./iterations/neb1_max2_image01_iter43_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 22:51:25
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 0.310 0.445 0.518- 4 1.72 5 1.76 6 1.76
2 0.726 0.507 0.552- 8 1.74 9 1.75 7 1.76
3 0.574 0.466 0.420- 29 1.02 28 1.03 7 1.72
4 0.379 0.559 0.538- 11 1.50 12 1.50 10 1.67 1 1.72
5 0.195 0.455 0.494- 15 1.49 14 1.49 13 1.50 1 1.76
6 0.355 0.310 0.523- 17 1.49 16 1.49 18 1.50 1 1.76
7 0.686 0.490 0.416- 20 1.48 21 1.49 3 1.72 2 1.76
8 0.829 0.568 0.579- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.661 0.456 0.663- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.452 0.577 0.435- 19 0.97 29 1.26 4 1.67
11 0.320 0.659 0.552- 4 1.50
12 0.438 0.541 0.637- 4 1.50
13 0.170 0.576 0.491- 5 1.50
14 0.144 0.398 0.584- 5 1.49
15 0.170 0.403 0.386- 5 1.49
16 0.417 0.289 0.428- 6 1.49
17 0.279 0.230 0.515- 6 1.49
18 0.404 0.292 0.630- 6 1.50
19 0.429 0.600 0.364- 10 0.97
20 0.711 0.592 0.353- 7 1.48
21 0.727 0.390 0.362- 7 1.49
22 0.874 0.591 0.470- 8 1.50
23 0.888 0.493 0.646- 8 1.50
24 0.820 0.676 0.642- 8 1.50
25 0.578 0.522 0.681- 9 1.49
26 0.718 0.467 0.765- 9 1.50
27 0.637 0.337 0.648- 9 1.49
28 0.548 0.393 0.387- 3 1.03
29 0.525 0.524 0.429- 3 1.02 10 1.26
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)
0.310152860 0.445292860 0.517883530
0.725986310 0.506797710 0.552447190
0.573585090 0.465872630 0.419571460
0.378737380 0.558595220 0.537653240
0.194817510 0.454893320 0.494048590
0.354582470 0.309839990 0.522945660
0.686295500 0.490240710 0.415711120
0.828946960 0.567992970 0.579303840
0.661195620 0.456344970 0.662572920
0.452366020 0.576823140 0.435353210
0.320202760 0.658627390 0.551563100
0.437996110 0.540574790 0.636629750
0.170156260 0.575772260 0.491379010
0.143501020 0.397841460 0.584156780
0.170227180 0.402523950 0.385573700
0.416990600 0.288933110 0.428304220
0.278904630 0.229512380 0.515258560
0.404403090 0.291789990 0.629591950
0.428989680 0.600223370 0.364174960
0.711184130 0.591938320 0.352893110
0.727042120 0.390204200 0.361826610
0.873925980 0.590908470 0.470361740
0.887593630 0.492720790 0.646470620
0.820275400 0.675588100 0.641638240
0.578135310 0.522019510 0.680960420
0.718222510 0.467274360 0.765179540
0.637214560 0.336681840 0.647706860
0.548154510 0.392870020 0.386716690
0.524648760 0.524270500 0.428543910
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)
0.31015286 0.44529286 0.51788353
0.72598631 0.50679771 0.55244719
0.57358509 0.46587263 0.41957146
0.37873738 0.55859522 0.53765324
0.19481751 0.45489332 0.49404859
0.35458247 0.30983999 0.52294566
0.68629550 0.49024071 0.41571112
0.82894696 0.56799297 0.57930384
0.66119562 0.45634497 0.66257292
0.45236602 0.57682314 0.43535321
0.32020276 0.65862739 0.55156310
0.43799611 0.54057479 0.63662975
0.17015626 0.57577226 0.49137901
0.14350102 0.39784146 0.58415678
0.17022718 0.40252395 0.38557370
0.41699060 0.28893311 0.42830422
0.27890463 0.22951238 0.51525856
0.40440309 0.29178999 0.62959195
0.42898968 0.60022337 0.36417496
0.71118413 0.59193832 0.35289311
0.72704212 0.39020420 0.36182661
0.87392598 0.59090847 0.47036174
0.88759363 0.49272079 0.64647062
0.82027540 0.67558810 0.64163824
0.57813531 0.52201951 0.68096042
0.71822251 0.46727436 0.76517954
0.63721456 0.33668184 0.64770686
0.54815451 0.39287002 0.38671669
0.52464876 0.52427050 0.42854391
position of ions in cartesian coordinates (Angst):
4.65229290 5.34351432 6.21460236
10.88979465 6.08157252 6.62936628
8.60377635 5.59047156 5.03485752
5.68106070 6.70314264 6.45183888
2.92226265 5.45871984 5.92858308
5.31873705 3.71807988 6.27534792
10.29443250 5.88288852 4.98853344
12.43420440 6.81591564 6.95164608
9.91793430 5.47613964 7.95087504
6.78549030 6.92187768 5.22423852
4.80304140 7.90352868 6.61875720
6.56994165 6.48689748 7.63955700
2.55234390 6.90926712 5.89654812
2.15251530 4.77409752 7.00988136
2.55340770 4.83028740 4.62688440
6.25485900 3.46719732 5.13965064
4.18356945 2.75414856 6.18310272
6.06604635 3.50147988 7.55510340
6.43484520 7.20268044 4.37009952
10.66776195 7.10325984 4.23471732
10.90563180 4.68245040 4.34191932
13.10888970 7.09090164 5.64434088
13.31390445 5.91264948 7.75764744
12.30413100 8.10705720 7.69965888
8.67202965 6.26423412 8.17152504
10.77333765 5.60729232 9.18215448
9.55821840 4.04018208 7.77248232
8.22231765 4.71444024 4.64060028
7.86973140 6.29124600 5.14252692
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2428
Maximum index for augmentation-charges 4327 (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) : 0.4124137E+03 (-0.1592058E+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 = 2103.86046688
-Hartree energ DENC = -3610.19110064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.50688486
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01626752
eigenvalues EBANDS = -342.41162706
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.41373806 eV
energy without entropy = 412.43000558 energy(sigma->0) = 412.41916056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.4195448E+03 (-0.4017909E+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 = 2103.86046688
-Hartree energ DENC = -3610.19110064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.50688486
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00639458
eigenvalues EBANDS = -761.97910600
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.13107878 eV
energy without entropy = -7.13747336 energy(sigma->0) = -7.13321031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1335361E+03 (-0.1329376E+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 = 2103.86046688
-Hartree energ DENC = -3610.19110064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.50688486
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01563128
eigenvalues EBANDS = -895.52446912
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.66720520 eV
energy without entropy = -140.68283648 energy(sigma->0) = -140.67241563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7685891E+01 (-0.7669282E+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 = 2103.86046688
-Hartree energ DENC = -3610.19110064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.50688486
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01537574
eigenvalues EBANDS = -903.21010479
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.35309641 eV
energy without entropy = -148.36847215 energy(sigma->0) = -148.35822166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1407880E+00 (-0.1407147E+00)
number of electron 64.0000025 magnetization
augmentation part 1.0426749 magnetization
Broyden mixing:
rms(total) = 0.24913E+01 rms(broyden)= 0.24902E+01
rms(prec ) = 0.28102E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3610.19110064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.50688486
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01544103
eigenvalues EBANDS = -903.35095808
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.49388440 eV
energy without entropy = -148.50932544 energy(sigma->0) = -148.49903142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 443
total energy-change (2. order) : 0.1271612E+02 (-0.3655202E+01)
number of electron 64.0000022 magnetization
augmentation part 0.6070600 magnetization
Broyden mixing:
rms(total) = 0.13176E+01 rms(broyden)= 0.13174E+01
rms(prec ) = 0.14125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
1.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3724.10010411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.23132582
PAW double counting = 3177.13442225 -3078.44613146
entropy T*S EENTRO = 0.01172606
eigenvalues EBANDS = -783.11545822
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.77776135 eV
energy without entropy = -135.78948741 energy(sigma->0) = -135.78167004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1494836E+01 (-0.5492343E+00)
number of electron 64.0000022 magnetization
augmentation part 0.4682641 magnetization
Broyden mixing:
rms(total) = 0.60206E+00 rms(broyden)= 0.60179E+00
rms(prec ) = 0.66595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
1.3195 1.3195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3770.82506824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.09423499
PAW double counting = 5391.34765704 -5293.17972166
entropy T*S EENTRO = 0.01160228
eigenvalues EBANDS = -738.23808822
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28292550 eV
energy without entropy = -134.29452777 energy(sigma->0) = -134.28679292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6358347E+00 (-0.9437830E-01)
number of electron 64.0000022 magnetization
augmentation part 0.5002808 magnetization
Broyden mixing:
rms(total) = 0.21745E+00 rms(broyden)= 0.21743E+00
rms(prec ) = 0.26177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
2.2125 1.1276 1.1276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3790.08645451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.78762999
PAW double counting = 6228.36832877 -6130.37893482
entropy T*S EENTRO = 0.01184845
eigenvalues EBANDS = -719.85596702
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.64709082 eV
energy without entropy = -133.65893927 energy(sigma->0) = -133.65104031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1851418E+00 (-0.3023831E-01)
number of electron 64.0000022 magnetization
augmentation part 0.5066599 magnetization
Broyden mixing:
rms(total) = 0.57772E-01 rms(broyden)= 0.57722E-01
rms(prec ) = 0.97870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4288
2.2192 1.0716 1.2121 1.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3812.86581012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.33562941
PAW double counting = 6700.28249084 -6602.43291399
entropy T*S EENTRO = 0.01237423
eigenvalues EBANDS = -698.30017771
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.46194904 eV
energy without entropy = -133.47432327 energy(sigma->0) = -133.46607378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.2595730E-01 (-0.7221449E-02)
number of electron 64.0000022 magnetization
augmentation part 0.4989569 magnetization
Broyden mixing:
rms(total) = 0.41426E-01 rms(broyden)= 0.41405E-01
rms(prec ) = 0.69838E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5312
2.2154 2.2154 0.9178 1.1538 1.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3821.90794465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.67862676
PAW double counting = 6708.57638982 -6610.71731199
entropy T*S EENTRO = 0.01259513
eigenvalues EBANDS = -689.58480513
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.43599174 eV
energy without entropy = -133.44858688 energy(sigma->0) = -133.44019012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1185015E-01 (-0.1237268E-02)
number of electron 64.0000022 magnetization
augmentation part 0.4996453 magnetization
Broyden mixing:
rms(total) = 0.18228E-01 rms(broyden)= 0.18224E-01
rms(prec ) = 0.41772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
2.4177 2.4177 1.1786 1.1786 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3827.67469008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.80193662
PAW double counting = 6660.20440145 -6562.30390717
entropy T*S EENTRO = 0.01257855
eigenvalues EBANDS = -683.97091927
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.42414159 eV
energy without entropy = -133.43672014 energy(sigma->0) = -133.42833444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3689279E-02 (-0.6804094E-03)
number of electron 64.0000022 magnetization
augmentation part 0.5006925 magnetization
Broyden mixing:
rms(total) = 0.14699E-01 rms(broyden)= 0.14697E-01
rms(prec ) = 0.30288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5804
2.9934 2.5250 0.9290 1.1677 1.1677 1.1399 1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3832.11603477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.93405963
PAW double counting = 6658.71142334 -6560.79898729
entropy T*S EENTRO = 0.01252490
eigenvalues EBANDS = -679.66989645
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.42045231 eV
energy without entropy = -133.43297721 energy(sigma->0) = -133.42462728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2178475E-02 (-0.4461141E-03)
number of electron 64.0000022 magnetization
augmentation part 0.4999707 magnetization
Broyden mixing:
rms(total) = 0.91375E-02 rms(broyden)= 0.91348E-02
rms(prec ) = 0.18288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6854
3.6194 2.3894 2.1878 1.1340 1.1340 0.9452 1.0367 1.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3836.24857501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.00955713
PAW double counting = 6642.57853596 -6544.65178002
entropy T*S EENTRO = 0.01273027
eigenvalues EBANDS = -675.62955744
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.42263079 eV
energy without entropy = -133.43536105 energy(sigma->0) = -133.42687421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7872799E-02 (-0.3579674E-03)
number of electron 64.0000022 magnetization
augmentation part 0.4995686 magnetization
Broyden mixing:
rms(total) = 0.73896E-02 rms(broyden)= 0.73859E-02
rms(prec ) = 0.11676E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7697
4.6835 2.4551 2.4551 1.2013 1.2013 1.0554 1.0554 0.9804 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3839.03283074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.05557454
PAW double counting = 6645.56392731 -6547.63659601
entropy T*S EENTRO = 0.01312444
eigenvalues EBANDS = -672.90016145
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.43050359 eV
energy without entropy = -133.44362803 energy(sigma->0) = -133.43487840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5387274E-02 (-0.1166772E-03)
number of electron 64.0000022 magnetization
augmentation part 0.5002287 magnetization
Broyden mixing:
rms(total) = 0.40157E-02 rms(broyden)= 0.40132E-02
rms(prec ) = 0.68047E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7665
5.2230 2.4899 2.4899 1.1174 1.1174 1.2380 1.2380 1.0305 0.8606 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3839.90639853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.04946900
PAW double counting = 6640.52985262 -6542.60421137
entropy T*S EENTRO = 0.01307792
eigenvalues EBANDS = -672.02413882
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.43589086 eV
energy without entropy = -133.44896878 energy(sigma->0) = -133.44025017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3680245E-02 (-0.5007166E-04)
number of electron 64.0000022 magnetization
augmentation part 0.5003759 magnetization
Broyden mixing:
rms(total) = 0.37346E-02 rms(broyden)= 0.37331E-02
rms(prec ) = 0.55579E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
5.7514 2.7899 2.3218 1.5767 1.1346 1.1346 1.1861 1.1861 1.0184 1.0184
0.8560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.11783542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.04120066
PAW double counting = 6642.50275188 -6544.57859603
entropy T*S EENTRO = 0.01302069
eigenvalues EBANDS = -671.80657120
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.43957111 eV
energy without entropy = -133.45259179 energy(sigma->0) = -133.44391134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2882720E-02 (-0.1899985E-04)
number of electron 64.0000022 magnetization
augmentation part 0.5004545 magnetization
Broyden mixing:
rms(total) = 0.18777E-02 rms(broyden)= 0.18774E-02
rms(prec ) = 0.33161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9647
6.8386 3.2617 2.4616 2.1847 1.1353 1.1353 1.3665 1.2004 1.2004 0.9021
0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.18190201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.03050432
PAW double counting = 6644.80597483 -6546.88149878
entropy T*S EENTRO = 0.01311235
eigenvalues EBANDS = -671.73510284
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44245383 eV
energy without entropy = -133.45556617 energy(sigma->0) = -133.44682461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2458031E-02 (-0.3278524E-04)
number of electron 64.0000022 magnetization
augmentation part 0.5002516 magnetization
Broyden mixing:
rms(total) = 0.16001E-02 rms(broyden)= 0.15993E-02
rms(prec ) = 0.22276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9614
7.2286 3.6612 2.3274 2.3274 1.1186 1.1186 1.4899 1.1469 1.1469 0.8840
0.9752 1.0364 1.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.31040483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02811522
PAW double counting = 6648.26857901 -6550.34407245
entropy T*S EENTRO = 0.01315085
eigenvalues EBANDS = -671.60673798
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44491186 eV
energy without entropy = -133.45806271 energy(sigma->0) = -133.44929547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7283414E-03 (-0.6046677E-05)
number of electron 64.0000022 magnetization
augmentation part 0.5002495 magnetization
Broyden mixing:
rms(total) = 0.86119E-03 rms(broyden)= 0.86079E-03
rms(prec ) = 0.12685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9726
7.7488 3.8375 2.3963 2.3963 1.2051 1.2051 1.3462 1.3462 1.2197 1.2197
0.9529 0.9529 0.9403 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.28441325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02512915
PAW double counting = 6647.08404125 -6549.15976719
entropy T*S EENTRO = 0.01306158
eigenvalues EBANDS = -671.63015006
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44564020 eV
energy without entropy = -133.45870178 energy(sigma->0) = -133.44999406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3587212E-03 (-0.6283179E-05)
number of electron 64.0000022 magnetization
augmentation part 0.5002562 magnetization
Broyden mixing:
rms(total) = 0.13995E-02 rms(broyden)= 0.13990E-02
rms(prec ) = 0.16971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9825
7.9157 4.2324 2.5556 2.5556 1.6050 1.6050 1.1940 1.1940 0.9053 0.9199
0.9199 1.0638 1.0638 1.0035 1.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.29380165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02522874
PAW double counting = 6646.43686132 -6548.51270006
entropy T*S EENTRO = 0.01305115
eigenvalues EBANDS = -671.62109673
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44599892 eV
energy without entropy = -133.45905007 energy(sigma->0) = -133.45034930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.2429525E-03 (-0.1664829E-05)
number of electron 64.0000022 magnetization
augmentation part 0.5002357 magnetization
Broyden mixing:
rms(total) = 0.82674E-03 rms(broyden)= 0.82666E-03
rms(prec ) = 0.99683E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0428
8.2383 5.0780 2.8748 2.4635 2.0202 1.1422 1.1422 1.3678 1.0884 1.0884
1.1785 1.1785 1.0748 0.8939 0.9276 0.9276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.29865593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02543839
PAW double counting = 6645.67269060 -6547.74814911
entropy T*S EENTRO = 0.01309240
eigenvalues EBANDS = -671.61711654
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44624187 eV
energy without entropy = -133.45933427 energy(sigma->0) = -133.45060600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.1076247E-03 (-0.3637384E-05)
number of electron 64.0000022 magnetization
augmentation part 0.5002131 magnetization
Broyden mixing:
rms(total) = 0.56174E-03 rms(broyden)= 0.56098E-03
rms(prec ) = 0.67157E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
8.2644 5.1879 2.9067 2.4834 1.9033 1.6238 1.0516 1.0516 1.1037 1.1037
1.1922 1.1922 1.0447 0.8863 0.9591 0.9591 0.6683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.32208333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02651327
PAW double counting = 6645.84189789 -6547.91710695
entropy T*S EENTRO = 0.01313127
eigenvalues EBANDS = -671.59515996
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44634950 eV
energy without entropy = -133.45948076 energy(sigma->0) = -133.45072659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3001995E-04 (-0.4633884E-06)
number of electron 64.0000022 magnetization
augmentation part 0.5002446 magnetization
Broyden mixing:
rms(total) = 0.32853E-03 rms(broyden)= 0.32841E-03
rms(prec ) = 0.38520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0255
8.5843 5.5751 3.1802 2.3346 2.3346 1.0640 1.0640 1.4664 1.4664 1.1717
1.1717 1.2133 1.2133 0.9259 0.9259 0.9866 0.9173 0.8644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.32026251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02628084
PAW double counting = 6645.80178139 -6547.87713408
entropy T*S EENTRO = 0.01310522
eigenvalues EBANDS = -671.59660869
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44637952 eV
energy without entropy = -133.45948474 energy(sigma->0) = -133.45074792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.3741443E-04 (-0.3064335E-06)
number of electron 64.0000022 magnetization
augmentation part 0.5002299 magnetization
Broyden mixing:
rms(total) = 0.17781E-03 rms(broyden)= 0.17774E-03
rms(prec ) = 0.21727E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0353
8.8859 5.8627 3.3235 2.4008 2.4008 1.6178 1.6178 1.1059 1.1059 1.1726
1.1726 1.2467 1.2467 0.9851 0.9851 1.0114 0.8822 0.8822 0.7654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.32803470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02660889
PAW double counting = 6646.08522688 -6548.16062778
entropy T*S EENTRO = 0.01310073
eigenvalues EBANDS = -671.58914926
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44641693 eV
energy without entropy = -133.45951766 energy(sigma->0) = -133.45078384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1422481E-04 (-0.9647232E-07)
number of electron 64.0000022 magnetization
augmentation part 0.5002359 magnetization
Broyden mixing:
rms(total) = 0.88216E-04 rms(broyden)= 0.88162E-04
rms(prec ) = 0.11290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0780
8.9969 6.4159 3.6977 2.6238 2.6238 2.0318 1.1013 1.1013 1.2245 1.2245
1.2125 1.2125 1.2783 1.1635 1.1635 0.9305 0.9305 0.9884 0.8845 0.7534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.32956066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02649165
PAW double counting = 6646.05591267 -6548.13132898
entropy T*S EENTRO = 0.01309917
eigenvalues EBANDS = -671.58750332
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44643116 eV
energy without entropy = -133.45953032 energy(sigma->0) = -133.45079755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.1073484E-04 (-0.1073107E-06)
number of electron 64.0000022 magnetization
augmentation part 0.5002436 magnetization
Broyden mixing:
rms(total) = 0.88294E-04 rms(broyden)= 0.88239E-04
rms(prec ) = 0.10279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0572
9.0414 6.4725 3.9687 2.8459 2.4693 2.1231 1.1156 1.1156 1.3371 1.3371
1.1569 1.1569 1.2544 1.2544 1.0353 1.0353 0.9865 0.9865 0.8661 0.8216
0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.32968690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02639552
PAW double counting = 6646.10969693 -6548.18515662
entropy T*S EENTRO = 0.01309814
eigenvalues EBANDS = -671.58724728
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44644189 eV
energy without entropy = -133.45954004 energy(sigma->0) = -133.45080794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3253035E-05 (-0.3088120E-07)
number of electron 64.0000022 magnetization
augmentation part 0.5002436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2103.86046688
-Hartree energ DENC = -3840.32932559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.02634325
PAW double counting = 6646.12717494 -6548.20260598
entropy T*S EENTRO = 0.01309985
eigenvalues EBANDS = -671.58758993
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.44644514 eV
energy without entropy = -133.45954499 energy(sigma->0) = -133.45081176
--------------------------------------------------------------------------------------------------------
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 -72.6789 2 -71.6227 3 -71.1022 4 -93.6684 5 -93.1675
6 -93.2263 7 -92.2456 8 -92.4408 9 -92.4035 10 -81.2443
11 -40.4496 12 -40.2580 13 -40.3212 14 -40.2300 15 -40.2511
16 -40.3479 17 -40.4762 18 -40.2776 19 -45.4523 20 -39.4025
21 -39.2129 22 -39.7017 23 -39.5944 24 -39.5737 25 -39.6070
26 -39.5454 27 -39.5869 28 -42.0568 29 -42.2733
E-fermi : -4.5722 XC(G=0): -1.8447 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9401 2.00000
2 -20.4781 2.00000
3 -19.7299 2.00000
4 -19.1383 2.00000
5 -14.2541 2.00000
6 -13.2730 2.00000
7 -13.1072 2.00000
8 -12.4817 2.00000
9 -12.4497 2.00000
10 -12.0676 2.00000
11 -10.9101 2.00000
12 -10.7987 2.00000
13 -9.6992 2.00000
14 -9.3201 2.00000
15 -9.2036 2.00000
16 -8.7341 2.00000
17 -8.6003 2.00000
18 -8.4831 2.00000
19 -8.2739 2.00000
20 -8.0223 2.00000
21 -7.8436 2.00000
22 -7.7404 2.00000
23 -7.6536 2.00000
24 -7.4756 2.00000
25 -7.1269 2.00000
26 -6.9913 2.00000
27 -6.9192 2.00000
28 -6.7549 2.00000
29 -6.4558 2.00000
30 -6.0874 2.00000
31 -5.0433 2.00431
32 -4.7389 1.99631
33 -0.7697 -0.00000
34 -0.4727 -0.00000
35 -0.1388 -0.00000
36 0.1711 -0.00000
37 0.2536 -0.00000
38 0.4113 -0.00000
39 0.5062 -0.00000
40 0.5657 -0.00000
41 0.6847 -0.00000
42 0.8102 0.00000
43 0.9176 0.00000
44 0.9685 0.00000
45 1.0487 0.00000
46 1.1475 0.00000
47 1.2260 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.9400 2.00000
2 -20.4781 2.00000
3 -19.7298 2.00000
4 -19.1383 2.00000
5 -14.2540 2.00000
6 -13.2729 2.00000
7 -13.1071 2.00000
8 -12.4817 2.00000
9 -12.4496 2.00000
10 -12.0675 2.00000
11 -10.9100 2.00000
12 -10.7986 2.00000
13 -9.6990 2.00000
14 -9.3199 2.00000
15 -9.2035 2.00000
16 -8.7340 2.00000
17 -8.6002 2.00000
18 -8.4830 2.00000
19 -8.2738 2.00000
20 -8.0223 2.00000
21 -7.8437 2.00000
22 -7.7404 2.00000
23 -7.6534 2.00000
24 -7.4755 2.00000
25 -7.1268 2.00000
26 -6.9913 2.00000
27 -6.9191 2.00000
28 -6.7548 2.00000
29 -6.4557 2.00000
30 -6.0872 2.00000
31 -5.0430 2.00434
32 -4.7388 1.99602
33 -0.7789 -0.00000
34 -0.4115 -0.00000
35 -0.0868 -0.00000
36 0.1726 -0.00000
37 0.2265 -0.00000
38 0.4067 -0.00000
39 0.4855 -0.00000
40 0.6484 -0.00000
41 0.7575 0.00000
42 0.8099 0.00000
43 0.8269 0.00000
44 0.9395 0.00000
45 0.9663 0.00000
46 1.0484 0.00000
47 1.2036 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.9400 2.00000
2 -20.4780 2.00000
3 -19.7298 2.00000
4 -19.1383 2.00000
5 -14.2539 2.00000
6 -13.2730 2.00000
7 -13.1071 2.00000
8 -12.4817 2.00000
9 -12.4496 2.00000
10 -12.0675 2.00000
11 -10.9100 2.00000
12 -10.7987 2.00000
13 -9.6991 2.00000
14 -9.3200 2.00000
15 -9.2035 2.00000
16 -8.7339 2.00000
17 -8.6001 2.00000
18 -8.4830 2.00000
19 -8.2738 2.00000
20 -8.0223 2.00000
21 -7.8436 2.00000
22 -7.7403 2.00000
23 -7.6535 2.00000
24 -7.4754 2.00000
25 -7.1268 2.00000
26 -6.9914 2.00000
27 -6.9193 2.00000
28 -6.7551 2.00000
29 -6.4558 2.00000
30 -6.0869 2.00000
31 -5.0430 2.00433
32 -4.7384 1.99515
33 -0.7782 -0.00000
34 -0.4766 -0.00000
35 -0.0331 -0.00000
36 0.1825 -0.00000
37 0.2550 -0.00000
38 0.4118 -0.00000
39 0.4884 -0.00000
40 0.5680 -0.00000
41 0.6680 -0.00000
42 0.7475 -0.00000
43 0.8852 0.00000
44 1.0141 0.00000
45 1.0810 0.00000
46 1.1038 0.00000
47 1.1309 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.9399 2.00000
2 -20.4780 2.00000
3 -19.7298 2.00000
4 -19.1382 2.00000
5 -14.2538 2.00000
6 -13.2729 2.00000
7 -13.1071 2.00000
8 -12.4816 2.00000
9 -12.4496 2.00000
10 -12.0674 2.00000
11 -10.9099 2.00000
12 -10.7985 2.00000
13 -9.6989 2.00000
14 -9.3199 2.00000
15 -9.2034 2.00000
16 -8.7338 2.00000
17 -8.6000 2.00000
18 -8.4830 2.00000
19 -8.2737 2.00000
20 -8.0222 2.00000
21 -7.8437 2.00000
22 -7.7404 2.00000
23 -7.6534 2.00000
24 -7.4754 2.00000
25 -7.1267 2.00000
26 -6.9914 2.00000
27 -6.9193 2.00000
28 -6.7550 2.00000
29 -6.4556 2.00000
30 -6.0869 2.00000
31 -5.0428 2.00436
32 -4.7384 1.99518
33 -0.7860 -0.00000
34 -0.4246 -0.00000
35 0.0235 -0.00000
36 0.1825 -0.00000
37 0.2899 -0.00000
38 0.4234 -0.00000
39 0.4510 -0.00000
40 0.5890 -0.00000
41 0.7044 -0.00000
42 0.8200 0.00000
43 0.8489 0.00000
44 0.9253 0.00000
45 0.9768 0.00000
46 1.0069 0.00000
47 1.1108 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
13.830 16.605 -0.000 -0.000 -0.000 0.000 -0.000 -0.001
16.605 19.938 -0.000 -0.000 -0.000 0.000 -0.000 -0.001
-0.000 -0.000 -7.178 -0.002 -0.002 -9.921 -0.003 -0.003
-0.000 -0.000 -0.002 -7.129 -0.008 -0.003 -9.843 -0.013
-0.000 -0.000 -0.002 -0.008 -7.178 -0.003 -0.013 -9.920
0.000 0.000 -9.921 -0.003 -0.003 -13.055 -0.005 -0.005
-0.000 -0.000 -0.003 -9.843 -0.013 -0.005 -12.934 -0.020
-0.001 -0.001 -0.003 -0.013 -9.920 -0.005 -0.020 -13.054
total augmentation occupancy for first ion, spin component: 1
7.569 -3.472 -0.001 0.000 0.038 -0.001 -0.002 -0.012
-3.472 1.669 0.015 0.006 -0.027 -0.001 0.001 0.008
-0.001 0.015 2.370 0.016 0.030 -0.434 -0.008 -0.010
0.000 0.006 0.016 2.064 0.055 -0.008 -0.245 -0.032
0.038 -0.027 0.030 0.055 2.359 -0.010 -0.032 -0.433
-0.001 -0.001 -0.434 -0.008 -0.010 0.087 0.002 0.003
-0.002 0.001 -0.008 -0.245 -0.032 0.002 0.034 0.009
-0.012 0.008 -0.010 -0.032 -0.433 0.003 0.009 0.087
------------------------ 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 2238.22936 -59.09131 -75.27959 196.12447 -76.54605 37.47139
Hartree 2533.89257 660.41555 646.02533 131.18661 -57.34627 36.16881
E(xc) -230.59292 -231.57324 -231.62928 -0.09094 -0.01245 0.10337
Local -5408.99004 -1256.95655 -1224.86853 -326.36098 132.79391 -69.69352
n-local 108.81298 106.64359 104.45389 2.81713 0.42917 0.28035
augment -20.52312 -20.03351 -20.90765 0.06440 0.30376 -0.28381
Kinetic 777.66014 795.41579 794.19012 -8.57162 0.41441 -5.42031
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.9582554 0.2895974 -2.5464234 -4.8309374 0.0364790 -1.3737103
in kB 2.9360310 0.2148085 -1.8888064 -3.5833418 0.0270583 -1.0189479
external PRESSURE = 0.4206777 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
-----------------------------------------------------------------------------------------------
0.873E+02 0.290E+02 -.209E+02 -.878E+02 -.280E+02 0.213E+02 0.360E+00 -.117E+01 -.554E+00 -.117E-05 0.281E-06 -.203E-04
-.803E+02 -.108E+02 -.314E+02 0.793E+02 0.110E+02 0.298E+02 0.101E+01 -.178E+00 0.158E+01 0.767E-04 0.322E-04 0.133E-03
-.417E+02 0.693E+02 0.815E+02 0.448E+02 -.662E+02 -.746E+02 -.397E+00 -.562E+01 -.739E+01 -.193E-03 0.206E-04 -.448E-04
0.577E+02 -.102E+03 -.106E+03 -.593E+02 0.102E+03 0.110E+03 0.116E+01 -.511E+00 -.281E+01 0.120E-03 0.227E-04 -.107E-03
0.139E+03 -.152E+01 0.179E+02 -.142E+03 0.206E+01 -.184E+02 0.266E+01 -.352E+00 0.534E+00 -.108E-03 -.131E-04 -.451E-05
0.436E+01 0.149E+03 -.160E+02 -.356E+01 -.152E+03 0.162E+02 -.622E+00 0.222E+01 -.111E+00 -.114E-04 -.594E-04 0.346E-05
-.975E+02 0.386E+00 0.122E+03 0.961E+02 -.153E+01 -.125E+03 0.993E+00 0.569E+00 0.251E+01 -.208E-03 -.348E-04 -.536E-03
-.126E+03 -.610E+02 -.330E+02 0.127E+03 0.615E+02 0.330E+02 -.160E+01 -.552E+00 -.251E-01 0.556E-03 0.247E-03 0.155E-03
0.115E+02 0.475E+02 -.135E+03 -.119E+02 -.481E+02 0.137E+03 0.611E+00 0.641E+00 -.218E+01 -.308E-03 -.151E-03 0.498E-03
0.197E+02 -.162E+03 0.831E+02 0.695E+01 0.159E+03 -.695E+02 -.301E+02 0.567E+01 -.134E+02 0.291E-03 -.171E-03 0.162E-03
0.269E+02 -.474E+02 -.145E+02 -.286E+02 0.498E+02 0.148E+02 0.183E+01 -.249E+01 -.404E+00 -.159E-05 -.376E-05 -.567E-05
-.743E+01 -.894E+01 -.505E+02 0.914E+01 0.852E+01 0.527E+02 -.187E+01 0.447E+00 -.252E+01 0.514E-05 -.699E-05 -.213E-04
0.270E+02 -.352E+02 0.339E+01 -.277E+02 0.381E+02 -.345E+01 0.801E+00 -.296E+01 0.600E-01 -.169E-04 -.131E-04 0.654E-05
0.310E+02 0.169E+02 -.261E+02 -.326E+02 -.183E+02 0.283E+02 0.163E+01 0.141E+01 -.223E+01 -.136E-05 0.862E-05 -.151E-04
0.248E+02 0.155E+02 0.361E+02 -.256E+02 -.168E+02 -.389E+02 0.798E+00 0.129E+01 0.269E+01 -.377E-05 0.165E-05 0.307E-04
-.110E+02 0.340E+02 0.290E+02 0.129E+02 -.345E+02 -.313E+02 -.192E+01 0.548E+00 0.232E+01 -.148E-04 0.481E-05 0.299E-05
0.263E+02 0.417E+02 0.404E+00 -.287E+02 -.437E+02 -.590E+00 0.232E+01 0.205E+01 0.182E+00 0.411E-05 0.956E-05 0.483E-05
-.987E+01 0.273E+02 -.376E+02 0.114E+02 -.277E+02 0.401E+02 -.155E+01 0.456E+00 -.263E+01 -.124E-04 -.843E-05 0.527E-05
0.372E+02 -.465E+02 0.101E+03 -.402E+02 0.492E+02 -.109E+03 0.290E+01 -.249E+01 0.761E+01 0.633E-04 -.456E-04 0.104E-03
-.196E+02 -.353E+02 0.370E+02 0.205E+02 0.380E+02 -.387E+02 -.767E+00 -.254E+01 0.161E+01 0.843E-06 -.622E-05 -.461E-04
-.276E+02 0.359E+02 0.319E+02 0.289E+02 -.383E+02 -.332E+02 -.121E+01 0.245E+01 0.131E+01 -.346E-05 0.142E-04 -.444E-04
-.308E+02 -.153E+02 0.273E+02 0.322E+02 0.159E+02 -.299E+02 -.138E+01 -.573E+00 0.264E+01 0.407E-04 0.878E-05 0.572E-05
-.323E+02 0.158E+02 -.236E+02 0.341E+02 -.176E+02 0.252E+02 -.177E+01 0.183E+01 -.163E+01 0.313E-04 0.292E-04 0.144E-04
-.116E+02 -.394E+02 -.220E+02 0.113E+02 0.420E+02 0.235E+02 0.263E+00 -.261E+01 -.150E+01 0.390E-04 -.421E-05 0.260E-04
0.184E+02 -.175E+02 -.335E+02 -.209E+02 0.191E+02 0.340E+02 0.255E+01 -.161E+01 -.438E+00 0.187E-05 -.187E-04 0.289E-04
-.179E+02 0.319E+01 -.456E+02 0.195E+02 -.296E+01 0.480E+02 -.167E+01 -.236E+00 -.245E+01 -.122E-04 0.556E-05 0.484E-04
0.121E+01 0.459E+02 -.164E+02 -.198E+01 -.489E+02 0.160E+02 0.736E+00 0.295E+01 0.383E+00 -.227E-04 0.151E-04 0.390E-04
0.182E+02 0.765E+02 0.450E+02 -.203E+02 -.818E+02 -.472E+02 0.250E+01 0.571E+01 0.253E+01 -.154E-04 0.301E-04 -.482E-05
0.430E+00 -.262E+02 0.110E+02 -.339E+01 0.300E+02 -.103E+02 0.398E+01 -.410E+01 -.688E+00 -.794E-04 0.283E-04 0.244E-05
-----------------------------------------------------------------------------------------------
0.178E+02 -.225E+00 0.150E+02 -.511E-13 0.817E-13 0.941E-13 -.178E+02 0.236E+00 -.150E+02 0.217E-03 -.579E-04 0.420E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65229 5.34351 6.21460 -0.140755 -0.225295 -0.141823
10.88979 6.08157 6.62937 0.021995 0.072547 0.015823
8.60378 5.59047 5.03486 2.694639 -2.542966 -0.508320
5.68106 6.70314 6.45184 -0.375170 0.200017 1.118568
2.92226 5.45872 5.92858 -0.138565 0.185061 0.023189
5.31874 3.71808 6.27535 0.182300 -0.156242 0.150682
10.29443 5.88289 4.98853 -0.432939 -0.576100 0.099518
12.43420 6.81592 6.95165 -0.003126 0.001533 0.021116
9.91793 5.47614 7.95088 0.222276 0.041371 -0.047861
6.78549 6.92188 5.22424 -3.505176 2.531243 0.183845
4.80304 7.90353 6.61876 0.115623 -0.044085 -0.126117
6.56994 6.48690 7.63956 -0.154155 0.035057 -0.268045
2.55234 6.90927 5.89655 0.041685 -0.088192 -0.004689
2.15252 4.77410 7.00988 0.047116 -0.004099 -0.002360
2.55341 4.83029 4.62688 0.022929 -0.030844 -0.032947
6.25486 3.46720 5.13965 -0.035355 -0.000908 -0.030550
4.18357 2.75415 6.18310 -0.043296 0.022851 -0.004445
6.06605 3.50148 7.55510 -0.061084 0.027876 -0.082376
6.43485 7.20268 4.37010 -0.112879 0.198951 -0.410148
10.66776 7.10326 4.23472 0.100412 0.230444 -0.097712
10.90563 4.68245 4.34192 0.168436 0.012587 -0.059063
13.10889 7.09090 5.64434 -0.009873 0.000720 0.012548
13.31390 5.91265 7.75765 0.007463 0.011831 -0.006987
12.30413 8.10706 7.69966 0.011540 -0.011699 -0.003803
8.67203 6.26423 8.17153 0.011468 0.004723 0.041146
10.77334 5.60729 9.18215 -0.073006 -0.012866 -0.060230
9.55822 4.04018 7.77248 -0.038047 -0.044202 0.026429
8.22232 4.71444 4.64060 0.453271 0.489457 0.247483
7.86973 6.29125 5.14253 1.022273 -0.328772 -0.052875
-----------------------------------------------------------------------------------
total drift: -0.003156 0.011106 -0.003521
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.4464451441 eV
energy without entropy= -133.4595449915 energy(sigma->0) = -133.45081176
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.200 0.006 3.175
2 0.970 2.198 0.006 3.173
3 0.971 2.253 0.012 3.237
4 0.683 0.978 0.262 1.923
5 0.693 0.987 0.165 1.845
6 0.693 0.992 0.164 1.849
7 0.679 0.986 0.241 1.906
8 0.690 0.992 0.171 1.852
9 0.690 0.985 0.170 1.845
10 1.253 2.991 0.012 4.256
11 0.150 0.001 0.000 0.151
12 0.149 0.001 0.000 0.150
13 0.149 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.149 0.001 0.000 0.150
19 0.155 0.006 0.000 0.161
20 0.153 0.001 0.000 0.154
21 0.152 0.001 0.000 0.153
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 0.152
26 0.150 0.001 0.000 0.150
27 0.151 0.001 0.000 0.151
28 0.157 0.004 0.000 0.161
29 0.155 0.008 0.000 0.163
--------------------------------------------------
tot 11.16 15.59 1.21 27.96
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 25.112
User time (sec): 23.745
System time (sec): 1.367
Elapsed time (sec): 25.221
Maximum memory used (kb): 1198364.
Average memory used (kb): N/A
Minor page faults: 171892
Major page faults: 0
Voluntary context switches: 363