 0.161E+02 -.303E+02 -.138E+01 -.573E+00 0.265E+01 0.759E-04 0.516E-05 -.733E-04
-.286E+02 0.162E+02 -.244E+02 0.304E+02 -.181E+02 0.261E+02 -.179E+01 0.185E+01 -.164E+01 0.703E-04 -.490E-04 0.538E-04
-.889E+01 -.395E+02 -.221E+02 0.862E+01 0.421E+02 0.237E+02 0.265E+00 -.263E+01 -.152E+01 0.184E-04 0.459E-04 0.956E-04
0.225E+02 -.161E+02 -.292E+02 -.250E+02 0.177E+02 0.297E+02 0.256E+01 -.161E+01 -.444E+00 -.132E-04 0.935E-04 0.117E-03
-.156E+02 0.342E+01 -.449E+02 0.173E+02 -.319E+01 0.474E+02 -.168E+01 -.239E+00 -.250E+01 0.101E-03 0.350E-04 0.103E-03
0.495E+01 0.450E+02 -.147E+02 -.571E+01 -.479E+02 0.144E+02 0.754E+00 0.294E+01 0.367E+00 0.201E-04 -.106E-03 0.595E-04
0.255E+02 0.737E+02 0.413E+02 -.282E+02 -.799E+02 -.441E+02 0.271E+01 0.614E+01 0.272E+01 -.470E-04 -.105E-03 -.628E-04
0.345E+02 -.420E+02 0.555E+01 -.396E+02 0.470E+02 -.470E+01 0.513E+01 -.502E+01 -.858E+00 0.100E-03 -.125E-03 -.556E-04
-----------------------------------------------------------------------------------------------
0.276E+02 -.336E+01 0.148E+02 0.782E-13 0.128E-12 -.799E-14 -.276E+02 0.336E+01 -.148E+02 -.387E-02 0.106E-02 -.595E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.29141 5.54495 6.24369 -0.021770 -0.008914 0.002562
11.22045 5.88724 6.60303 -0.001567 -0.002300 0.000284
8.94156 5.37673 5.00629 -0.025914 -0.007565 -0.001959
5.32015 6.92266 6.49125 0.015428 0.014152 -0.018558
2.56305 5.67234 5.95424 0.015242 -0.007479 -0.005133
4.96718 3.92306 6.30398 -0.001389 0.004781 -0.009141
10.62703 5.67753 4.96758 0.026656 0.007038 0.000363
12.76742 6.62223 6.92920 -0.005699 -0.003065 -0.007097
10.25261 5.28033 7.92839 0.004163 0.009277 -0.000546
6.41608 7.16080 5.25236 -0.017027 0.006760 0.023246
4.44468 8.11818 6.64692 -0.007484 0.001539 0.010410
6.21039 6.69398 7.65909 0.001117 -0.002578 0.002314
2.20063 7.11790 5.92174 -0.002658 0.015142 -0.007943
1.79701 4.98481 7.03539 -0.007212 0.001459 -0.000602
2.19909 5.03976 4.65020 -0.000583 -0.003402 -0.001449
5.90011 3.67589 5.16306 -0.002663 -0.004004 -0.000986
3.82777 2.96213 6.20870 0.003201 -0.000124 0.007956
5.71073 3.71001 7.57970 0.006378 -0.000965 0.004631
6.07056 7.41839 4.38221 -0.005835 0.005235 0.001407
11.00109 6.91261 4.21065 0.003863 -0.005403 0.003695
11.24499 4.48362 4.31324 0.006920 -0.000716 -0.004845
13.43837 6.89451 5.62053 0.002031 0.004485 -0.001110
13.64350 5.71561 7.73294 0.000968 -0.001374 -0.002175
12.63577 7.91116 7.67622 0.000070 0.003141 0.005678
9.00263 6.06692 8.14905 0.000360 -0.002350 -0.001916
11.10109 5.41096 9.15641 -0.002681 -0.002420 -0.001105
9.88847 3.84317 7.74935 0.000469 -0.007977 0.002641
8.56286 4.51830 4.61871 0.007064 -0.006528 0.001705
8.21985 6.08984 5.12294 0.008552 -0.005846 -0.002327
-----------------------------------------------------------------------------------
total drift: -0.010773 0.005496 -0.010957
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.6026949750 eV
energy without entropy= -134.6213831234 energy(sigma->0) = -134.60892436
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.194 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.957 2.252 0.013 3.222
4 0.681 0.969 0.260 1.911
5 0.693 0.988 0.166 1.847
6 0.693 0.992 0.164 1.849
7 0.679 0.983 0.241 1.903
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.245 2.944 0.010 4.199
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.156 0.004 0.000 0.161
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 142.946
User time (sec): 141.822
System time (sec): 1.124
Elapsed time (sec): 143.120
Maximum memory used (kb): 1197152.
Average memory used (kb): N/A
Minor page faults: 151217
Major page faults: 0
Voluntary context switches: 3037