./iterations/neb0_image03_iter22_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 0.268 0.475 0.522- 4 1.74 5 1.76 6 1.76
2 0.765 0.478 0.549- 8 1.74 9 1.75 7 1.75
3 0.612 0.436 0.416- 28 1.01 29 1.02 7 1.72
4 0.337 0.590 0.542- 12 1.48 11 1.49 10 1.67 1 1.74
5 0.153 0.486 0.498- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.313 0.340 0.527- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.725 0.461 0.412- 21 1.49 20 1.50 3 1.72 2 1.75
8 0.868 0.539 0.576- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.700 0.428 0.659- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.411 0.609 0.439- 19 0.97 4 1.67
11 0.279 0.689 0.556- 4 1.49
12 0.396 0.571 0.640- 4 1.48
13 0.129 0.607 0.495- 5 1.49
14 0.102 0.429 0.588- 5 1.49
15 0.129 0.433 0.389- 5 1.49
16 0.375 0.319 0.432- 6 1.49
17 0.237 0.260 0.519- 6 1.49
18 0.363 0.322 0.633- 6 1.49
19 0.387 0.631 0.367- 10 0.97
20 0.750 0.564 0.349- 7 1.50
21 0.766 0.361 0.358- 7 1.49
22 0.913 0.562 0.467- 8 1.50
23 0.926 0.464 0.643- 8 1.50
24 0.859 0.647 0.638- 8 1.50
25 0.617 0.493 0.677- 9 1.49
26 0.757 0.439 0.762- 9 1.50
27 0.676 0.308 0.644- 9 1.49
28 0.587 0.364 0.383- 3 1.01
29 0.565 0.495 0.426- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.268255910 0.475419110 0.521976090
0.764539970 0.478373340 0.548721160
0.612494870 0.435861320 0.415674780
0.337240800 0.590101380 0.542178540
0.153133170 0.486043810 0.497728270
0.313238880 0.340269040 0.526846200
0.725064470 0.460905800 0.412477370
0.867714070 0.539490650 0.575968340
0.700162930 0.427697050 0.659267280
0.410523420 0.609065040 0.439199320
0.278556130 0.689460410 0.555685800
0.396076520 0.571007410 0.639844890
0.128805280 0.606542070 0.494963730
0.102006870 0.428688030 0.587774410
0.128675570 0.433267720 0.389137980
0.375484390 0.319492460 0.431860770
0.237348760 0.260046790 0.519159920
0.362830870 0.322449810 0.633143130
0.387067510 0.631278380 0.367071240
0.750107490 0.563742690 0.349315700
0.765963690 0.361270190 0.357945880
0.912597930 0.562131050 0.466997320
0.926006590 0.463853390 0.642995930
0.859018040 0.646965440 0.638189180
0.616818160 0.493231690 0.677445060
0.756798980 0.438577160 0.761533740
0.676019350 0.307836230 0.644291320
0.587087910 0.364416100 0.383422050
0.564795410 0.495484830 0.425605180
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)
0.26825591 0.47541911 0.52197609
0.76453997 0.47837334 0.54872116
0.61249487 0.43586132 0.41567478
0.33724080 0.59010138 0.54217854
0.15313317 0.48604381 0.49772827
0.31323888 0.34026904 0.52684620
0.72506447 0.46090580 0.41247737
0.86771407 0.53949065 0.57596834
0.70016293 0.42769705 0.65926728
0.41052342 0.60906504 0.43919932
0.27855613 0.68946041 0.55568580
0.39607652 0.57100741 0.63984489
0.12880528 0.60654207 0.49496373
0.10200687 0.42868803 0.58777441
0.12867557 0.43326772 0.38913798
0.37548439 0.31949246 0.43186077
0.23734876 0.26004679 0.51915992
0.36283087 0.32244981 0.63314313
0.38706751 0.63127838 0.36707124
0.75010749 0.56374269 0.34931570
0.76596369 0.36127019 0.35794588
0.91259793 0.56213105 0.46699732
0.92600659 0.46385339 0.64299593
0.85901804 0.64696544 0.63818918
0.61681816 0.49323169 0.67744506
0.75679898 0.43857716 0.76153374
0.67601935 0.30783623 0.64429132
0.58708791 0.36441610 0.38342205
0.56479541 0.49548483 0.42560518
position of ions in cartesian coordinates (Angst):
4.02383865 5.70502932 6.26371308
11.46809955 5.74048008 6.58465392
9.18742305 5.23033584 4.98809736
5.05861200 7.08121656 6.50614248
2.29699755 5.83252572 5.97273924
4.69858320 4.08322848 6.32215440
10.87596705 5.53086960 4.94972844
13.01571105 6.47388780 6.91162008
10.50244395 5.13236460 7.91120736
6.15785130 7.30878048 5.27039184
4.17834195 8.27352492 6.66822960
5.94114780 6.85208892 7.67813868
1.93207920 7.27850484 5.93956476
1.53010305 5.14425636 7.05329292
1.93013355 5.19921264 4.66965576
5.63226585 3.83390952 5.18232924
3.56023140 3.12056148 6.22991904
5.44246305 3.86939772 7.59771756
5.80601265 7.57534056 4.40485488
11.25161235 6.76491228 4.19178840
11.48945535 4.33524228 4.29535056
13.68896895 6.74557260 5.60396784
13.89009885 5.56624068 7.71595116
12.88527060 7.76358528 7.65827016
9.25227240 5.91878028 8.12934072
11.35198470 5.26292592 9.13840488
10.14029025 3.69403476 7.73149584
8.80631865 4.37299320 4.60106460
8.47193115 5.94581796 5.10726216
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2425
Maximum index for augmentation-charges 4349 (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) : 0.4037957E+03 (-0.1591648E+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 = 1733.89070771
-Hartree energ DENC = -3247.67073299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48678073
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00124717
eigenvalues EBANDS = -342.57517123
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.79571861 eV
energy without entropy = 403.79696577 energy(sigma->0) = 403.79613433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4171280E+03 (-0.3982605E+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 = 1733.89070771
-Hartree energ DENC = -3247.67073299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48678073
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00313943
eigenvalues EBANDS = -759.70753404
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.33225761 eV
energy without entropy = -13.33539704 energy(sigma->0) = -13.33330409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1269251E+03 (-0.1262694E+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 = 1733.89070771
-Hartree energ DENC = -3247.67073299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48678073
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01370314
eigenvalues EBANDS = -886.64315833
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.25731819 eV
energy without entropy = -140.27102133 energy(sigma->0) = -140.26188590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8730477E+01 (-0.8711259E+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 = 1733.89070771
-Hartree energ DENC = -3247.67073299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48678073
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01900517
eigenvalues EBANDS = -895.37893731
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98779513 eV
energy without entropy = -149.00680031 energy(sigma->0) = -148.99413019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2409210E+00 (-0.2408124E+00)
number of electron 64.0000009 magnetization
augmentation part 1.0294785 magnetization
Broyden mixing:
rms(total) = 0.24784E+01 rms(broyden)= 0.24772E+01
rms(prec ) = 0.27927E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3247.67073299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.48678073
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01935207
eigenvalues EBANDS = -895.62020518
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22871611 eV
energy without entropy = -149.24806818 energy(sigma->0) = -149.23516680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1241901E+02 (-0.3770392E+01)
number of electron 64.0000008 magnetization
augmentation part 0.5828328 magnetization
Broyden mixing:
rms(total) = 0.13092E+01 rms(broyden)= 0.13090E+01
rms(prec ) = 0.14014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
1.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3361.46338055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.34669351
PAW double counting = 3164.69841048 -3065.99898732
entropy T*S EENTRO = 0.02731188
eigenvalues EBANDS = -775.95645348
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.80970633 eV
energy without entropy = -136.83701821 energy(sigma->0) = -136.81881029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1451420E+01 (-0.4720432E+00)
number of electron 64.0000008 magnetization
augmentation part 0.4615847 magnetization
Broyden mixing:
rms(total) = 0.60132E+00 rms(broyden)= 0.60112E+00
rms(prec ) = 0.66356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
1.2515 1.4001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3405.44594601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.09107868
PAW double counting = 5296.77788207 -5198.55620286
entropy T*S EENTRO = 0.02401563
eigenvalues EBANDS = -733.78581286
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.35828621 eV
energy without entropy = -135.38230184 energy(sigma->0) = -135.36629142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6292516E+00 (-0.9177271E-01)
number of electron 64.0000008 magnetization
augmentation part 0.4917721 magnetization
Broyden mixing:
rms(total) = 0.20977E+00 rms(broyden)= 0.20975E+00
rms(prec ) = 0.25007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
2.2265 1.1147 1.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3426.16765709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.95828596
PAW double counting = 6193.26927119 -6095.24758537
entropy T*S EENTRO = 0.02001966
eigenvalues EBANDS = -714.09806811
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.72903462 eV
energy without entropy = -134.74905428 energy(sigma->0) = -134.73570784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1544853E+00 (-0.2936261E-01)
number of electron 64.0000009 magnetization
augmentation part 0.4978302 magnetization
Broyden mixing:
rms(total) = 0.59881E-01 rms(broyden)= 0.59835E-01
rms(prec ) = 0.95141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3754
2.2094 1.1585 1.1585 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3447.51469581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.45183470
PAW double counting = 6653.45701016 -6555.57113645
entropy T*S EENTRO = 0.01751788
eigenvalues EBANDS = -693.95177892
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57454929 eV
energy without entropy = -134.59206717 energy(sigma->0) = -134.58038858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1956950E-01 (-0.5013501E-02)
number of electron 64.0000009 magnetization
augmentation part 0.4918088 magnetization
Broyden mixing:
rms(total) = 0.39914E-01 rms(broyden)= 0.39895E-01
rms(prec ) = 0.67904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
1.9894 1.9894 0.9556 1.1730 1.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3454.59827775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.72946674
PAW double counting = 6651.18686415 -6553.29438924
entropy T*S EENTRO = 0.01639084
eigenvalues EBANDS = -687.13173367
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55497978 eV
energy without entropy = -134.57137062 energy(sigma->0) = -134.56044340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8654546E-02 (-0.9268680E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4910642 magnetization
Broyden mixing:
rms(total) = 0.17558E-01 rms(broyden)= 0.17555E-01
rms(prec ) = 0.43038E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
2.4790 2.4790 1.0270 1.0270 1.1360 1.1360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3459.93188240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.87179645
PAW double counting = 6612.70335488 -6514.77778978
entropy T*S EENTRO = 0.01767107
eigenvalues EBANDS = -681.96617459
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54632524 eV
energy without entropy = -134.56399630 energy(sigma->0) = -134.55221559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5192973E-02 (-0.8540577E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4909264 magnetization
Broyden mixing:
rms(total) = 0.12682E-01 rms(broyden)= 0.12679E-01
rms(prec ) = 0.27472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6101
2.9951 2.5702 0.9300 1.2020 1.2020 1.1857 1.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3466.64932934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.08602348
PAW double counting = 6598.40675052 -6500.46406993
entropy T*S EENTRO = 0.01787652
eigenvalues EBANDS = -675.47508267
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54113226 eV
energy without entropy = -134.55900878 energy(sigma->0) = -134.54709110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.4142524E-02 (-0.4985426E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4907282 magnetization
Broyden mixing:
rms(total) = 0.99228E-02 rms(broyden)= 0.99207E-02
rms(prec ) = 0.17259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6983
3.7741 2.3830 2.1957 1.1266 1.1266 0.9353 1.0225 1.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3470.46266617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.12783808
PAW double counting = 6569.70700186 -6471.75010013
entropy T*S EENTRO = 0.01668145
eigenvalues EBANDS = -671.72072903
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.54527479 eV
energy without entropy = -134.56195624 energy(sigma->0) = -134.55083527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5970598E-02 (-0.2056309E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4911942 magnetization
Broyden mixing:
rms(total) = 0.63146E-02 rms(broyden)= 0.63126E-02
rms(prec ) = 0.10218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
4.8343 2.6571 2.2399 0.9697 0.9697 1.2237 1.2237 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3472.87032410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16801071
PAW double counting = 6576.21948058 -6478.26284598
entropy T*S EENTRO = 0.01677243
eigenvalues EBANDS = -669.35903817
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55124538 eV
energy without entropy = -134.56801781 energy(sigma->0) = -134.55683619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5481007E-02 (-0.1872827E-03)
number of electron 64.0000009 magnetization
augmentation part 0.4917527 magnetization
Broyden mixing:
rms(total) = 0.50056E-02 rms(broyden)= 0.50022E-02
rms(prec ) = 0.71526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8229
5.5923 2.5487 2.3453 1.2218 1.2218 1.2501 0.9834 0.9834 1.0413 1.0413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3473.75985263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16369436
PAW double counting = 6575.23636921 -6477.28067394
entropy T*S EENTRO = 0.01764189
eigenvalues EBANDS = -668.47060444
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.55672639 eV
energy without entropy = -134.57436829 energy(sigma->0) = -134.56260702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3396379E-02 (-0.3580143E-04)
number of electron 64.0000009 magnetization
augmentation part 0.4915297 magnetization
Broyden mixing:
rms(total) = 0.35813E-02 rms(broyden)= 0.35806E-02
rms(prec ) = 0.51124E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9248
6.3139 3.0009 2.3282 2.0073 1.0763 1.0763 1.2358 1.2358 1.0425 0.9277
0.9277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3473.96923523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15917137
PAW double counting = 6581.01077424 -6483.05588604
entropy T*S EENTRO = 0.01741544
eigenvalues EBANDS = -668.25906170
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56012277 eV
energy without entropy = -134.57753822 energy(sigma->0) = -134.56592792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3329402E-02 (-0.4995653E-04)
number of electron 64.0000009 magnetization
augmentation part 0.4913542 magnetization
Broyden mixing:
rms(total) = 0.12867E-02 rms(broyden)= 0.12850E-02
rms(prec ) = 0.23201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0074
7.2473 3.4887 2.3644 2.3644 1.0725 1.0725 1.1981 1.1981 1.1107 0.9412
1.0157 1.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3474.06024162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14818145
PAW double counting = 6584.07391188 -6486.11939218
entropy T*S EENTRO = 0.01719846
eigenvalues EBANDS = -668.15980932
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56345217 eV
energy without entropy = -134.58065064 energy(sigma->0) = -134.56918499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1324124E-02 (-0.9694586E-05)
number of electron 64.0000009 magnetization
augmentation part 0.4911992 magnetization
Broyden mixing:
rms(total) = 0.15359E-02 rms(broyden)= 0.15355E-02
rms(prec ) = 0.20389E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0264
7.6771 3.6096 2.3644 2.3644 1.0976 1.0976 1.2123 1.2123 1.4041 1.4041
0.9298 0.9847 0.9847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3474.13315827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14729407
PAW double counting = 6583.68702396 -6485.73297024
entropy T*S EENTRO = 0.01724225
eigenvalues EBANDS = -668.08690720
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56477630 eV
energy without entropy = -134.58201854 energy(sigma->0) = -134.57052371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7946624E-03 (-0.4664957E-05)
number of electron 64.0000009 magnetization
augmentation part 0.4911117 magnetization
Broyden mixing:
rms(total) = 0.62415E-03 rms(broyden)= 0.62395E-03
rms(prec ) = 0.96289E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1000
8.1906 4.1805 2.6451 2.6451 2.0284 1.0880 1.0880 1.1844 1.1844 1.2268
0.9418 0.9418 1.0274 1.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3474.18266205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14805582
PAW double counting = 6581.33794986 -6483.38372043
entropy T*S EENTRO = 0.01728575
eigenvalues EBANDS = -668.03917906
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56557096 eV
energy without entropy = -134.58285671 energy(sigma->0) = -134.57133288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3576677E-03 (-0.4164128E-05)
number of electron 64.0000009 magnetization
augmentation part 0.4912773 magnetization
Broyden mixing:
rms(total) = 0.78575E-03 rms(broyden)= 0.78548E-03
rms(prec ) = 0.92860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0875
8.2314 4.6594 2.5940 2.5940 1.8917 1.4533 1.4533 1.1118 1.1118 1.1966
1.1966 0.9438 0.9438 0.9651 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3474.13344657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14563058
PAW double counting = 6580.17218170 -6482.21752684
entropy T*S EENTRO = 0.01734349
eigenvalues EBANDS = -668.08681013
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56592863 eV
energy without entropy = -134.58327212 energy(sigma->0) = -134.57170979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.8362651E-04 (-0.8768690E-06)
number of electron 64.0000009 magnetization
augmentation part 0.4912990 magnetization
Broyden mixing:
rms(total) = 0.30579E-03 rms(broyden)= 0.30557E-03
rms(prec ) = 0.40026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0892
8.5841 5.1363 2.9466 2.5370 2.1424 1.2436 1.2436 1.0957 1.0957 1.1710
1.1710 0.9467 0.9706 0.9706 1.0861 1.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3474.14791098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14637759
PAW double counting = 6580.98389466 -6483.02918580
entropy T*S EENTRO = 0.01729266
eigenvalues EBANDS = -668.07317953
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56601225 eV
energy without entropy = -134.58330492 energy(sigma->0) = -134.57177647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.3974928E-04 (-0.3361021E-06)
number of electron 64.0000009 magnetization
augmentation part 0.4912809 magnetization
Broyden mixing:
rms(total) = 0.22057E-03 rms(broyden)= 0.22049E-03
rms(prec ) = 0.27936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0880
8.7172 5.4042 3.0016 2.3737 2.0025 1.5445 1.5445 1.1027 1.1027 1.2226
1.2226 1.1353 1.1353 0.9485 0.9485 1.0446 1.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3474.14918736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14640021
PAW double counting = 6580.80570162 -6482.85100075
entropy T*S EENTRO = 0.01728489
eigenvalues EBANDS = -668.07194976
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56605200 eV
energy without entropy = -134.58333689 energy(sigma->0) = -134.57181363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3311560E-04 (-0.2257879E-06)
number of electron 64.0000009 magnetization
augmentation part 0.4912538 magnetization
Broyden mixing:
rms(total) = 0.12896E-03 rms(broyden)= 0.12885E-03
rms(prec ) = 0.16851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1488
8.9745 6.1382 3.4374 2.5605 2.2930 2.2930 1.2155 1.2155 1.0798 1.0798
1.1691 1.1691 1.0989 1.0989 0.9944 0.9944 0.9718 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3474.15532251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14656959
PAW double counting = 6581.25150389 -6483.29694283
entropy T*S EENTRO = 0.01728156
eigenvalues EBANDS = -668.06587396
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56608512 eV
energy without entropy = -134.58336667 energy(sigma->0) = -134.57184564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.2295662E-04 (-0.2600150E-06)
number of electron 64.0000009 magnetization
augmentation part 0.4912282 magnetization
Broyden mixing:
rms(total) = 0.18524E-03 rms(broyden)= 0.18520E-03
rms(prec ) = 0.20871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1011
8.9770 6.2633 3.4664 2.6112 2.2047 2.0841 1.3145 1.3145 1.1005 1.1005
1.1711 1.1711 1.2452 1.2452 0.9618 0.9618 0.9111 0.9085 0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3474.15688506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14655357
PAW double counting = 6581.38200361 -6483.42740457
entropy T*S EENTRO = 0.01726990
eigenvalues EBANDS = -668.06434466
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56610807 eV
energy without entropy = -134.58337797 energy(sigma->0) = -134.57186471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.1689934E-05 (-0.6540670E-07)
number of electron 64.0000009 magnetization
augmentation part 0.4912282 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1733.89070771
-Hartree energ DENC = -3474.15556594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14645566
PAW double counting = 6581.23597694 -6483.28134727
entropy T*S EENTRO = 0.01727856
eigenvalues EBANDS = -668.06560686
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.56610976 eV
energy without entropy = -134.58338832 energy(sigma->0) = -134.57186928
--------------------------------------------------------------------------------------------------------
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 -72.3861 2 -71.9132 3 -72.1454 4 -93.2922 5 -92.9565
6 -93.0427 7 -92.7231 8 -92.6627 9 -92.5945 10 -80.1612
11 -40.1706 12 -40.1066 13 -40.1882 14 -40.0329 15 -40.0539
16 -40.1609 17 -40.2981 18 -40.1845 19 -44.4807 20 -39.6397
21 -39.6700 22 -39.9303 23 -39.7993 24 -39.7864 25 -39.7009
26 -39.7640 27 -39.7491 28 -42.8658 29 -42.6862
E-fermi : -5.0562 XC(G=0): -1.8708 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5132 2.00000
2 -20.3215 2.00000
3 -20.1392 2.00000
4 -19.5690 2.00000
5 -13.5340 2.00000
6 -13.0125 2.00000
7 -12.7333 2.00000
8 -12.6659 2.00000
9 -12.1760 2.00000
10 -11.3393 2.00000
11 -11.1802 2.00000
12 -10.7606 2.00000
13 -9.3731 2.00000
14 -9.2849 2.00000
15 -9.0861 2.00000
16 -8.8748 2.00000
17 -8.7356 2.00000
18 -8.3898 2.00000
19 -8.2016 2.00000
20 -8.0031 2.00000
21 -7.8138 2.00000
22 -7.6448 2.00000
23 -7.4297 2.00000
24 -7.2959 2.00000
25 -7.2478 2.00000
26 -7.2258 2.00000
27 -7.1459 2.00000
28 -6.9579 2.00000
29 -6.8973 2.00000
30 -5.8244 2.00000
31 -5.4401 2.02057
32 -5.2161 1.97984
33 -0.5970 -0.00000
34 -0.3251 -0.00000
35 -0.0655 -0.00000
36 0.0656 -0.00000
37 0.1934 -0.00000
38 0.4240 0.00000
39 0.5053 0.00000
40 0.6815 0.00000
41 0.7043 0.00000
42 0.7863 0.00000
43 0.8850 0.00000
44 0.9156 0.00000
45 1.0423 0.00000
46 1.1318 0.00000
47 1.1983 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.5131 2.00000
2 -20.3215 2.00000
3 -20.1392 2.00000
4 -19.5690 2.00000
5 -13.5339 2.00000
6 -13.0125 2.00000
7 -12.7333 2.00000
8 -12.6659 2.00000
9 -12.1759 2.00000
10 -11.3391 2.00000
11 -11.1800 2.00000
12 -10.7605 2.00000
13 -9.3730 2.00000
14 -9.2847 2.00000
15 -9.0860 2.00000
16 -8.8747 2.00000
17 -8.7355 2.00000
18 -8.3897 2.00000
19 -8.2016 2.00000
20 -8.0030 2.00000
21 -7.8140 2.00000
22 -7.6448 2.00000
23 -7.4295 2.00000
24 -7.2958 2.00000
25 -7.2477 2.00000
26 -7.2256 2.00000
27 -7.1458 2.00000
28 -6.9578 2.00000
29 -6.8973 2.00000
30 -5.8242 2.00000
31 -5.4398 2.02067
32 -5.2160 1.97940
33 -0.6040 -0.00000
34 -0.2427 -0.00000
35 -0.0484 -0.00000
36 0.1035 -0.00000
37 0.1405 -0.00000
38 0.4497 0.00000
39 0.4897 0.00000
40 0.6917 0.00000
41 0.7664 0.00000
42 0.7992 0.00000
43 0.8810 0.00000
44 0.9041 0.00000
45 0.9730 0.00000
46 1.0226 0.00000
47 1.1267 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.5131 2.00000
2 -20.3214 2.00000
3 -20.1392 2.00000
4 -19.5690 2.00000
5 -13.5339 2.00000
6 -13.0125 2.00000
7 -12.7333 2.00000
8 -12.6658 2.00000
9 -12.1759 2.00000
10 -11.3392 2.00000
11 -11.1801 2.00000
12 -10.7605 2.00000
13 -9.3729 2.00000
14 -9.2848 2.00000
15 -9.0860 2.00000
16 -8.8746 2.00000
17 -8.7355 2.00000
18 -8.3898 2.00000
19 -8.2016 2.00000
20 -8.0030 2.00000
21 -7.8137 2.00000
22 -7.6448 2.00000
23 -7.4296 2.00000
24 -7.2958 2.00000
25 -7.2478 2.00000
26 -7.2258 2.00000
27 -7.1460 2.00000
28 -6.9579 2.00000
29 -6.8972 2.00000
30 -5.8240 2.00000
31 -5.4395 2.02074
32 -5.2159 1.97918
33 -0.6050 -0.00000
34 -0.3126 -0.00000
35 0.0017 -0.00000
36 0.1039 -0.00000
37 0.2149 -0.00000
38 0.3749 0.00000
39 0.5372 0.00000
40 0.5854 0.00000
41 0.7099 0.00000
42 0.7319 0.00000
43 0.8637 0.00000
44 1.0085 0.00000
45 1.0262 0.00000
46 1.1367 0.00000
47 1.1627 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.5130 2.00000
2 -20.3214 2.00000
3 -20.1392 2.00000
4 -19.5690 2.00000
5 -13.5338 2.00000
6 -13.0124 2.00000
7 -12.7332 2.00000
8 -12.6658 2.00000
9 -12.1759 2.00000
10 -11.3390 2.00000
11 -11.1799 2.00000
12 -10.7603 2.00000
13 -9.3729 2.00000
14 -9.2846 2.00000
15 -9.0859 2.00000
16 -8.8746 2.00000
17 -8.7354 2.00000
18 -8.3897 2.00000
19 -8.2014 2.00000
20 -8.0030 2.00000
21 -7.8139 2.00000
22 -7.6449 2.00000
23 -7.4294 2.00000
24 -7.2957 2.00000
25 -7.2477 2.00000
26 -7.2257 2.00000
27 -7.1460 2.00000
28 -6.9579 2.00000
29 -6.8972 2.00000
30 -5.8240 2.00000
31 -5.4394 2.02078
32 -5.2157 1.97881
33 -0.6106 -0.00000
34 -0.2453 -0.00000
35 0.0059 -0.00000
36 0.1528 -0.00000
37 0.2058 -0.00000
38 0.4229 0.00000
39 0.5003 0.00000
40 0.6011 0.00000
41 0.7174 0.00000
42 0.8149 0.00000
43 0.8660 0.00000
44 0.9396 0.00000
45 1.0110 0.00000
46 1.0182 0.00000
47 1.0718 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
13.794 16.561 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.561 19.885 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.144 -0.002 -0.001 -9.867 -0.004 -0.002
-0.000 -0.000 -0.002 -7.096 -0.008 -0.004 -9.790 -0.013
-0.000 -0.000 -0.001 -0.008 -7.144 -0.002 -0.013 -9.866
0.000 0.001 -9.867 -0.004 -0.002 -12.969 -0.006 -0.002
0.000 0.000 -0.004 -9.790 -0.013 -0.006 -12.850 -0.021
-0.000 -0.000 -0.002 -0.013 -9.866 -0.002 -0.021 -12.969
total augmentation occupancy for first ion, spin component: 1
7.506 -3.433 -0.019 -0.001 0.017 0.004 -0.001 -0.006
-3.433 1.647 0.028 0.005 -0.011 -0.004 0.001 0.004
-0.019 0.028 2.359 0.014 0.023 -0.432 -0.008 -0.006
-0.001 0.005 0.014 2.058 0.054 -0.008 -0.243 -0.033
0.017 -0.011 0.023 0.054 2.351 -0.006 -0.033 -0.430
0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2170.29534 -214.07062 -222.33591 195.03557 -66.15045 16.83863
Hartree 2510.73678 495.14544 468.26973 103.60424 -51.10897 8.64032
E(xc) -230.16849 -230.81801 -230.75062 0.19749 -0.02295 0.12065
Local -5320.95293 -935.21974 -899.68367 -295.11569 117.66195 -20.32900
n-local 108.82018 106.64548 104.38458 1.32992 0.66680 0.31529
augment -20.34755 -20.08203 -20.90100 0.08331 0.22494 -0.27281
Kinetic 772.59078 789.51416 792.24638 -4.96655 -1.28820 -5.25829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5566137 -3.4160327 -3.3012155 0.1682990 -0.0168830 0.0547797
in kB -2.6381138 -2.5338380 -2.4486725 0.1248356 -0.0125229 0.0406328
external PRESSURE = -2.5402081 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
-----------------------------------------------------------------------------------------------
0.491E+02 0.225E+02 -.179E+02 -.492E+02 -.211E+02 0.183E+02 0.312E-01 -.140E+01 -.322E+00 -.757E-04 0.129E-03 -.854E-04
-.454E+02 -.917E+01 -.273E+02 0.446E+02 0.968E+01 0.260E+02 0.808E+00 -.512E+00 0.121E+01 0.116E-03 0.329E-03 -.267E-03
0.416E+02 0.389E+02 0.631E+02 -.351E+02 -.390E+02 -.565E+02 -.653E+01 0.139E+00 -.657E+01 -.205E-03 -.150E-03 -.911E-04
0.208E+02 -.940E+02 -.995E+02 -.214E+02 0.951E+02 0.102E+03 0.633E+00 -.112E+01 -.245E+01 -.622E-03 -.327E-03 0.333E-04
0.111E+03 -.437E+01 0.210E+02 -.113E+03 0.476E+01 -.213E+02 0.246E+01 -.396E+00 0.339E+00 0.461E-03 0.325E-04 0.224E-04
-.170E+02 0.137E+03 -.133E+02 0.176E+02 -.139E+03 0.135E+02 -.601E+00 0.208E+01 -.212E+00 -.228E-03 0.332E-03 -.158E-04
-.637E+02 0.145E+01 0.120E+03 0.635E+02 -.181E+01 -.122E+03 0.157E+00 0.388E+00 0.219E+01 0.662E-03 0.256E-03 0.612E-03
-.983E+02 -.600E+02 -.340E+02 0.100E+03 0.606E+02 0.342E+02 -.186E+01 -.632E+00 -.138E+00 -.617E-03 -.280E-03 -.149E-03
0.358E+02 0.480E+02 -.125E+03 -.364E+02 -.487E+02 0.127E+03 0.574E+00 0.623E+00 -.233E+01 0.476E-03 0.200E-03 -.452E-03
-.913E+02 -.102E+03 0.797E+02 0.126E+03 0.955E+02 -.667E+02 -.348E+02 0.631E+01 -.130E+02 -.554E-03 0.252E-03 -.669E-03
0.213E+02 -.460E+02 -.138E+02 -.231E+02 0.486E+02 0.141E+02 0.183E+01 -.251E+01 -.359E+00 -.447E-04 -.110E-04 -.421E-05
-.178E+02 -.753E+01 -.465E+02 0.197E+02 0.704E+01 0.490E+02 -.190E+01 0.474E+00 -.252E+01 -.424E-04 0.331E-05 0.209E-04
0.204E+02 -.370E+02 0.410E+01 -.212E+02 0.399E+02 -.417E+01 0.787E+00 -.299E+01 0.658E-01 0.312E-04 0.123E-04 -.596E-05
0.227E+02 0.176E+02 -.263E+02 -.243E+02 -.190E+02 0.285E+02 0.161E+01 0.142E+01 -.223E+01 0.179E-04 -.499E-05 0.152E-04
0.187E+02 0.154E+02 0.373E+02 -.195E+02 -.167E+02 -.400E+02 0.776E+00 0.129E+01 0.267E+01 0.137E-04 0.748E-05 0.547E-05
-.152E+02 0.276E+02 0.284E+02 0.171E+02 -.281E+02 -.308E+02 -.190E+01 0.514E+00 0.234E+01 -.250E-04 -.142E-04 -.780E-05
0.224E+02 0.409E+02 0.590E+00 -.248E+02 -.429E+02 -.768E+00 0.232E+01 0.202E+01 0.183E+00 0.118E-05 0.103E-04 0.677E-05
-.138E+02 0.236E+02 -.363E+02 0.153E+02 -.240E+02 0.390E+02 -.154E+01 0.451E+00 -.265E+01 -.197E-04 -.294E-04 0.177E-04
0.260E+02 -.391E+02 0.961E+02 -.288E+02 0.414E+02 -.104E+03 0.275E+01 -.227E+01 0.744E+01 -.114E-03 0.625E-04 -.177E-03
-.132E+02 -.340E+02 0.357E+02 0.140E+02 0.365E+02 -.373E+02 -.760E+00 -.251E+01 0.157E+01 0.508E-04 0.225E-04 0.170E-05
-.221E+02 0.354E+02 0.313E+02 0.234E+02 -.379E+02 -.326E+02 -.128E+01 0.244E+01 0.135E+01 0.573E-04 0.821E-05 -.141E-04
-.229E+02 -.157E+02 0.281E+02 0.242E+02 0.162E+02 -.307E+02 -.138E+01 -.576E+00 0.265E+01 -.505E-05 -.167E-05 -.417E-04
-.253E+02 0.169E+02 -.255E+02 0.271E+02 -.187E+02 0.272E+02 -.179E+01 0.185E+01 -.164E+01 0.127E-04 -.226E-04 0.244E-04
-.663E+01 -.397E+02 -.224E+02 0.637E+01 0.423E+02 0.239E+02 0.260E+00 -.263E+01 -.152E+01 -.903E-05 0.114E-04 0.325E-04
0.254E+02 -.157E+02 -.272E+02 -.279E+02 0.173E+02 0.276E+02 0.257E+01 -.161E+01 -.443E+00 -.253E-04 0.422E-04 0.321E-04
-.139E+02 0.359E+01 -.446E+02 0.156E+02 -.335E+01 0.471E+02 -.168E+01 -.237E+00 -.250E+01 0.466E-04 0.662E-05 0.626E-04
0.725E+01 0.445E+02 -.140E+02 -.799E+01 -.474E+02 0.136E+02 0.750E+00 0.294E+01 0.365E+00 -.222E-05 -.365E-04 0.171E-04
0.295E+02 0.720E+02 0.395E+02 -.322E+02 -.782E+02 -.422E+02 0.272E+01 0.616E+01 0.273E+01 -.107E-03 -.209E-03 -.110E-03
0.447E+02 -.458E+02 0.347E+01 -.498E+02 0.509E+02 -.258E+01 0.510E+01 -.507E+01 -.885E+00 -.160E-03 0.155E-03 0.933E-05
-----------------------------------------------------------------------------------------------
0.299E+02 -.466E+01 0.147E+02 -.114E-12 0.995E-13 -.142E-13 -.299E+02 0.464E+01 -.147E+02 -.908E-03 0.786E-03 -.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.02384 5.70503 6.26371 -0.003277 -0.019730 -0.003907
11.46810 5.74048 6.58465 -0.008832 0.003982 -0.021162
9.18742 5.23034 4.98810 -0.060783 0.035559 0.006703
5.05861 7.08122 6.50614 0.039579 -0.007670 -0.068666
2.29700 5.83253 5.97274 0.001350 0.001844 0.008387
4.69858 4.08323 6.32215 -0.010703 0.004929 -0.009771
10.87597 5.53087 4.94973 0.023305 0.026396 -0.009084
13.01571 6.47389 6.91162 0.008343 -0.005185 0.027798
10.50244 5.13236 7.91121 -0.008262 -0.013845 0.016571
6.15785 7.30878 5.27039 -0.026191 -0.019072 0.034421
4.17834 8.27352 6.66823 0.007563 0.009356 -0.001828
5.94115 6.85209 7.67814 0.025345 -0.011074 0.030512
1.93208 7.27850 5.93956 0.003163 0.003611 -0.005814
1.53010 5.14426 7.05329 0.006658 0.006808 -0.006694
1.93013 5.19921 4.66966 0.002637 0.000210 -0.005332
5.63227 3.83391 5.18233 0.000159 -0.002683 -0.001591
3.56023 3.12056 6.22992 0.002517 0.001160 0.005616
5.44246 3.86940 7.59772 0.010441 0.001190 0.009351
5.80601 7.57534 4.40485 0.023065 -0.010128 0.013159
11.25161 6.76491 4.19179 -0.006271 -0.013090 0.006807
11.48946 4.33524 4.29535 -0.008794 -0.008044 -0.002892
13.68897 6.74557 5.60397 0.002580 0.001930 -0.008408
13.89010 5.56624 7.71595 -0.019949 0.006885 -0.006230
12.88527 7.76359 7.65827 -0.004170 -0.000568 -0.002690
9.25227 5.91878 8.12934 -0.004571 -0.000691 -0.002754
11.35198 5.26293 9.13840 -0.005174 0.003014 -0.005508
10.14029 3.69403 7.73150 0.004400 0.008528 0.001042
8.80632 4.37299 4.60106 -0.014690 0.008475 0.000088
8.47193 5.94582 5.10726 0.020562 -0.012099 0.001873
-----------------------------------------------------------------------------------
total drift: -0.008751 -0.015498 -0.003781
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5661097643 eV
energy without entropy= -134.5833883202 energy(sigma->0) = -134.57186928
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.194 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.956 2.250 0.013 3.220
4 0.681 0.969 0.261 1.911
5 0.693 0.988 0.167 1.847
6 0.693 0.993 0.164 1.849
7 0.678 0.982 0.240 1.901
8 0.691 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.246 2.938 0.010 4.195
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.158 0.004 0.000 0.163
--------------------------------------------------
tot 11.15 15.51 1.21 27.87
total amount of memory used by VASP MPI-rank0 411354. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3187. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 149.781
User time (sec): 148.533
System time (sec): 1.248
Elapsed time (sec): 149.948
Maximum memory used (kb): 1190460.
Average memory used (kb): N/A
Minor page faults: 168137
Major page faults: 0
Voluntary context switches: 2758