./iterations/neb1_max2_image01_iter11_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 22:37:30
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 0.308 0.446 0.518- 4 1.73 5 1.76 6 1.76
2 0.728 0.506 0.552- 8 1.74 9 1.74 7 1.75
3 0.579 0.459 0.419- 28 1.01 29 1.02 7 1.69
4 0.374 0.561 0.541- 11 1.48 12 1.48 10 1.66 1 1.73
5 0.193 0.456 0.494- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.353 0.310 0.524- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.690 0.487 0.415- 21 1.49 20 1.50 3 1.69 2 1.75
8 0.831 0.567 0.579- 22 1.50 23 1.50 24 1.50 2 1.74
9 0.663 0.455 0.662- 27 1.49 25 1.49 26 1.50 2 1.74
10 0.443 0.589 0.437- 19 0.97 4 1.66
11 0.317 0.661 0.554- 4 1.48
12 0.436 0.542 0.636- 4 1.48
13 0.169 0.577 0.491- 5 1.49
14 0.142 0.399 0.584- 5 1.49
15 0.169 0.403 0.385- 5 1.49
16 0.415 0.290 0.428- 6 1.49
17 0.277 0.230 0.515- 6 1.49
18 0.403 0.293 0.630- 6 1.49
19 0.424 0.603 0.361- 10 0.97
20 0.713 0.591 0.353- 7 1.50
21 0.731 0.389 0.361- 7 1.49
22 0.875 0.590 0.470- 8 1.50
23 0.889 0.492 0.646- 8 1.50
24 0.822 0.675 0.642- 8 1.50
25 0.580 0.521 0.681- 9 1.49
26 0.719 0.466 0.765- 9 1.50
27 0.639 0.336 0.648- 9 1.49
28 0.552 0.390 0.386- 3 1.01
29 0.531 0.520 0.429- 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)
0.308143930 0.445671450 0.518265030
0.727752010 0.505900500 0.552219490
0.578928260 0.459247840 0.419146760
0.374175070 0.561430260 0.541159430
0.192779830 0.456142850 0.494155230
0.353336440 0.310354210 0.523562750
0.689645560 0.486852150 0.415312900
0.830574940 0.567212130 0.579300420
0.663251140 0.455332980 0.662139740
0.443319310 0.589366970 0.436592220
0.316841200 0.660578300 0.553644830
0.435749520 0.541751990 0.635504890
0.168892490 0.576702750 0.491426190
0.141804630 0.398914040 0.584366910
0.168720330 0.403466030 0.385395500
0.415289790 0.289841840 0.428212120
0.277292370 0.230336190 0.515461640
0.402944780 0.292717490 0.629709220
0.424179480 0.603362750 0.360868150
0.712896130 0.591095220 0.352827530
0.731065570 0.388576280 0.360717050
0.875274630 0.589978760 0.470234320
0.889093840 0.491686870 0.646350420
0.821798890 0.674732870 0.641635390
0.579831810 0.520832740 0.681033170
0.719399290 0.466223910 0.764916550
0.638511450 0.335535010 0.647748470
0.551761830 0.389538310 0.385912090
0.531179430 0.519585640 0.428602130
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)
0.30814393 0.44567145 0.51826503
0.72775201 0.50590050 0.55221949
0.57892826 0.45924784 0.41914676
0.37417507 0.56143026 0.54115943
0.19277983 0.45614285 0.49415523
0.35333644 0.31035421 0.52356275
0.68964556 0.48685215 0.41531290
0.83057494 0.56721213 0.57930042
0.66325114 0.45533298 0.66213974
0.44331931 0.58936697 0.43659222
0.31684120 0.66057830 0.55364483
0.43574952 0.54175199 0.63550489
0.16889249 0.57670275 0.49142619
0.14180463 0.39891404 0.58436691
0.16872033 0.40346603 0.38539550
0.41528979 0.28984184 0.42821212
0.27729237 0.23033619 0.51546164
0.40294478 0.29271749 0.62970922
0.42417948 0.60336275 0.36086815
0.71289613 0.59109522 0.35282753
0.73106557 0.38857628 0.36071705
0.87527463 0.58997876 0.47023432
0.88909384 0.49168687 0.64635042
0.82179889 0.67473287 0.64163539
0.57983181 0.52083274 0.68103317
0.71939929 0.46622391 0.76491655
0.63851145 0.33553501 0.64774847
0.55176183 0.38953831 0.38591209
0.53117943 0.51958564 0.42860213
position of ions in cartesian coordinates (Angst):
4.62215895 5.34805740 6.21918036
10.91628015 6.07080600 6.62663388
8.68392390 5.51097408 5.02976112
5.61262605 6.73716312 6.49391316
2.89169745 5.47371420 5.92986276
5.30004660 3.72425052 6.28275300
10.34468340 5.84222580 4.98375480
12.45862410 6.80654556 6.95160504
9.94876710 5.46399576 7.94567688
6.64978965 7.07240364 5.23910664
4.75261800 7.92693960 6.64373796
6.53624280 6.50102388 7.62605868
2.53338735 6.92043300 5.89711428
2.12706945 4.78696848 7.01240292
2.53080495 4.84159236 4.62474600
6.22934685 3.47810208 5.13854544
4.15938555 2.76403428 6.18553968
6.04417170 3.51260988 7.55651064
6.36269220 7.24035300 4.33041780
10.69344195 7.09314264 4.23393036
10.96598355 4.66291536 4.32860460
13.12911945 7.07974512 5.64281184
13.33640760 5.90024244 7.75620504
12.32698335 8.09679444 7.69962468
8.69747715 6.24999288 8.17239804
10.79098935 5.59468692 9.17899860
9.57767175 4.02642012 7.77298164
8.27642745 4.67445972 4.63094508
7.96769145 6.23502768 5.14322556
--------------------------------------------------------------------------------------------------------
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 2428
Maximum index for augmentation-charges 4337 (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) : 0.4100904E+03 (-0.1591078E+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 = 2033.28729072
-Hartree energ DENC = -3542.21017174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.16794695
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02597012
eigenvalues EBANDS = -341.79412199
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.09035536 eV
energy without entropy = 410.11632548 energy(sigma->0) = 410.09901207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4203098E+03 (-0.4014849E+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 = 2033.28729072
-Hartree energ DENC = -3542.21017174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.16794695
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00818233
eigenvalues EBANDS = -762.13804115
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.21941134 eV
energy without entropy = -10.22759368 energy(sigma->0) = -10.22213879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1307259E+03 (-0.1300968E+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 = 2033.28729072
-Hartree energ DENC = -3542.21017174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.16794695
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01054280
eigenvalues EBANDS = -892.86633190
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.94534162 eV
energy without entropy = -140.95588442 energy(sigma->0) = -140.94885589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7940825E+01 (-0.7926150E+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 = 2033.28729072
-Hartree energ DENC = -3542.21017174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.16794695
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01643765
eigenvalues EBANDS = -900.81305178
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.88616665 eV
energy without entropy = -148.90260430 energy(sigma->0) = -148.89164587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1932111E+00 (-0.1931017E+00)
number of electron 63.9999954 magnetization
augmentation part 1.0366809 magnetization
Broyden mixing:
rms(total) = 0.24914E+01 rms(broyden)= 0.24903E+01
rms(prec ) = 0.28054E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3542.21017174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.16794695
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01657276
eigenvalues EBANDS = -901.00639801
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.07937777 eV
energy without entropy = -149.09595053 energy(sigma->0) = -149.08490203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1247286E+02 (-0.3654065E+01)
number of electron 63.9999959 magnetization
augmentation part 0.6028098 magnetization
Broyden mixing:
rms(total) = 0.13243E+01 rms(broyden)= 0.13241E+01
rms(prec ) = 0.14175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2804
1.2804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3655.56153434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.92872550
PAW double counting = 3187.07039136 -3088.38860325
entropy T*S EENTRO = 0.01845654
eigenvalues EBANDS = -781.60723370
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.60651573 eV
energy without entropy = -136.62497227 energy(sigma->0) = -136.61266791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1522359E+01 (-0.4773088E+00)
number of electron 63.9999959 magnetization
augmentation part 0.4736495 magnetization
Broyden mixing:
rms(total) = 0.59770E+00 rms(broyden)= 0.59748E+00
rms(prec ) = 0.66051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
1.3214 1.3214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3701.75173240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.77204110
PAW double counting = 5411.35790806 -5313.19975293
entropy T*S EENTRO = 0.01470406
eigenvalues EBANDS = -737.21060635
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.08415632 eV
energy without entropy = -135.09886038 energy(sigma->0) = -135.08905767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6263480E+00 (-0.8725339E-01)
number of electron 63.9999959 magnetization
augmentation part 0.5010906 magnetization
Broyden mixing:
rms(total) = 0.21193E+00 rms(broyden)= 0.21192E+00
rms(prec ) = 0.25453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4932
2.2182 1.1307 1.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3722.23605419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.55987542
PAW double counting = 6287.91578295 -6189.95535266
entropy T*S EENTRO = 0.01668820
eigenvalues EBANDS = -717.69203026
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.45780837 eV
energy without entropy = -134.47449657 energy(sigma->0) = -134.46337110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1721031E+00 (-0.2793649E-01)
number of electron 63.9999959 magnetization
augmentation part 0.5089542 magnetization
Broyden mixing:
rms(total) = 0.57073E-01 rms(broyden)= 0.57024E-01
rms(prec ) = 0.95176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4383
2.2272 1.0752 1.2254 1.2254
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3744.57344733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.07739286
PAW double counting = 6740.18130361 -6642.35802695
entropy T*S EENTRO = 0.01743783
eigenvalues EBANDS = -696.56364742
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28570525 eV
energy without entropy = -134.30314307 energy(sigma->0) = -134.29151786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2488958E-01 (-0.6777080E-02)
number of electron 63.9999959 magnetization
augmentation part 0.5014690 magnetization
Broyden mixing:
rms(total) = 0.39986E-01 rms(broyden)= 0.39966E-01
rms(prec ) = 0.66701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5755
2.2777 2.2777 0.9527 1.1848 1.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3754.10527863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.44176849
PAW double counting = 6746.13124252 -6648.30260859
entropy T*S EENTRO = 0.01785599
eigenvalues EBANDS = -687.37707760
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26081567 eV
energy without entropy = -134.27867166 energy(sigma->0) = -134.26676767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.9268622E-02 (-0.1282969E-02)
number of electron 63.9999959 magnetization
augmentation part 0.5025530 magnetization
Broyden mixing:
rms(total) = 0.16669E-01 rms(broyden)= 0.16665E-01
rms(prec ) = 0.39029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
2.4590 2.4590 0.9966 0.9966 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3759.53781431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.54349658
PAW double counting = 6692.05488839 -6594.18443451
entropy T*S EENTRO = 0.01750876
eigenvalues EBANDS = -682.07847411
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25154705 eV
energy without entropy = -134.26905581 energy(sigma->0) = -134.25738330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.2964179E-02 (-0.6232381E-03)
number of electron 63.9999959 magnetization
augmentation part 0.5030924 magnetization
Broyden mixing:
rms(total) = 0.13850E-01 rms(broyden)= 0.13848E-01
rms(prec ) = 0.28626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6001
2.9502 2.5967 0.9458 1.1828 1.1828 1.1711 1.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3764.18779604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.69365666
PAW double counting = 6698.77199363 -6600.89425977
entropy T*S EENTRO = 0.01760749
eigenvalues EBANDS = -677.58306699
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.24858287 eV
energy without entropy = -134.26619035 energy(sigma->0) = -134.25445203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.3898644E-02 (-0.6031775E-03)
number of electron 63.9999959 magnetization
augmentation part 0.5022402 magnetization
Broyden mixing:
rms(total) = 0.10165E-01 rms(broyden)= 0.10162E-01
rms(prec ) = 0.17696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6925
3.7604 2.4443 2.1581 1.1570 1.1570 0.9561 0.9537 0.9537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3768.37147939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.75508599
PAW double counting = 6674.58088467 -6576.68772087
entropy T*S EENTRO = 0.01789103
eigenvalues EBANDS = -673.48042509
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25248151 eV
energy without entropy = -134.27037254 energy(sigma->0) = -134.25844519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5990824E-02 (-0.2844329E-03)
number of electron 63.9999959 magnetization
augmentation part 0.5023945 magnetization
Broyden mixing:
rms(total) = 0.91751E-02 rms(broyden)= 0.91705E-02
rms(prec ) = 0.13025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
4.1652 2.3662 2.3662 1.1928 1.1928 0.9381 0.8822 0.9286 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3770.72006789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.79667858
PAW double counting = 6677.32375885 -6579.43005361
entropy T*S EENTRO = 0.01786814
eigenvalues EBANDS = -671.17993856
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25847234 eV
energy without entropy = -134.27634048 energy(sigma->0) = -134.26442838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4402880E-02 (-0.1545956E-03)
number of electron 63.9999959 magnetization
augmentation part 0.5032514 magnetization
Broyden mixing:
rms(total) = 0.43050E-02 rms(broyden)= 0.43009E-02
rms(prec ) = 0.74526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7342
4.8862 2.3407 2.3407 1.2349 1.2349 1.1690 0.9767 0.9767 1.0913 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.29551213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.79245512
PAW double counting = 6677.12856963 -6579.23746666
entropy T*S EENTRO = 0.01777964
eigenvalues EBANDS = -670.60198296
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26287522 eV
energy without entropy = -134.28065486 energy(sigma->0) = -134.26880176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.4465635E-02 (-0.6824162E-04)
number of electron 63.9999959 magnetization
augmentation part 0.5028957 magnetization
Broyden mixing:
rms(total) = 0.43690E-02 rms(broyden)= 0.43667E-02
rms(prec ) = 0.61781E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7761
5.6794 2.6991 2.3591 1.5031 1.2122 1.2122 1.0071 1.0071 1.0064 1.0064
0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.65952651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78303459
PAW double counting = 6680.57004916 -6582.68030100
entropy T*S EENTRO = 0.01779951
eigenvalues EBANDS = -670.23167875
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26734085 eV
energy without entropy = -134.28514036 energy(sigma->0) = -134.27327402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2082327E-02 (-0.1148905E-04)
number of electron 63.9999959 magnetization
augmentation part 0.5030963 magnetization
Broyden mixing:
rms(total) = 0.38182E-02 rms(broyden)= 0.38180E-02
rms(prec ) = 0.51848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8749
6.5525 2.9989 2.2629 1.7301 1.1171 1.1171 1.2447 1.2447 1.3564 0.9371
0.9685 0.9685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.78321794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.77472375
PAW double counting = 6680.03871589 -6582.14852675
entropy T*S EENTRO = 0.01779125
eigenvalues EBANDS = -670.10219154
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26942318 eV
energy without entropy = -134.28721443 energy(sigma->0) = -134.27535359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2760144E-02 (-0.4917282E-04)
number of electron 63.9999959 magnetization
augmentation part 0.5031487 magnetization
Broyden mixing:
rms(total) = 0.19266E-02 rms(broyden)= 0.19247E-02
rms(prec ) = 0.27235E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
6.9071 3.4568 2.2910 2.2910 1.1594 1.1594 1.2008 1.2008 0.9626 0.9626
1.0500 0.9418 0.8483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.89822000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76909086
PAW double counting = 6680.40565847 -6582.51451764
entropy T*S EENTRO = 0.01783851
eigenvalues EBANDS = -669.98531568
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27218332 eV
energy without entropy = -134.29002183 energy(sigma->0) = -134.27812949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.7982180E-03 (-0.9859211E-05)
number of electron 63.9999959 magnetization
augmentation part 0.5030404 magnetization
Broyden mixing:
rms(total) = 0.11598E-02 rms(broyden)= 0.11586E-02
rms(prec ) = 0.17031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
7.4558 3.5741 2.3682 2.3682 1.1487 1.1487 1.3120 1.0065 1.0065 1.1127
1.1127 0.9822 0.9822 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.92104217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76766018
PAW double counting = 6681.74598849 -6583.85583099
entropy T*S EENTRO = 0.01783286
eigenvalues EBANDS = -669.96087206
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27298154 eV
energy without entropy = -134.29081440 energy(sigma->0) = -134.27892583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5485165E-03 (-0.6132196E-05)
number of electron 63.9999959 magnetization
augmentation part 0.5027114 magnetization
Broyden mixing:
rms(total) = 0.12546E-02 rms(broyden)= 0.12540E-02
rms(prec ) = 0.16169E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9398
7.7263 4.2697 2.5659 2.4347 1.7805 1.1236 1.1236 1.2031 1.2031 0.9459
0.9459 1.0647 0.9155 0.9155 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.96760609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76925281
PAW double counting = 6682.23768203 -6584.34771570
entropy T*S EENTRO = 0.01783873
eigenvalues EBANDS = -669.91626399
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27353006 eV
energy without entropy = -134.29136879 energy(sigma->0) = -134.27947630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 393
total energy-change (2. order) :-0.4752498E-03 (-0.3377737E-05)
number of electron 63.9999959 magnetization
augmentation part 0.5027091 magnetization
Broyden mixing:
rms(total) = 0.94447E-03 rms(broyden)= 0.94433E-03
rms(prec ) = 0.11368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0210
8.3093 4.8977 2.8698 2.4856 2.2155 1.1177 1.1177 1.3243 0.9992 0.9992
1.1626 1.1626 0.9738 0.9738 0.8972 0.8307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.97271336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76910087
PAW double counting = 6681.25691578 -6583.36663542
entropy T*S EENTRO = 0.01783549
eigenvalues EBANDS = -669.91179082
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27400531 eV
energy without entropy = -134.29184079 energy(sigma->0) = -134.27995047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1657534E-03 (-0.2391671E-05)
number of electron 63.9999959 magnetization
augmentation part 0.5028887 magnetization
Broyden mixing:
rms(total) = 0.38714E-03 rms(broyden)= 0.38652E-03
rms(prec ) = 0.48067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0126
8.4597 5.3596 2.9572 2.4592 1.8933 1.7849 1.0858 1.0858 1.0034 1.0034
1.1692 1.1692 1.0040 1.0040 0.9390 0.9390 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.96158732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76839892
PAW double counting = 6680.35122265 -6582.46071874
entropy T*S EENTRO = 0.01782543
eigenvalues EBANDS = -669.92259415
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27417106 eV
energy without entropy = -134.29199649 energy(sigma->0) = -134.28011287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4823534E-04 (-0.7395396E-06)
number of electron 63.9999959 magnetization
augmentation part 0.5029329 magnetization
Broyden mixing:
rms(total) = 0.43099E-03 rms(broyden)= 0.43084E-03
rms(prec ) = 0.49027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0088
8.6579 5.5483 3.0412 2.4462 1.7545 1.7065 1.7065 1.0953 1.0953 1.0196
1.0196 1.1613 1.1613 1.0306 1.0306 0.9377 0.9377 0.8082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.96031416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76818926
PAW double counting = 6680.64673791 -6582.75639451
entropy T*S EENTRO = 0.01782374
eigenvalues EBANDS = -669.92354369
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27421929 eV
energy without entropy = -134.29204304 energy(sigma->0) = -134.28016054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.3014358E-04 (-0.3785515E-06)
number of electron 63.9999959 magnetization
augmentation part 0.5028856 magnetization
Broyden mixing:
rms(total) = 0.35765E-03 rms(broyden)= 0.35754E-03
rms(prec ) = 0.41174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0444
8.8272 6.0010 3.4205 2.4965 2.2027 2.2027 1.6707 1.0808 1.0808 1.0112
1.0112 1.1541 1.1541 1.0447 1.0447 0.9430 0.8613 0.8613 0.7744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.96965316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76857773
PAW double counting = 6680.95953504 -6583.06924249
entropy T*S EENTRO = 0.01782583
eigenvalues EBANDS = -669.91457454
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27424944 eV
energy without entropy = -134.29207527 energy(sigma->0) = -134.28019138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1745775E-04 (-0.2107225E-06)
number of electron 63.9999959 magnetization
augmentation part 0.5028628 magnetization
Broyden mixing:
rms(total) = 0.20076E-03 rms(broyden)= 0.20071E-03
rms(prec ) = 0.22893E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0471
8.9710 6.3388 3.6183 2.7061 2.2333 2.2333 1.0766 1.0766 1.2425 1.2425
1.0111 1.0111 1.2615 1.1628 1.1628 0.9874 0.9874 0.9254 0.8466 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.97328412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76870725
PAW double counting = 6681.03131718 -6583.14095475
entropy T*S EENTRO = 0.01782868
eigenvalues EBANDS = -669.91116329
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27426690 eV
energy without entropy = -134.29209557 energy(sigma->0) = -134.28020979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.4178329E-05 (-0.1583785E-06)
number of electron 63.9999959 magnetization
augmentation part 0.5028628 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2033.28729072
-Hartree energ DENC = -3771.97375038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76859535
PAW double counting = 6680.93116638 -6583.04073237
entropy T*S EENTRO = 0.01782907
eigenvalues EBANDS = -669.91066128
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27427107 eV
energy without entropy = -134.29210014 energy(sigma->0) = -134.28021410
--------------------------------------------------------------------------------------------------------
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 -72.5580 2 -71.7350 3 -71.5974 4 -93.4569 5 -93.0974
6 -93.1848 7 -92.4247 8 -92.5173 9 -92.4656 10 -80.6160
11 -40.3215 12 -40.3122 13 -40.3128 14 -40.1758 15 -40.1833
16 -40.3148 17 -40.4118 18 -40.3053 19 -44.9591 20 -39.4359
21 -39.4482 22 -39.7779 23 -39.6658 24 -39.6480 25 -39.6060
26 -39.6321 27 -39.6302 28 -42.5789 29 -42.0379
E-fermi : -4.8441 XC(G=0): -1.8471 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0768 2.00000
2 -20.3258 2.00000
3 -20.0338 2.00000
4 -19.3531 2.00000
5 -14.0439 2.00000
6 -13.1634 2.00000
7 -12.5982 2.00000
8 -12.5435 2.00000
9 -12.4471 2.00000
10 -11.5543 2.00000
11 -11.0528 2.00000
12 -10.7650 2.00000
13 -9.5670 2.00000
14 -9.3277 2.00000
15 -9.2157 2.00000
16 -8.7796 2.00000
17 -8.7061 2.00000
18 -8.3850 2.00000
19 -8.2135 2.00000
20 -8.1129 2.00000
21 -7.8547 2.00000
22 -7.7170 2.00000
23 -7.5865 2.00000
24 -7.4881 2.00000
25 -7.2013 2.00000
26 -7.0434 2.00000
27 -6.9973 2.00000
28 -6.8630 2.00000
29 -6.7146 2.00000
30 -6.0014 2.00000
31 -5.2202 2.02307
32 -5.0030 1.97735
33 -0.6525 -0.00000
34 -0.4066 -0.00000
35 -0.1171 -0.00000
36 0.1372 -0.00000
37 0.2988 -0.00000
38 0.3921 -0.00000
39 0.5385 0.00000
40 0.5902 0.00000
41 0.7024 0.00000
42 0.7912 0.00000
43 0.9199 0.00000
44 0.9728 0.00000
45 1.0490 0.00000
46 1.1277 0.00000
47 1.2194 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0766 2.00000
2 -20.3257 2.00000
3 -20.0337 2.00000
4 -19.3531 2.00000
5 -14.0438 2.00000
6 -13.1634 2.00000
7 -12.5982 2.00000
8 -12.5435 2.00000
9 -12.4470 2.00000
10 -11.5542 2.00000
11 -11.0527 2.00000
12 -10.7648 2.00000
13 -9.5667 2.00000
14 -9.3276 2.00000
15 -9.2156 2.00000
16 -8.7795 2.00000
17 -8.7061 2.00000
18 -8.3850 2.00000
19 -8.2133 2.00000
20 -8.1129 2.00000
21 -7.8548 2.00000
22 -7.7170 2.00000
23 -7.5864 2.00000
24 -7.4879 2.00000
25 -7.2012 2.00000
26 -7.0433 2.00000
27 -6.9972 2.00000
28 -6.8629 2.00000
29 -6.7146 2.00000
30 -6.0012 2.00000
31 -5.2198 2.02319
32 -5.0029 1.97711
33 -0.6610 -0.00000
34 -0.3396 -0.00000
35 -0.0718 -0.00000
36 0.1373 -0.00000
37 0.2289 -0.00000
38 0.4453 -0.00000
39 0.5084 0.00000
40 0.6677 0.00000
41 0.7808 0.00000
42 0.8070 0.00000
43 0.8328 0.00000
44 0.9481 0.00000
45 0.9565 0.00000
46 1.0449 0.00000
47 1.2249 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0767 2.00000
2 -20.3257 2.00000
3 -20.0337 2.00000
4 -19.3531 2.00000
5 -14.0437 2.00000
6 -13.1634 2.00000
7 -12.5982 2.00000
8 -12.5435 2.00000
9 -12.4470 2.00000
10 -11.5543 2.00000
11 -11.0527 2.00000
12 -10.7649 2.00000
13 -9.5668 2.00000
14 -9.3276 2.00000
15 -9.2157 2.00000
16 -8.7795 2.00000
17 -8.7060 2.00000
18 -8.3850 2.00000
19 -8.2134 2.00000
20 -8.1129 2.00000
21 -7.8547 2.00000
22 -7.7170 2.00000
23 -7.5864 2.00000
24 -7.4879 2.00000
25 -7.2012 2.00000
26 -7.0434 2.00000
27 -6.9974 2.00000
28 -6.8632 2.00000
29 -6.7145 2.00000
30 -6.0009 2.00000
31 -5.2197 2.02322
32 -5.0027 1.97648
33 -0.6603 -0.00000
34 -0.4131 -0.00000
35 -0.0100 -0.00000
36 0.1517 -0.00000
37 0.2872 -0.00000
38 0.4278 -0.00000
39 0.4892 0.00000
40 0.6019 0.00000
41 0.6679 0.00000
42 0.7672 0.00000
43 0.8549 0.00000
44 1.0323 0.00000
45 1.0746 0.00000
46 1.0894 0.00000
47 1.1683 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0766 2.00000
2 -20.3257 2.00000
3 -20.0337 2.00000
4 -19.3530 2.00000
5 -14.0437 2.00000
6 -13.1633 2.00000
7 -12.5981 2.00000
8 -12.5434 2.00000
9 -12.4470 2.00000
10 -11.5541 2.00000
11 -11.0526 2.00000
12 -10.7647 2.00000
13 -9.5667 2.00000
14 -9.3275 2.00000
15 -9.2156 2.00000
16 -8.7794 2.00000
17 -8.7059 2.00000
18 -8.3849 2.00000
19 -8.2133 2.00000
20 -8.1128 2.00000
21 -7.8547 2.00000
22 -7.7170 2.00000
23 -7.5864 2.00000
24 -7.4878 2.00000
25 -7.2011 2.00000
26 -7.0434 2.00000
27 -6.9973 2.00000
28 -6.8631 2.00000
29 -6.7144 2.00000
30 -6.0009 2.00000
31 -5.2195 2.02329
32 -5.0026 1.97629
33 -0.6675 -0.00000
34 -0.3591 -0.00000
35 0.0438 -0.00000
36 0.1533 -0.00000
37 0.2903 -0.00000
38 0.4344 -0.00000
39 0.5052 0.00000
40 0.5907 0.00000
41 0.7150 0.00000
42 0.8299 0.00000
43 0.8576 0.00000
44 0.9479 0.00000
45 0.9600 0.00000
46 1.0422 0.00000
47 1.0988 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
13.815 16.587 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
16.587 19.916 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -7.165 -0.003 -0.001 -9.899 -0.005 -0.002
-0.000 -0.000 -0.003 -7.115 -0.009 -0.005 -9.822 -0.014
-0.000 -0.000 -0.001 -0.009 -7.163 -0.002 -0.014 -9.897
-0.000 -0.000 -9.899 -0.005 -0.002 -13.021 -0.008 -0.003
-0.000 -0.000 -0.005 -9.822 -0.014 -0.008 -12.901 -0.021
-0.000 -0.000 -0.002 -0.014 -9.897 -0.003 -0.021 -13.017
total augmentation occupancy for first ion, spin component: 1
7.528 -3.446 0.008 0.020 0.018 -0.004 -0.007 -0.006
-3.446 1.653 0.007 -0.014 -0.010 0.002 0.005 0.004
0.008 0.007 2.368 0.017 0.026 -0.435 -0.011 -0.006
0.020 -0.014 0.017 2.062 0.056 -0.011 -0.245 -0.034
0.018 -0.010 0.026 0.056 2.347 -0.006 -0.034 -0.428
-0.004 0.002 -0.435 -0.011 -0.006 0.088 0.003 0.002
-0.007 0.005 -0.011 -0.245 -0.034 0.003 0.034 0.010
-0.006 0.004 -0.006 -0.034 -0.428 0.002 0.010 0.085
------------------------ 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 2154.90812 -47.80292 -73.81992 224.26817 -68.45394 44.11502
Hartree 2481.39435 666.94831 623.63712 135.54437 -55.25777 37.61953
E(xc) -230.59227 -231.39678 -231.35106 0.06948 0.00941 0.09581
Local -5276.90430 -1275.47158 -1200.70579 -354.25309 125.45409 -77.57454
n-local 108.82623 106.77637 104.41419 2.04378 0.52488 0.66078
augment -20.27404 -19.96438 -21.02692 -0.07447 0.15263 -0.26885
Kinetic 778.54231 793.72555 790.61117 -9.25954 -2.00927 -5.17090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.3696911 -1.7161348 -2.7719120 -1.6613067 0.4200267 -0.5231318
in kB 1.0159666 -1.2729408 -2.0560623 -1.2322722 0.3115543 -0.3880324
external PRESSURE = -0.7710122 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
-----------------------------------------------------------------------------------------------
0.806E+02 0.322E+02 -.189E+02 -.807E+02 -.314E+02 0.187E+02 -.916E-01 -.943E+00 0.192E+00 -.236E-03 0.566E-04 -.700E-04
-.766E+02 -.132E+02 -.313E+02 0.755E+02 0.138E+02 0.298E+02 0.116E+01 -.645E+00 0.146E+01 0.228E-03 0.213E-04 0.162E-03
-.185E+02 0.633E+02 0.781E+02 0.228E+02 -.619E+02 -.707E+02 -.409E+01 -.177E+01 -.740E+01 -.233E-03 -.346E-03 -.563E-03
0.519E+02 -.922E+02 -.111E+03 -.530E+02 0.935E+02 0.114E+03 0.960E+00 -.119E+01 -.267E+01 -.609E-03 -.290E-03 0.159E-03
0.138E+03 -.727E+00 0.187E+02 -.140E+03 0.122E+01 -.191E+02 0.254E+01 -.521E+00 0.414E+00 0.181E-03 0.395E-04 0.546E-04
0.128E+01 0.147E+03 -.151E+02 -.654E+00 -.149E+03 0.154E+02 -.645E+00 0.226E+01 -.306E+00 -.249E-03 0.220E-03 -.283E-05
-.968E+02 -.457E+00 0.123E+03 0.954E+02 -.674E+00 -.125E+03 0.168E+01 0.114E+01 0.232E+01 0.386E-03 0.756E-04 -.689E-04
-.124E+03 -.616E+02 -.333E+02 0.126E+03 0.622E+02 0.334E+02 -.159E+01 -.540E+00 0.116E-01 0.108E-03 0.109E-04 0.738E-04
0.139E+02 0.471E+02 -.134E+03 -.144E+02 -.477E+02 0.136E+03 0.454E+00 0.552E+00 -.230E+01 0.154E-03 0.691E-04 0.155E-03
-.666E+01 -.159E+03 0.838E+02 0.352E+02 0.161E+03 -.688E+02 -.290E+02 -.825E+00 -.151E+02 -.765E-03 0.242E-03 -.822E-03
0.272E+02 -.473E+02 -.151E+02 -.293E+02 0.501E+02 0.156E+02 0.184E+01 -.263E+01 -.305E+00 -.630E-04 0.178E-04 0.218E-05
-.964E+01 -.788E+01 -.493E+02 0.117E+02 0.738E+01 0.519E+02 -.204E+01 0.512E+00 -.250E+01 -.324E-04 -.305E-05 0.520E-04
0.269E+02 -.352E+02 0.354E+01 -.277E+02 0.382E+02 -.361E+01 0.780E+00 -.301E+01 0.627E-01 -.282E-04 0.465E-07 0.721E-05
0.307E+02 0.171E+02 -.261E+02 -.323E+02 -.185E+02 0.283E+02 0.160E+01 0.142E+01 -.224E+01 -.108E-04 0.188E-04 -.364E-05
0.244E+02 0.156E+02 0.362E+02 -.251E+02 -.169E+02 -.389E+02 0.766E+00 0.129E+01 0.268E+01 -.689E-05 0.687E-05 0.314E-04
-.112E+02 0.327E+02 0.291E+02 0.131E+02 -.332E+02 -.314E+02 -.189E+01 0.531E+00 0.233E+01 -.268E-04 -.962E-05 -.354E-04
0.261E+02 0.414E+02 0.545E+00 -.284E+02 -.434E+02 -.730E+00 0.232E+01 0.202E+01 0.195E+00 -.191E-04 0.540E-05 0.492E-05
-.103E+02 0.268E+02 -.373E+02 0.118E+02 -.272E+02 0.400E+02 -.156E+01 0.450E+00 -.266E+01 -.282E-04 -.245E-04 0.415E-04
0.300E+02 -.352E+02 0.104E+03 -.325E+02 0.367E+02 -.112E+03 0.225E+01 -.149E+01 0.796E+01 -.133E-03 0.561E-04 -.283E-03
-.183E+02 -.354E+02 0.365E+02 0.190E+02 0.379E+02 -.380E+02 -.690E+00 -.251E+01 0.153E+01 0.420E-04 0.250E-04 -.872E-04
-.277E+02 0.355E+02 0.321E+02 0.292E+02 -.380E+02 -.335E+02 -.127E+01 0.247E+01 0.137E+01 0.424E-04 -.861E-05 -.792E-04
-.304E+02 -.154E+02 0.273E+02 0.318E+02 0.160E+02 -.300E+02 -.138E+01 -.573E+00 0.265E+01 0.824E-04 0.177E-04 -.316E-04
-.320E+02 0.158E+02 -.237E+02 0.338E+02 -.176E+02 0.253E+02 -.178E+01 0.184E+01 -.163E+01 0.817E-04 0.871E-05 0.450E-04
-.112E+02 -.395E+02 -.220E+02 0.110E+02 0.421E+02 0.235E+02 0.265E+00 -.261E+01 -.151E+01 0.548E-04 0.353E-04 0.664E-04
0.189E+02 -.172E+02 -.326E+02 -.214E+02 0.188E+02 0.330E+02 0.254E+01 -.159E+01 -.457E+00 -.125E-04 0.192E-04 0.868E-04
-.175E+02 0.315E+01 -.456E+02 0.191E+02 -.292E+01 0.481E+02 -.166E+01 -.238E+00 -.250E+01 0.256E-04 0.136E-04 0.104E-03
0.187E+01 0.455E+02 -.164E+02 -.262E+01 -.484E+02 0.161E+02 0.763E+00 0.292E+01 0.359E+00 -.111E-04 -.427E-04 0.656E-04
0.225E+02 0.749E+02 0.455E+02 -.253E+02 -.811E+02 -.484E+02 0.296E+01 0.601E+01 0.281E+01 -.818E-04 -.147E-03 -.128E-03
0.169E+02 -.347E+02 0.908E+01 -.215E+02 0.395E+02 -.825E+01 0.480E+01 -.487E+01 -.801E+00 -.372E-04 0.259E-04 -.605E-04
-----------------------------------------------------------------------------------------------
0.200E+02 0.254E+01 0.160E+02 -.462E-13 0.711E-13 -.835E-13 -.200E+02 -.254E+01 -.160E+02 -.120E-02 0.113E-03 -.112E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62216 5.34806 6.21918 -0.128721 -0.137139 0.009441
10.91628 6.07081 6.62663 0.056893 -0.010109 -0.058637
8.68392 5.51097 5.02976 0.228339 -0.388897 -0.013586
5.61263 6.73716 6.49391 -0.188913 0.114906 -0.020883
2.89170 5.47371 5.92986 0.002595 -0.022822 -0.015616
5.30005 3.72425 6.28275 -0.016714 0.022554 -0.013535
10.34468 5.84223 4.98375 0.237415 0.009741 0.022555
12.45862 6.80655 6.95161 0.056669 0.026976 0.035171
9.94877 5.46400 7.94568 -0.023966 -0.022336 0.029441
6.64979 7.07240 5.23911 -0.410122 0.597195 -0.096935
4.75262 7.92694 6.64374 -0.248097 0.112850 0.193553
6.53624 6.50102 7.62606 0.017029 0.013589 0.033726
2.53339 6.92043 5.89711 -0.006000 0.004223 -0.008359
2.12707 4.78697 7.01240 -0.006729 0.000719 -0.004598
2.53080 4.84159 4.62475 0.000452 -0.004740 0.005920
6.22935 3.47810 5.13855 -0.021103 -0.006387 -0.002088
4.15939 2.76403 6.18554 0.008185 0.014375 0.010698
6.04417 3.51261 7.55651 0.010001 -0.000644 0.013182
6.36269 7.24035 4.33042 -0.248362 0.086030 -0.007838
10.69344 7.09314 4.23393 0.020236 -0.042904 0.010766
10.96598 4.66292 4.32860 0.232437 -0.094331 -0.073474
13.12912 7.07975 5.64281 0.002262 0.006272 0.003301
13.33641 5.90024 7.75621 0.004520 0.016808 -0.008158
12.32698 8.09679 7.69962 0.006707 -0.012995 -0.004251
8.69748 6.24999 8.17240 0.058866 -0.016620 -0.001137
10.79099 5.59469 9.17900 0.003639 -0.003387 -0.007188
9.57767 4.02642 7.77298 0.008304 0.009360 0.009171
8.27643 4.67446 4.63095 0.151830 -0.210979 -0.073619
7.96769 6.23503 5.14323 0.192350 -0.061310 0.032978
-----------------------------------------------------------------------------------
total drift: 0.008751 -0.007728 -0.009300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.2742710742 eV
energy without entropy= -134.2921001395 energy(sigma->0) = -134.28021410
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.968 2.197 0.006 3.171
2 0.970 2.200 0.006 3.176
3 0.964 2.264 0.013 3.241
4 0.684 0.981 0.267 1.932
5 0.693 0.987 0.166 1.846
6 0.693 0.990 0.163 1.847
7 0.680 0.993 0.248 1.921
8 0.690 0.993 0.171 1.854
9 0.690 0.987 0.171 1.848
10 1.242 2.973 0.010 4.225
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.151 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 0.153 0.001 0.000 0.154
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.162 0.004 0.000 0.166
29 0.153 0.005 0.000 0.159
--------------------------------------------------
tot 11.15 15.59 1.22 27.97
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): 23.962
User time (sec): 22.643
System time (sec): 1.319
Elapsed time (sec): 24.071
Maximum memory used (kb): 1197688.
Average memory used (kb): N/A
Minor page faults: 166863
Major page faults: 0
Voluntary context switches: 355