./neb0_image07_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 22:27:58
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- 12 1.49 11 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- 21 1.50 20 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)
0.292152240 0.457327980 0.519922260
0.742369040 0.494892860 0.550742260
0.591035910 0.451361230 0.417682740
0.360183250 0.572637420 0.540828520
0.177037520 0.468092110 0.495624330
0.337343660 0.322234440 0.524799220
0.703309940 0.477046100 0.414342300
0.845425280 0.556185730 0.577950730
0.677789570 0.444323500 0.661111640
0.432460560 0.594359290 0.437369200
0.301914660 0.672263290 0.553943210
0.420198650 0.553265130 0.637664520
0.152938860 0.588708760 0.492792790
0.125906890 0.410859970 0.585706870
0.152828500 0.415359640 0.386998510
0.399423120 0.301608410 0.429600980
0.261364990 0.242196330 0.516964100
0.386987750 0.304548990 0.631131470
0.410060400 0.614205730 0.364133690
0.727748340 0.580237900 0.351446720
0.744614230 0.377704160 0.359655660
0.890091750 0.578912780 0.468877680
0.903793600 0.480606920 0.644868700
0.836611630 0.663566710 0.640264070
0.594473700 0.509781700 0.679606730
0.734247060 0.455177960 0.763511190
0.653446790 0.324539200 0.646375130
0.565672750 0.379955830 0.385191940
0.543003300 0.511008260 0.427313410
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)
0.29215224 0.45732798 0.51992226
0.74236904 0.49489286 0.55074226
0.59103591 0.45136123 0.41768274
0.36018325 0.57263742 0.54082852
0.17703752 0.46809211 0.49562433
0.33734366 0.32223444 0.52479922
0.70330994 0.47704610 0.41434230
0.84542528 0.55618573 0.57795073
0.67778957 0.44432350 0.66111164
0.43246056 0.59435929 0.43736920
0.30191466 0.67226329 0.55394321
0.42019865 0.55326513 0.63766452
0.15293886 0.58870876 0.49279279
0.12590689 0.41085997 0.58570687
0.15282850 0.41535964 0.38699851
0.39942312 0.30160841 0.42960098
0.26136499 0.24219633 0.51696410
0.38698775 0.30454899 0.63113147
0.41006040 0.61420573 0.36413369
0.72774834 0.58023790 0.35144672
0.74461423 0.37770416 0.35965566
0.89009175 0.57891278 0.46887768
0.90379360 0.48060692 0.64486870
0.83661163 0.66356671 0.64026407
0.59447370 0.50978170 0.67960673
0.73424706 0.45517796 0.76351119
0.65344679 0.32453920 0.64637513
0.56567275 0.37995583 0.38519194
0.54300330 0.51100826 0.42731341
position of ions in cartesian coordinates (Angst):
4.38228360 5.48793576 6.23906712
11.13553560 5.93871432 6.60890712
8.86553865 5.41633476 5.01219288
5.40274875 6.87164904 6.48994224
2.65556280 5.61710532 5.94749196
5.06015490 3.86681328 6.29759064
10.54964910 5.72455320 4.97210760
12.68137920 6.67422876 6.93540876
10.16684355 5.33188200 7.93333968
6.48690840 7.13231148 5.24843040
4.52871990 8.06715948 6.64731852
6.30297975 6.63918156 7.65197424
2.29408290 7.06450512 5.91351348
1.88860335 4.93031964 7.02848244
2.29242750 4.98431568 4.64398212
5.99134680 3.61930092 5.15521176
3.92047485 2.90635596 6.20356920
5.80481625 3.65458788 7.57357764
6.15090600 7.37046876 4.36960428
10.91622510 6.96285480 4.21736064
11.16921345 4.53244992 4.31586792
13.35137625 6.94695336 5.62653216
13.55690400 5.76728304 7.73842440
12.54917445 7.96280052 7.68316884
8.91710550 6.11738040 8.15528076
11.01370590 5.46213552 9.16213428
9.80170185 3.89447040 7.75650156
8.48509125 4.55946996 4.62230328
8.14504950 6.13209912 5.12776092
--------------------------------------------------------------------------------------------------------
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 4335 (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) : 0.4060463E+03 (-0.1590237E+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 = 1885.39234622
-Hartree energ DENC = -3398.27495089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69041484
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.03516893
eigenvalues EBANDS = -341.39172768
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.04629510 eV
energy without entropy = 406.08146403 energy(sigma->0) = 406.05801808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4184071E+03 (-0.3988553E+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 = 1885.39234622
-Hartree energ DENC = -3398.27495089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69041484
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00474386
eigenvalues EBANDS = -759.83873561
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.36080004 eV
energy without entropy = -12.36554391 energy(sigma->0) = -12.36238133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1283224E+03 (-0.1276352E+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 = 1885.39234622
-Hartree energ DENC = -3398.27495089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69041484
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01400804
eigenvalues EBANDS = -888.17038806
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.68318831 eV
energy without entropy = -140.69719636 energy(sigma->0) = -140.68785766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8292210E+01 (-0.8274431E+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 = 1885.39234622
-Hartree energ DENC = -3398.27495089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69041484
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01901441
eigenvalues EBANDS = -896.46760396
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.97539784 eV
energy without entropy = -148.99441225 energy(sigma->0) = -148.98173598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2225584E+00 (-0.2224466E+00)
number of electron 63.9999912 magnetization
augmentation part 1.0290909 magnetization
Broyden mixing:
rms(total) = 0.24768E+01 rms(broyden)= 0.24757E+01
rms(prec ) = 0.27901E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3398.27495089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.69041484
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01926149
eigenvalues EBANDS = -896.69040945
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.19795625 eV
energy without entropy = -149.21721774 energy(sigma->0) = -149.20437675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1234108E+02 (-0.3689939E+01)
number of electron 63.9999919 magnetization
augmentation part 0.5882709 magnetization
Broyden mixing:
rms(total) = 0.13072E+01 rms(broyden)= 0.13070E+01
rms(prec ) = 0.14000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2721
1.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3511.33040064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.49069857
PAW double counting = 3166.46982818 -3067.77029546
entropy T*S EENTRO = 0.02191394
eigenvalues EBANDS = -777.77695867
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.85687644 eV
energy without entropy = -136.87879038 energy(sigma->0) = -136.86418108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1470436E+01 (-0.4734500E+00)
number of electron 63.9999920 magnetization
augmentation part 0.4647281 magnetization
Broyden mixing:
rms(total) = 0.59909E+00 rms(broyden)= 0.59887E+00
rms(prec ) = 0.66167E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3295
1.2652 1.3938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3555.88611850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.26563343
PAW double counting = 5314.37606900 -5216.16933012
entropy T*S EENTRO = 0.02048653
eigenvalues EBANDS = -735.03151794
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.38643995 eV
energy without entropy = -135.40692648 energy(sigma->0) = -135.39326880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6311481E+00 (-0.9174002E-01)
number of electron 63.9999920 magnetization
augmentation part 0.4951663 magnetization
Broyden mixing:
rms(total) = 0.20552E+00 rms(broyden)= 0.20550E+00
rms(prec ) = 0.24715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
2.2244 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3576.59212675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.11244264
PAW double counting = 6207.34797679 -6109.34199575
entropy T*S EENTRO = 0.01919885
eigenvalues EBANDS = -715.33912526
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.75529183 eV
energy without entropy = -134.77449068 energy(sigma->0) = -134.76169144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1600741E+00 (-0.2755146E-01)
number of electron 63.9999921 magnetization
augmentation part 0.5007943 magnetization
Broyden mixing:
rms(total) = 0.58060E-01 rms(broyden)= 0.58013E-01
rms(prec ) = 0.94906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3962
2.2095 1.1754 1.1754 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3598.36474218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.60964096
PAW double counting = 6660.52937996 -6562.65905350
entropy T*S EENTRO = 0.01894165
eigenvalues EBANDS = -694.76772230
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59521774 eV
energy without entropy = -134.61415940 energy(sigma->0) = -134.60153163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2194195E-01 (-0.5478262E-02)
number of electron 63.9999921 magnetization
augmentation part 0.4940334 magnetization
Broyden mixing:
rms(total) = 0.39775E-01 rms(broyden)= 0.39758E-01
rms(prec ) = 0.67385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5263
2.1518 2.1518 0.9641 1.1820 1.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3606.44301729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.91604354
PAW double counting = 6658.56927391 -6560.69093933
entropy T*S EENTRO = 0.01885878
eigenvalues EBANDS = -686.98183306
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57327580 eV
energy without entropy = -134.59213457 energy(sigma->0) = -134.57956205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.9496201E-02 (-0.1039204E-02)
number of electron 63.9999921 magnetization
augmentation part 0.4940511 magnetization
Broyden mixing:
rms(total) = 0.16084E-01 rms(broyden)= 0.16080E-01
rms(prec ) = 0.40548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5395
2.4849 2.4849 0.9921 0.9921 1.1414 1.1414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3612.10716188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.05277238
PAW double counting = 6615.60419051 -6517.68925360
entropy T*S EENTRO = 0.01909951
eigenvalues EBANDS = -681.48176417
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56377959 eV
energy without entropy = -134.58287910 energy(sigma->0) = -134.57014610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.4206541E-02 (-0.6738529E-03)
number of electron 63.9999921 magnetization
augmentation part 0.4945174 magnetization
Broyden mixing:
rms(total) = 0.13689E-01 rms(broyden)= 0.13687E-01
rms(prec ) = 0.28445E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
2.9627 2.5455 0.9412 1.1991 1.1991 1.2011 1.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3617.58400308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22365613
PAW double counting = 6611.13252586 -6513.20483148
entropy T*S EENTRO = 0.01911378
eigenvalues EBANDS = -676.18437191
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55957305 eV
energy without entropy = -134.57868684 energy(sigma->0) = -134.56594431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4702867E-02 (-0.6798690E-03)
number of electron 63.9999921 magnetization
augmentation part 0.4934645 magnetization
Broyden mixing:
rms(total) = 0.10574E-01 rms(broyden)= 0.10569E-01
rms(prec ) = 0.17793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7237
3.9339 2.4036 2.2607 1.1470 1.1470 0.9687 0.9646 0.9646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3622.02174309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29082319
PAW double counting = 6588.76619765 -6490.82556225
entropy T*S EENTRO = 0.01893918
eigenvalues EBANDS = -671.83126826
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56427592 eV
energy without entropy = -134.58321510 energy(sigma->0) = -134.57058898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5405936E-02 (-0.2849101E-03)
number of electron 63.9999921 magnetization
augmentation part 0.4942418 magnetization
Broyden mixing:
rms(total) = 0.76489E-02 rms(broyden)= 0.76447E-02
rms(prec ) = 0.11227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6757
4.2043 2.4232 2.2493 1.1949 1.1949 0.9315 0.9486 0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3624.28256815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.32376566
PAW double counting = 6588.37316343 -6490.43038867
entropy T*S EENTRO = 0.01907542
eigenvalues EBANDS = -669.61106720
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56968186 eV
energy without entropy = -134.58875728 energy(sigma->0) = -134.57604033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.4048930E-02 (-0.1491363E-03)
number of electron 63.9999921 magnetization
augmentation part 0.4949564 magnetization
Broyden mixing:
rms(total) = 0.49633E-02 rms(broyden)= 0.49591E-02
rms(prec ) = 0.78142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7201
4.9144 2.4421 2.2301 1.2199 1.2199 0.9749 1.0752 1.0752 1.0247 1.0247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3624.61365175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.31476686
PAW double counting = 6588.02045057 -6490.07975482
entropy T*S EENTRO = 0.01909220
eigenvalues EBANDS = -669.27297149
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57373079 eV
energy without entropy = -134.59282299 energy(sigma->0) = -134.58009485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4262683E-02 (-0.4342596E-04)
number of electron 63.9999921 magnetization
augmentation part 0.4947305 magnetization
Broyden mixing:
rms(total) = 0.39604E-02 rms(broyden)= 0.39591E-02
rms(prec ) = 0.58677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8043
5.7326 2.8304 2.2695 1.5414 1.2559 1.2559 1.1080 0.9245 0.9245 1.0021
1.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3624.95495302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.30489348
PAW double counting = 6591.89882989 -6493.95861235
entropy T*S EENTRO = 0.01906415
eigenvalues EBANDS = -668.92555328
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57799347 eV
energy without entropy = -134.59705762 energy(sigma->0) = -134.58434819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2600392E-02 (-0.1446439E-04)
number of electron 63.9999921 magnetization
augmentation part 0.4947491 magnetization
Broyden mixing:
rms(total) = 0.30055E-02 rms(broyden)= 0.30053E-02
rms(prec ) = 0.43663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9137
6.8564 3.0396 2.1892 2.1892 1.0249 1.0249 1.2290 1.2290 0.9791 0.9791
1.1122 1.1122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.14599244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29864901
PAW double counting = 6593.17211418 -6495.23220732
entropy T*S EENTRO = 0.01908802
eigenvalues EBANDS = -668.73058296
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58059386 eV
energy without entropy = -134.59968188 energy(sigma->0) = -134.58695653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2458362E-02 (-0.4689911E-04)
number of electron 63.9999921 magnetization
augmentation part 0.4945263 magnetization
Broyden mixing:
rms(total) = 0.18056E-02 rms(broyden)= 0.18034E-02
rms(prec ) = 0.25385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9029
7.0964 3.4467 2.3386 2.3386 1.1554 1.1554 1.1783 1.1783 1.0080 1.0080
1.0285 0.9304 0.8745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.28806405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29610265
PAW double counting = 6594.13122379 -6496.19118659
entropy T*S EENTRO = 0.01906431
eigenvalues EBANDS = -668.58853000
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58305222 eV
energy without entropy = -134.60211654 energy(sigma->0) = -134.58940699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.8229610E-03 (-0.1161916E-04)
number of electron 63.9999921 magnetization
augmentation part 0.4943893 magnetization
Broyden mixing:
rms(total) = 0.15911E-02 rms(broyden)= 0.15902E-02
rms(prec ) = 0.19885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8570
7.3481 3.4790 2.2929 2.2929 1.1594 1.1594 1.1831 1.1831 1.2383 0.9495
0.9495 1.0409 0.9228 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.30190879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29390644
PAW double counting = 6594.42536596 -6496.48630888
entropy T*S EENTRO = 0.01905386
eigenvalues EBANDS = -668.57232141
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58387518 eV
energy without entropy = -134.60292904 energy(sigma->0) = -134.59022647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3716027E-03 (-0.3188804E-05)
number of electron 63.9999921 magnetization
augmentation part 0.4942458 magnetization
Broyden mixing:
rms(total) = 0.12411E-02 rms(broyden)= 0.12408E-02
rms(prec ) = 0.15792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9894
8.0276 4.4505 2.7124 2.3590 2.0442 1.0583 1.0583 1.1893 1.1893 1.1812
0.9359 0.9359 0.9134 0.8927 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.35190553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29612057
PAW double counting = 6594.21668925 -6496.27787905
entropy T*S EENTRO = 0.01906110
eigenvalues EBANDS = -668.52467079
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58424679 eV
energy without entropy = -134.60330788 energy(sigma->0) = -134.59060048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5021390E-03 (-0.4793424E-05)
number of electron 63.9999921 magnetization
augmentation part 0.4944006 magnetization
Broyden mixing:
rms(total) = 0.45206E-03 rms(broyden)= 0.45162E-03
rms(prec ) = 0.60219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9488
8.2566 4.6677 2.7021 2.3137 1.6535 1.5175 1.0460 1.0460 0.9559 0.9559
1.1321 1.1321 1.0390 1.0390 0.9422 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.33389567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29451913
PAW double counting = 6592.33977623 -6494.40033121
entropy T*S EENTRO = 0.01906967
eigenvalues EBANDS = -668.54222473
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58474892 eV
energy without entropy = -134.60381860 energy(sigma->0) = -134.59110548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6200668E-04 (-0.5451740E-06)
number of electron 63.9999921 magnetization
augmentation part 0.4944768 magnetization
Broyden mixing:
rms(total) = 0.33260E-03 rms(broyden)= 0.33237E-03
rms(prec ) = 0.45131E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9862
8.3985 5.1247 2.8283 2.4006 1.9061 1.9061 1.0340 1.0340 1.2117 1.2117
0.9587 0.9587 1.0660 0.9433 0.8909 0.9457 0.9457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.32793806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29420965
PAW double counting = 6592.70735302 -6494.76777040
entropy T*S EENTRO = 0.01906414
eigenvalues EBANDS = -668.54806693
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58481093 eV
energy without entropy = -134.60387507 energy(sigma->0) = -134.59116564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 321
total energy-change (2. order) :-0.1015832E-03 (-0.5521406E-06)
number of electron 63.9999921 magnetization
augmentation part 0.4944940 magnetization
Broyden mixing:
rms(total) = 0.22156E-03 rms(broyden)= 0.22147E-03
rms(prec ) = 0.28165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0547
8.7911 5.9417 3.2542 2.4510 2.1587 1.7007 1.7007 1.0290 1.0290 1.1498
1.1498 0.9617 0.9617 1.0186 1.0186 0.8999 0.8839 0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.32225130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29398525
PAW double counting = 6593.11874400 -6495.17897962
entropy T*S EENTRO = 0.01905897
eigenvalues EBANDS = -668.55380747
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58491251 eV
energy without entropy = -134.60397148 energy(sigma->0) = -134.59126550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3480367E-04 (-0.2531064E-06)
number of electron 63.9999921 magnetization
augmentation part 0.4944807 magnetization
Broyden mixing:
rms(total) = 0.14633E-03 rms(broyden)= 0.14632E-03
rms(prec ) = 0.17842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0789
8.9598 6.1682 3.5971 2.6135 2.0057 1.7581 1.7581 1.6934 1.0367 1.0367
1.1812 1.1812 0.9635 0.9635 0.9252 0.9252 0.9753 0.8783 0.8783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.33700640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29463305
PAW double counting = 6593.35616965 -6495.41648763
entropy T*S EENTRO = 0.01906058
eigenvalues EBANDS = -668.53965422
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58494732 eV
energy without entropy = -134.60400790 energy(sigma->0) = -134.59130085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1323234E-04 (-0.1606224E-06)
number of electron 63.9999921 magnetization
augmentation part 0.4944519 magnetization
Broyden mixing:
rms(total) = 0.91218E-04 rms(broyden)= 0.91116E-04
rms(prec ) = 0.10597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0721
9.1033 6.2369 3.8890 2.6796 2.2012 1.7677 1.6991 1.6991 1.0394 1.0394
1.2335 1.2335 0.9612 0.9612 1.0034 1.0034 0.9524 0.9199 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.34411703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29474627
PAW double counting = 6593.34390159 -6495.40438006
entropy T*S EENTRO = 0.01906351
eigenvalues EBANDS = -668.53251248
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58496055 eV
energy without entropy = -134.60402406 energy(sigma->0) = -134.59131505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3560880E-05 (-0.5229836E-07)
number of electron 63.9999921 magnetization
augmentation part 0.4944519 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1885.39234622
-Hartree energ DENC = -3625.34019986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.29452591
PAW double counting = 6593.34536359 -6495.40579772
entropy T*S EENTRO = 0.01906293
eigenvalues EBANDS = -668.53625662
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58496411 eV
energy without entropy = -134.60402704 energy(sigma->0) = -134.59131842
--------------------------------------------------------------------------------------------------------
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 -72.4800 2 -71.8181 3 -71.8938 4 -93.4109 5 -93.0301
6 -93.1156 7 -92.5890 8 -92.5872 9 -92.5248 10 -80.3978
11 -40.2641 12 -40.1804 13 -40.2500 14 -40.1070 15 -40.1220
16 -40.2427 17 -40.3599 18 -40.2374 19 -44.7051 20 -39.5502
21 -39.5468 22 -39.8451 23 -39.7402 24 -39.7174 25 -39.6408
26 -39.6964 27 -39.6889 28 -42.6867 29 -42.2816
E-fermi : -4.9479 XC(G=0): -1.8623 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.7633 2.00000
2 -20.2343 2.00000
3 -20.1370 2.00000
4 -19.4448 2.00000
5 -13.7367 2.00000
6 -13.0903 2.00000
7 -12.6284 2.00000
8 -12.5915 2.00000
9 -12.3133 2.00000
10 -11.2945 2.00000
11 -11.0838 2.00000
12 -10.7880 2.00000
13 -9.4719 2.00000
14 -9.2513 2.00000
15 -9.1702 2.00000
16 -8.8200 2.00000
17 -8.7809 2.00000
18 -8.3422 2.00000
19 -8.2661 2.00000
20 -7.9602 2.00000
21 -7.8728 2.00000
22 -7.6942 2.00000
23 -7.5024 2.00000
24 -7.3832 2.00000
25 -7.2417 2.00000
26 -7.1390 2.00000
27 -7.0748 2.00000
28 -6.9818 2.00000
29 -6.8791 2.00000
30 -5.9180 2.00000
31 -5.3078 2.02893
32 -5.1046 1.97149
33 -0.6309 -0.00000
34 -0.3727 -0.00000
35 -0.0932 -0.00000
36 0.1058 -0.00000
37 0.2679 -0.00000
38 0.3988 0.00000
39 0.5172 0.00000
40 0.6403 0.00000
41 0.7246 0.00000
42 0.7619 0.00000
43 0.9174 0.00000
44 0.9572 0.00000
45 1.0288 0.00000
46 1.1065 0.00000
47 1.2078 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.7631 2.00000
2 -20.2343 2.00000
3 -20.1370 2.00000
4 -19.4448 2.00000
5 -13.7366 2.00000
6 -13.0903 2.00000
7 -12.6284 2.00000
8 -12.5915 2.00000
9 -12.3132 2.00000
10 -11.2943 2.00000
11 -11.0836 2.00000
12 -10.7879 2.00000
13 -9.4717 2.00000
14 -9.2512 2.00000
15 -9.1702 2.00000
16 -8.8199 2.00000
17 -8.7808 2.00000
18 -8.3422 2.00000
19 -8.2661 2.00000
20 -7.9602 2.00000
21 -7.8728 2.00000
22 -7.6942 2.00000
23 -7.5022 2.00000
24 -7.3830 2.00000
25 -7.2416 2.00000
26 -7.1389 2.00000
27 -7.0747 2.00000
28 -6.9818 2.00000
29 -6.8790 2.00000
30 -5.9178 2.00000
31 -5.3074 2.02907
32 -5.1045 1.97117
33 -0.6401 -0.00000
34 -0.2970 -0.00000
35 -0.0544 -0.00000
36 0.1172 -0.00000
37 0.1963 -0.00000
38 0.4456 0.00000
39 0.5104 0.00000
40 0.6922 0.00000
41 0.7782 0.00000
42 0.7995 0.00000
43 0.8451 0.00000
44 0.9153 0.00000
45 0.9679 0.00000
46 1.0304 0.00000
47 1.1921 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.7632 2.00000
2 -20.2343 2.00000
3 -20.1370 2.00000
4 -19.4448 2.00000
5 -13.7366 2.00000
6 -13.0903 2.00000
7 -12.6284 2.00000
8 -12.5915 2.00000
9 -12.3132 2.00000
10 -11.2944 2.00000
11 -11.0836 2.00000
12 -10.7879 2.00000
13 -9.4717 2.00000
14 -9.2511 2.00000
15 -9.1702 2.00000
16 -8.8200 2.00000
17 -8.7807 2.00000
18 -8.3421 2.00000
19 -8.2661 2.00000
20 -7.9601 2.00000
21 -7.8727 2.00000
22 -7.6942 2.00000
23 -7.5023 2.00000
24 -7.3831 2.00000
25 -7.2416 2.00000
26 -7.1390 2.00000
27 -7.0749 2.00000
28 -6.9817 2.00000
29 -6.8791 2.00000
30 -5.9176 2.00000
31 -5.3073 2.02912
32 -5.1043 1.97064
33 -0.6398 -0.00000
34 -0.3699 -0.00000
35 -0.0002 -0.00000
36 0.1283 -0.00000
37 0.2764 -0.00000
38 0.4008 0.00000
39 0.5098 0.00000
40 0.5892 0.00000
41 0.6750 0.00000
42 0.7597 0.00000
43 0.8582 0.00000
44 1.0306 0.00000
45 1.0467 0.00000
46 1.1086 0.00000
47 1.1601 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.7631 2.00000
2 -20.2342 2.00000
3 -20.1370 2.00000
4 -19.4447 2.00000
5 -13.7365 2.00000
6 -13.0903 2.00000
7 -12.6283 2.00000
8 -12.5915 2.00000
9 -12.3132 2.00000
10 -11.2942 2.00000
11 -11.0834 2.00000
12 -10.7878 2.00000
13 -9.4717 2.00000
14 -9.2510 2.00000
15 -9.1702 2.00000
16 -8.8199 2.00000
17 -8.7806 2.00000
18 -8.3421 2.00000
19 -8.2660 2.00000
20 -7.9601 2.00000
21 -7.8727 2.00000
22 -7.6942 2.00000
23 -7.5022 2.00000
24 -7.3830 2.00000
25 -7.2415 2.00000
26 -7.1390 2.00000
27 -7.0748 2.00000
28 -6.9817 2.00000
29 -6.8790 2.00000
30 -5.9176 2.00000
31 -5.3071 2.02918
32 -5.1043 1.97041
33 -0.6474 -0.00000
34 -0.3086 -0.00000
35 0.0346 -0.00000
36 0.1596 -0.00000
37 0.2508 -0.00000
38 0.4307 0.00000
39 0.5214 0.00000
40 0.5786 0.00000
41 0.7228 0.00000
42 0.8119 0.00000
43 0.8754 0.00000
44 0.9358 0.00000
45 0.9841 0.00000
46 1.0260 0.00000
47 1.0761 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 0.000 0.000 -0.000
-0.000 -0.000 -7.156 -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 0.000 -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
7.509 -3.434 -0.010 0.002 0.016 0.001 -0.002 -0.006
-3.434 1.647 0.020 0.002 -0.010 -0.002 0.001 0.004
-0.010 0.020 2.361 0.015 0.022 -0.433 -0.009 -0.006
0.002 0.002 0.015 2.059 0.055 -0.009 -0.243 -0.033
0.016 -0.010 0.022 0.055 2.349 -0.006 -0.033 -0.430
0.001 -0.002 -0.433 -0.009 -0.006 0.087 0.003 0.002
-0.002 0.001 -0.009 -0.243 -0.033 0.003 0.033 0.010
-0.006 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 2175.55217 -139.24132 -150.92047 191.64884 -68.38482 31.39321
Hartree 2507.82339 572.57136 544.94818 105.16464 -53.56725 23.66148
E(xc) -230.23098 -230.93748 -230.89304 0.13360 -0.01126 0.11221
Local -5323.64961 -1088.17103 -1046.75446 -292.64764 122.58588 -50.20947
n-local 108.79699 106.62643 104.36870 1.54970 0.61242 0.41911
augment -20.32700 -20.02776 -20.93136 0.03353 0.21174 -0.27667
Kinetic 773.93604 790.51801 791.47670 -6.13286 -1.37808 -5.19952
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6297118 -3.1925031 -3.2364541 -0.2502058 0.0686227 -0.0996455
in kB -1.9505855 -2.3680353 -2.4006358 -0.1855898 0.0509008 -0.0739119
external PRESSURE = -2.2397522 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 0.263E+02 -.192E+02 -.681E+02 -.251E+02 0.194E+02 0.352E-01 -.113E+01 -.246E+00 -.137E-03 -.712E-04 0.627E-05
-.641E+02 -.107E+02 -.292E+02 0.633E+02 0.112E+02 0.279E+02 0.881E+00 -.485E+00 0.130E+01 0.679E-04 0.303E-04 0.168E-05
0.711E+01 0.497E+02 0.710E+02 -.161E+01 -.489E+02 -.642E+02 -.544E+01 -.774E+00 -.679E+01 0.904E-04 0.213E-04 -.671E-04
0.392E+02 -.949E+02 -.104E+03 -.400E+02 0.960E+02 0.106E+03 0.739E+00 -.112E+01 -.252E+01 0.199E-03 0.302E-03 -.113E-03
0.128E+03 -.265E+01 0.194E+02 -.130E+03 0.307E+01 -.198E+02 0.246E+01 -.404E+00 0.414E+00 -.378E-03 0.299E-04 -.307E-04
-.517E+01 0.142E+03 -.144E+02 0.573E+01 -.144E+03 0.146E+02 -.557E+00 0.213E+01 -.236E+00 0.423E-04 -.333E-03 0.296E-04
-.812E+02 0.129E+01 0.121E+03 0.806E+02 -.179E+01 -.123E+03 0.546E+00 0.461E+00 0.218E+01 -.152E-03 -.217E-04 -.309E-03
-.114E+03 -.607E+02 -.332E+02 0.116E+03 0.613E+02 0.332E+02 -.177E+01 -.633E+00 -.680E-01 0.316E-03 0.113E-03 0.863E-04
0.226E+02 0.476E+02 -.129E+03 -.232E+02 -.483E+02 0.131E+03 0.575E+00 0.624E+00 -.238E+01 -.664E-04 -.610E-04 0.273E-03
-.460E+02 -.128E+03 0.818E+02 0.788E+02 0.124E+03 -.681E+02 -.328E+02 0.401E+01 -.138E+02 0.967E-04 0.579E-04 0.194E-04
0.244E+02 -.466E+02 -.142E+02 -.263E+02 0.491E+02 0.146E+02 0.182E+01 -.254E+01 -.343E+00 -.287E-04 0.393E-04 0.403E-05
-.130E+02 -.805E+01 -.481E+02 0.149E+02 0.757E+01 0.506E+02 -.194E+01 0.485E+00 -.250E+01 0.690E-05 0.211E-04 0.113E-04
0.243E+02 -.357E+02 0.373E+01 -.250E+02 0.387E+02 -.381E+01 0.783E+00 -.299E+01 0.653E-01 -.336E-04 0.132E-04 0.454E-05
0.280E+02 0.172E+02 -.261E+02 -.296E+02 -.186E+02 0.283E+02 0.160E+01 0.141E+01 -.223E+01 -.297E-04 0.385E-05 -.240E-05
0.223E+02 0.155E+02 0.365E+02 -.231E+02 -.168E+02 -.392E+02 0.770E+00 0.130E+01 0.268E+01 -.352E-04 0.210E-06 0.160E-04
-.123E+02 0.304E+02 0.288E+02 0.142E+02 -.310E+02 -.311E+02 -.189E+01 0.520E+00 0.233E+01 -.638E-05 -.304E-04 -.702E-05
0.248E+02 0.411E+02 0.526E+00 -.271E+02 -.432E+02 -.708E+00 0.232E+01 0.202E+01 0.188E+00 -.105E-05 -.217E-04 0.946E-05
-.114E+02 0.253E+02 -.370E+02 0.129E+02 -.258E+02 0.396E+02 -.155E+01 0.447E+00 -.265E+01 -.968E-05 -.440E-04 0.184E-04
0.298E+02 -.390E+02 0.991E+02 -.325E+02 0.411E+02 -.107E+03 0.264E+01 -.205E+01 0.760E+01 0.608E-04 -.338E-04 0.154E-03
-.164E+02 -.346E+02 0.361E+02 0.172E+02 0.371E+02 -.377E+02 -.736E+00 -.252E+01 0.156E+01 0.140E-04 -.118E-04 -.412E-04
-.252E+02 0.354E+02 0.315E+02 0.265E+02 -.378E+02 -.329E+02 -.127E+01 0.243E+01 0.135E+01 0.433E-05 0.206E-04 -.372E-04
-.278E+02 -.155E+02 0.275E+02 0.292E+02 0.161E+02 -.302E+02 -.138E+01 -.574E+00 0.265E+01 0.389E-04 0.487E-05 -.797E-05
-.296E+02 0.161E+02 -.242E+02 0.314E+02 -.180E+02 0.258E+02 -.178E+01 0.185E+01 -.164E+01 0.348E-04 0.140E-04 0.168E-04
-.957E+01 -.395E+02 -.221E+02 0.931E+01 0.421E+02 0.236E+02 0.266E+00 -.262E+01 -.152E+01 0.337E-04 -.158E-05 0.298E-04
0.215E+02 -.163E+02 -.301E+02 -.241E+02 0.179E+02 0.305E+02 0.256E+01 -.160E+01 -.447E+00 0.515E-05 0.176E-05 0.321E-04
-.161E+02 0.336E+01 -.451E+02 0.178E+02 -.312E+01 0.476E+02 -.168E+01 -.237E+00 -.250E+01 0.905E-05 0.788E-05 0.461E-04
0.413E+01 0.451E+02 -.151E+02 -.488E+01 -.481E+02 0.148E+02 0.756E+00 0.294E+01 0.363E+00 -.582E-05 -.646E-06 0.292E-04
0.242E+02 0.742E+02 0.422E+02 -.269E+02 -.803E+02 -.450E+02 0.272E+01 0.612E+01 0.273E+01 0.382E-04 0.813E-04 0.155E-04
0.303E+02 -.405E+02 0.646E+01 -.354E+02 0.455E+02 -.562E+01 0.509E+01 -.502E+01 -.846E+00 0.577E-04 -.567E-04 -.251E-04
-----------------------------------------------------------------------------------------------
0.263E+02 -.204E+01 0.153E+02 -.426E-13 0.853E-13 0.169E-13 -.262E+02 0.205E+01 -.153E+02 0.232E-03 0.757E-04 0.163E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.38228 5.48794 6.23907 0.015133 0.035478 -0.000686
11.13554 5.93871 6.60891 0.010520 -0.006663 0.010021
8.86554 5.41633 5.01219 0.062372 -0.042061 -0.010334
5.40275 6.87165 6.48994 -0.022788 0.014639 0.047690
2.65556 5.61711 5.94749 -0.012825 0.014866 0.008860
5.06015 3.86681 6.29759 0.004296 -0.005010 0.017948
10.54965 5.72455 4.97211 -0.021871 -0.039661 -0.004333
12.68138 6.67423 6.93541 -0.008343 -0.000053 -0.001177
10.16684 5.33188 7.93334 0.016352 -0.001693 -0.014442
6.48691 7.13231 5.24843 -0.004984 0.042737 -0.028123
4.52872 8.06716 6.64732 -0.035466 -0.011828 0.037904
6.30298 6.63918 7.65197 -0.028785 0.012284 -0.034011
2.29408 7.06451 5.91351 0.003152 -0.010958 -0.007470
1.88860 4.93032 7.02848 -0.012281 0.002687 -0.001547
2.29243 4.98432 4.64398 -0.003933 -0.006481 -0.011093
5.99135 3.61930 5.15521 -0.007770 -0.000653 -0.002170
3.92047 2.90636 6.20357 0.000987 -0.003110 0.005373
5.80482 3.65459 7.57358 0.000153 0.000634 -0.011705
6.15091 7.37047 4.36960 -0.048751 0.022085 0.009205
10.91623 6.96285 4.21736 0.011118 -0.002115 -0.006164
11.16921 4.53245 4.31587 0.034156 0.006235 -0.002010
13.35138 6.94695 5.62653 0.003281 0.005899 -0.002692
13.55690 5.76728 7.73842 0.010705 -0.003714 0.002913
12.54917 7.96280 7.68317 0.001565 0.003174 0.003805
8.91711 6.11738 8.15528 -0.005357 0.004354 -0.002664
11.01371 5.46214 9.16213 0.003254 0.000668 0.002610
9.80170 3.89447 7.75650 0.001197 -0.005140 0.000257
8.48509 4.55947 4.62230 0.029945 -0.006616 -0.000245
8.14505 6.13210 5.12776 0.004968 -0.019984 -0.005718
-----------------------------------------------------------------------------------
total drift: 0.024979 0.006651 0.015197
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5849641117 eV
energy without entropy= -134.6040270428 energy(sigma->0) = -134.59131842
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 3.169
2 0.969 2.198 0.006 3.174
3 0.958 2.252 0.013 3.223
4 0.681 0.970 0.260 1.911
5 0.693 0.988 0.166 1.847
6 0.693 0.992 0.164 1.848
7 0.679 0.984 0.241 1.904
8 0.690 0.992 0.170 1.853
9 0.690 0.987 0.169 1.846
10 1.244 2.949 0.010 4.203
11 0.151 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 0.151 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 0.155 0.004 0.000 0.160
--------------------------------------------------
tot 11.14 15.53 1.21 27.88
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): 150.774
User time (sec): 149.554
System time (sec): 1.220
Elapsed time (sec): 150.929
Maximum memory used (kb): 1197036.
Average memory used (kb): N/A
Minor page faults: 169703
Major page faults: 0
Voluntary context switches: 2824