./neb0_image10_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 21:32:32
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 1.74 5 1.76 6 1.76
2 0.726 0.507 0.552- 8 1.74 9 1.75 7 1.75
3 0.574 0.464 0.419- 28 1.02 29 1.02 7 1.71
4 0.378 0.559 0.539- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.195 0.455 0.494- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.355 0.309 0.523- 18 1.49 16 1.49 17 1.49 1 1.76
7 0.686 0.490 0.416- 21 1.50 20 1.50 3 1.71 2 1.75
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 0.451 0.579 0.436- 19 0.97 4 1.67
11 0.320 0.659 0.552- 4 1.49
12 0.438 0.540 0.636- 4 1.49
13 0.170 0.576 0.491- 5 1.49
14 0.143 0.398 0.584- 5 1.49
15 0.170 0.402 0.385- 5 1.49
16 0.417 0.289 0.428- 6 1.49
17 0.279 0.229 0.515- 6 1.49
18 0.404 0.292 0.630- 6 1.49
19 0.428 0.601 0.363- 10 0.97
20 0.711 0.593 0.353- 7 1.50
21 0.728 0.390 0.361- 7 1.50
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 0.549 0.393 0.387- 3 1.02
29 0.526 0.524 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)
0.309794950 0.444538700 0.518135180
0.725915990 0.506960210 0.552222380
0.573914630 0.464451350 0.419181670
0.378452520 0.559416580 0.538748210
0.194610420 0.455084360 0.494101770
0.354795610 0.309349690 0.523202360
0.686389100 0.489546600 0.415903130
0.829066650 0.568195360 0.579406230
0.661408820 0.456421810 0.662712480
0.451450940 0.579072220 0.435550870
0.319976340 0.659008440 0.551747130
0.437722860 0.540282610 0.636211870
0.170365710 0.575649580 0.491424870
0.143455940 0.397810140 0.584269540
0.170272830 0.402462780 0.385372760
0.417031110 0.288836540 0.428156280
0.278787200 0.229250800 0.515214490
0.404406850 0.291634570 0.629597050
0.428393250 0.600628560 0.363055250
0.711292780 0.592505920 0.352805290
0.727549170 0.389935970 0.361428940
0.873799580 0.590890790 0.470313000
0.887501800 0.492640260 0.646435260
0.820279110 0.675694900 0.641657240
0.578055620 0.521977010 0.681061530
0.718019040 0.467305630 0.765049980
0.637112790 0.336584480 0.647695520
0.548745950 0.392892570 0.386838940
0.525866380 0.523939910 0.428921360
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)
0.30979495 0.44453870 0.51813518
0.72591599 0.50696021 0.55222238
0.57391463 0.46445135 0.41918167
0.37845252 0.55941658 0.53874821
0.19461042 0.45508436 0.49410177
0.35479561 0.30934969 0.52320236
0.68638910 0.48954660 0.41590313
0.82906665 0.56819536 0.57940623
0.66140882 0.45642181 0.66271248
0.45145094 0.57907222 0.43555087
0.31997634 0.65900844 0.55174713
0.43772286 0.54028261 0.63621187
0.17036571 0.57564958 0.49142487
0.14345594 0.39781014 0.58426954
0.17027283 0.40246278 0.38537276
0.41703111 0.28883654 0.42815628
0.27878720 0.22925080 0.51521449
0.40440685 0.29163457 0.62959705
0.42839325 0.60062856 0.36305525
0.71129278 0.59250592 0.35280529
0.72754917 0.38993597 0.36142894
0.87379958 0.59089079 0.47031300
0.88750180 0.49264026 0.64643526
0.82027911 0.67569490 0.64165724
0.57805562 0.52197701 0.68106153
0.71801904 0.46730563 0.76504998
0.63711279 0.33658448 0.64769552
0.54874595 0.39289257 0.38683894
0.52586638 0.52393991 0.42892136
position of ions in cartesian coordinates (Angst):
4.64692425 5.33446440 6.21762216
10.88873985 6.08352252 6.62666856
8.60871945 5.57341620 5.03018004
5.67678780 6.71299896 6.46497852
2.91915630 5.46101232 5.92922124
5.32193415 3.71219628 6.27842832
10.29583650 5.87455920 4.99083756
12.43599975 6.81834432 6.95287476
9.92113230 5.47706172 7.95254976
6.77176410 6.94886664 5.22661044
4.79964510 7.90810128 6.62096556
6.56584290 6.48339132 7.63454244
2.55548565 6.90779496 5.89709844
2.15183910 4.77372168 7.01123448
2.55409245 4.82955336 4.62447312
6.25546665 3.46603848 5.13787536
4.18180800 2.75100960 6.18257388
6.06610275 3.49961484 7.55516460
6.42589875 7.20754272 4.35666300
10.66939170 7.11007104 4.23366348
10.91323755 4.67923164 4.33714728
13.10699370 7.09068948 5.64375600
13.31252700 5.91168312 7.75722312
12.30418665 8.10833880 7.69988688
8.67083430 6.26372412 8.17273836
10.77028560 5.60766756 9.18059976
9.55669185 4.03901376 7.77234624
8.23118925 4.71471084 4.64206728
7.88799570 6.28727892 5.14705632
--------------------------------------------------------------------------------------------------------
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 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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 4335 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4115625E+03 (-0.1591566E+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 = 2090.36438028
-Hartree energ DENC = -3597.84802095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41448280
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01760526
eigenvalues EBANDS = -342.01610132
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.56251710 eV
energy without entropy = 411.58012237 energy(sigma->0) = 411.56838552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.4192888E+03 (-0.4013436E+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 = 2090.36438028
-Hartree energ DENC = -3597.84802095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41448280
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00615784
eigenvalues EBANDS = -761.32867094
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.72628942 eV
energy without entropy = -7.73244726 energy(sigma->0) = -7.72834203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1328112E+03 (-0.1322179E+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 = 2090.36438028
-Hartree energ DENC = -3597.84802095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41448280
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01635148
eigenvalues EBANDS = -894.15009777
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.53752261 eV
energy without entropy = -140.55387408 energy(sigma->0) = -140.54297310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7964589E+01 (-0.7948111E+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 = 2090.36438028
-Hartree energ DENC = -3597.84802095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41448280
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01620517
eigenvalues EBANDS = -902.11454061
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.50211175 eV
energy without entropy = -148.51831692 energy(sigma->0) = -148.50751347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1492263E+00 (-0.1491550E+00)
number of electron 63.9999955 magnetization
augmentation part 1.0400271 magnetization
Broyden mixing:
rms(total) = 0.24860E+01 rms(broyden)= 0.24849E+01
rms(prec ) = 0.28044E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3597.84802095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.41448280
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01626366
eigenvalues EBANDS = -902.26382542
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.65133807 eV
energy without entropy = -148.66760173 energy(sigma->0) = -148.65675929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1267062E+02 (-0.3649663E+01)
number of electron 63.9999960 magnetization
augmentation part 0.6055704 magnetization
Broyden mixing:
rms(total) = 0.13152E+01 rms(broyden)= 0.13150E+01
rms(prec ) = 0.14102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
1.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3711.52742913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.13931541
PAW double counting = 3169.65514672 -3070.96264494
entropy T*S EENTRO = 0.01199822
eigenvalues EBANDS = -782.30747266
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.98071467 eV
energy without entropy = -135.99271289 energy(sigma->0) = -135.98471407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1498101E+01 (-0.5438880E+00)
number of electron 63.9999962 magnetization
augmentation part 0.4685149 magnetization
Broyden mixing:
rms(total) = 0.60160E+00 rms(broyden)= 0.60133E+00
rms(prec ) = 0.66524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
1.3209 1.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3758.20866345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.00117746
PAW double counting = 5370.47550245 -5272.30149119
entropy T*S EENTRO = 0.01161436
eigenvalues EBANDS = -737.47112466
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.48261331 eV
energy without entropy = -134.49422767 energy(sigma->0) = -134.48648476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6325634E+00 (-0.9480395E-01)
number of electron 63.9999961 magnetization
augmentation part 0.4999997 magnetization
Broyden mixing:
rms(total) = 0.21636E+00 rms(broyden)= 0.21634E+00
rms(prec ) = 0.26041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4889
2.2113 1.1277 1.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3777.63234165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.70564040
PAW double counting = 6207.87684752 -6109.88417287
entropy T*S EENTRO = 0.01202357
eigenvalues EBANDS = -718.93841857
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.85004989 eV
energy without entropy = -133.86207345 energy(sigma->0) = -133.85405774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.1829131E+00 (-0.2954584E-01)
number of electron 63.9999961 magnetization
augmentation part 0.5062219 magnetization
Broyden mixing:
rms(total) = 0.58040E-01 rms(broyden)= 0.57990E-01
rms(prec ) = 0.97686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4239
2.2171 1.0638 1.2073 1.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3800.35876778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.24824330
PAW double counting = 6674.57668512 -6576.72414023
entropy T*S EENTRO = 0.01279618
eigenvalues EBANDS = -697.43232505
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.66713675 eV
energy without entropy = -133.67993292 energy(sigma->0) = -133.67140214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.2529420E-01 (-0.7103473E-02)
number of electron 63.9999961 magnetization
augmentation part 0.4987304 magnetization
Broyden mixing:
rms(total) = 0.41322E-01 rms(broyden)= 0.41301E-01
rms(prec ) = 0.69684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
2.1976 2.1976 0.9137 1.1501 1.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3809.23799670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.58621596
PAW double counting = 6681.43451737 -6583.57269750
entropy T*S EENTRO = 0.01313272
eigenvalues EBANDS = -688.87538610
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.64184254 eV
energy without entropy = -133.65497526 energy(sigma->0) = -133.64622012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1135388E-01 (-0.1150347E-02)
number of electron 63.9999961 magnetization
augmentation part 0.4992884 magnetization
Broyden mixing:
rms(total) = 0.18555E-01 rms(broyden)= 0.18551E-01
rms(prec ) = 0.42199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5076
2.3942 2.3942 1.1747 1.1747 0.9540 0.9540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3814.93558332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.71105807
PAW double counting = 6634.70346479 -6536.80160377
entropy T*S EENTRO = 0.01301076
eigenvalues EBANDS = -683.33120692
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.63048866 eV
energy without entropy = -133.64349942 energy(sigma->0) = -133.63482558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.3660800E-02 (-0.6708001E-03)
number of electron 63.9999961 magnetization
augmentation part 0.5003969 magnetization
Broyden mixing:
rms(total) = 0.14322E-01 rms(broyden)= 0.14320E-01
rms(prec ) = 0.30184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
3.0178 2.5250 0.9251 1.1691 1.1691 1.1428 1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3819.46878764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.84592515
PAW double counting = 6632.21314328 -6534.29913406
entropy T*S EENTRO = 0.01294545
eigenvalues EBANDS = -678.94129176
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.62682786 eV
energy without entropy = -133.63977331 energy(sigma->0) = -133.63114301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1961475E-02 (-0.4269837E-03)
number of electron 63.9999961 magnetization
augmentation part 0.4996704 magnetization
Broyden mixing:
rms(total) = 0.91018E-02 rms(broyden)= 0.90995E-02
rms(prec ) = 0.18154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6961
3.6897 2.4013 2.1793 1.1341 1.1341 0.9462 1.0421 1.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3823.72994839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.92363654
PAW double counting = 6613.43146181 -6515.50247720
entropy T*S EENTRO = 0.01323109
eigenvalues EBANDS = -674.77506490
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.62878934 eV
energy without entropy = -133.64202042 energy(sigma->0) = -133.63319970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.8046851E-02 (-0.3806073E-03)
number of electron 63.9999961 magnetization
augmentation part 0.4992313 magnetization
Broyden mixing:
rms(total) = 0.74423E-02 rms(broyden)= 0.74382E-02
rms(prec ) = 0.11597E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7554
4.5855 2.4551 2.4551 1.1936 1.1936 1.0593 1.0593 0.9739 0.8231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3826.56468142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.97001826
PAW double counting = 6616.81458354 -6518.88498024
entropy T*S EENTRO = 0.01371079
eigenvalues EBANDS = -671.99585883
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.63683619 eV
energy without entropy = -133.65054697 energy(sigma->0) = -133.64140645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5358470E-02 (-0.1156846E-03)
number of electron 63.9999961 magnetization
augmentation part 0.5000100 magnetization
Broyden mixing:
rms(total) = 0.40712E-02 rms(broyden)= 0.40682E-02
rms(prec ) = 0.67906E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
5.0868 2.4828 2.4828 1.1231 1.1231 1.2220 1.2220 1.0157 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.35391010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.96225794
PAW double counting = 6612.31512548 -6514.38742048
entropy T*S EENTRO = 0.01362616
eigenvalues EBANDS = -671.20224537
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.64219466 eV
energy without entropy = -133.65582082 energy(sigma->0) = -133.64673671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3504822E-02 (-0.5289137E-04)
number of electron 63.9999961 magnetization
augmentation part 0.5001402 magnetization
Broyden mixing:
rms(total) = 0.37654E-02 rms(broyden)= 0.37638E-02
rms(prec ) = 0.55929E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8127
5.7540 2.7942 2.3167 1.5487 1.1382 1.1382 1.1810 1.1810 1.0162 1.0162
0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.56730951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.95476759
PAW double counting = 6614.64586884 -6516.71953773
entropy T*S EENTRO = 0.01354075
eigenvalues EBANDS = -670.98340114
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.64569948 eV
energy without entropy = -133.65924023 energy(sigma->0) = -133.65021306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2638985E-02 (-0.1634457E-04)
number of electron 63.9999961 magnetization
augmentation part 0.5001584 magnetization
Broyden mixing:
rms(total) = 0.19748E-02 rms(broyden)= 0.19746E-02
rms(prec ) = 0.34358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9580
6.8293 3.2993 2.4720 2.1230 1.1528 1.1528 1.2055 1.2055 1.2619 0.9089
0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.64088360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.94479039
PAW double counting = 6616.60309136 -6518.67639002
entropy T*S EENTRO = 0.01364550
eigenvalues EBANDS = -670.90296382
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.64833847 eV
energy without entropy = -133.66198396 energy(sigma->0) = -133.65288697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2550198E-02 (-0.3174756E-04)
number of electron 63.9999961 magnetization
augmentation part 0.4999844 magnetization
Broyden mixing:
rms(total) = 0.13902E-02 rms(broyden)= 0.13895E-02
rms(prec ) = 0.20732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
7.2711 3.6433 2.3597 2.3597 1.1223 1.1223 1.4667 1.1492 1.1492 0.8943
0.9921 1.0273 1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.77188160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.94211281
PAW double counting = 6620.25345784 -6522.32685931
entropy T*S EENTRO = 0.01370351
eigenvalues EBANDS = -670.77179362
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65088866 eV
energy without entropy = -133.66459217 energy(sigma->0) = -133.65545650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8839875E-03 (-0.6711930E-05)
number of electron 63.9999961 magnetization
augmentation part 0.4999232 magnetization
Broyden mixing:
rms(total) = 0.88446E-03 rms(broyden)= 0.88420E-03
rms(prec ) = 0.12624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9920
7.7922 3.8786 2.4326 2.4326 1.1949 1.1949 1.4214 1.4214 1.1919 1.1919
0.9621 0.9621 0.8676 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.74791984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.93903107
PAW double counting = 6618.98510242 -6521.05851736
entropy T*S EENTRO = 0.01360735
eigenvalues EBANDS = -670.79344802
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65177265 eV
energy without entropy = -133.66538001 energy(sigma->0) = -133.65630844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3728083E-03 (-0.5636316E-05)
number of electron 63.9999961 magnetization
augmentation part 0.4999316 magnetization
Broyden mixing:
rms(total) = 0.12485E-02 rms(broyden)= 0.12481E-02
rms(prec ) = 0.15133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0420
8.0706 4.4805 2.6615 2.6615 1.7768 1.1014 1.1014 1.3850 1.2200 1.2200
1.0970 1.0970 0.9073 0.9247 0.9247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.76382897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.93965326
PAW double counting = 6618.39217198 -6520.46575018
entropy T*S EENTRO = 0.01359356
eigenvalues EBANDS = -670.77835682
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65214546 eV
energy without entropy = -133.66573902 energy(sigma->0) = -133.65667665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 402
total energy-change (2. order) :-0.2205879E-03 (-0.2350120E-05)
number of electron 63.9999961 magnetization
augmentation part 0.4999158 magnetization
Broyden mixing:
rms(total) = 0.51718E-03 rms(broyden)= 0.51696E-03
rms(prec ) = 0.63965E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0450
8.2868 5.0759 2.8384 2.5576 1.9862 1.1194 1.1194 1.3634 1.1182 1.1182
1.1951 1.1951 0.9462 0.9462 0.9566 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.76599475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.93968623
PAW double counting = 6617.58218578 -6519.65536835
entropy T*S EENTRO = 0.01365679
eigenvalues EBANDS = -670.77690345
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65236605 eV
energy without entropy = -133.66602283 energy(sigma->0) = -133.65691831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.5593507E-04 (-0.1096763E-05)
number of electron 63.9999961 magnetization
augmentation part 0.4999663 magnetization
Broyden mixing:
rms(total) = 0.28063E-03 rms(broyden)= 0.28022E-03
rms(prec ) = 0.36141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0137
8.3105 5.2575 2.8776 2.4448 1.8382 1.8382 1.1782 1.1782 1.1603 0.9416
0.9416 0.9627 0.9627 1.0414 1.0414 1.1286 1.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.77710926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.94010239
PAW double counting = 6617.74219285 -6519.81528181
entropy T*S EENTRO = 0.01366613
eigenvalues EBANDS = -670.76636400
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65242198 eV
energy without entropy = -133.66608812 energy(sigma->0) = -133.65697736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 313
total energy-change (2. order) :-0.5245037E-04 (-0.5329656E-06)
number of electron 63.9999961 magnetization
augmentation part 0.4999499 magnetization
Broyden mixing:
rms(total) = 0.37854E-03 rms(broyden)= 0.37843E-03
rms(prec ) = 0.44637E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0794
8.7399 5.7537 3.3208 2.3877 2.3877 1.8857 1.1063 1.1063 1.1455 1.1455
1.2044 1.2044 1.3177 1.0419 0.9494 0.9494 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.78985495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.94057954
PAW double counting = 6618.16597142 -6520.23911958
entropy T*S EENTRO = 0.01367738
eigenvalues EBANDS = -670.75409996
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65247443 eV
energy without entropy = -133.66615181 energy(sigma->0) = -133.65703356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.2806082E-04 (-0.1758928E-06)
number of electron 63.9999961 magnetization
augmentation part 0.4999464 magnetization
Broyden mixing:
rms(total) = 0.27025E-03 rms(broyden)= 0.27022E-03
rms(prec ) = 0.31631E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1197
8.9523 6.2379 3.7027 2.5226 2.5226 1.7467 1.7467 1.1193 1.1193 1.1280
1.1280 1.1814 1.1814 1.1357 1.0946 0.9476 0.9476 0.9296 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.79294832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.94058545
PAW double counting = 6618.15169795 -6520.22489974
entropy T*S EENTRO = 0.01366292
eigenvalues EBANDS = -670.75097247
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65250249 eV
energy without entropy = -133.66616542 energy(sigma->0) = -133.65705680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1137956E-04 (-0.4044401E-06)
number of electron 63.9999961 magnetization
augmentation part 0.4999630 magnetization
Broyden mixing:
rms(total) = 0.15450E-03 rms(broyden)= 0.15437E-03
rms(prec ) = 0.18022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0316
8.9233 6.2415 3.6620 2.5327 2.5327 1.7097 1.7097 1.1213 1.1213 1.1367
1.1367 1.1886 1.1886 1.3423 1.0248 0.9541 0.9541 0.9126 0.9126 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.79002940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.94037743
PAW double counting = 6618.18582031 -6520.25910565
entropy T*S EENTRO = 0.01363920
eigenvalues EBANDS = -670.75358748
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65251387 eV
energy without entropy = -133.66615307 energy(sigma->0) = -133.65706027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.2300495E-05 (-0.1222975E-06)
number of electron 63.9999961 magnetization
augmentation part 0.4999630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2090.36438028
-Hartree energ DENC = -3827.78993247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.94033393
PAW double counting = 6618.23248205 -6520.30575285
entropy T*S EENTRO = 0.01364357
eigenvalues EBANDS = -670.75366212
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.65251617 eV
energy without entropy = -133.66615974 energy(sigma->0) = -133.65706403
--------------------------------------------------------------------------------------------------------
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 -72.6211 2 -71.6483 3 -71.1759 4 -93.6634 5 -93.1293
6 -93.1955 7 -92.2764 8 -92.4683 9 -92.4275 10 -81.1179
11 -40.4800 12 -40.3541 13 -40.3375 14 -40.1930 15 -40.2020
16 -40.3198 17 -40.4291 18 -40.2913 19 -45.2829 20 -39.3313
21 -39.2312 22 -39.7210 23 -39.6271 24 -39.6120 25 -39.6099
26 -39.6081 27 -39.5884 28 -42.2832 29 -42.1624
E-fermi : -4.6182 XC(G=0): -1.8442 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7287 2.00000
2 -20.3788 2.00000
3 -19.7901 2.00000
4 -19.1913 2.00000
5 -14.1850 2.00000
6 -13.2074 2.00000
7 -12.9575 2.00000
8 -12.4805 2.00000
9 -12.4169 2.00000
10 -12.0608 2.00000
11 -10.9318 2.00000
12 -10.8123 2.00000
13 -9.6363 2.00000
14 -9.3102 2.00000
15 -9.2223 2.00000
16 -8.7353 2.00000
17 -8.6161 2.00000
18 -8.4426 2.00000
19 -8.2669 2.00000
20 -8.0595 2.00000
21 -7.8346 2.00000
22 -7.7018 2.00000
23 -7.6504 2.00000
24 -7.4786 2.00000
25 -7.1467 2.00000
26 -6.9923 2.00000
27 -6.9494 2.00000
28 -6.7896 2.00000
29 -6.5141 2.00000
30 -6.0352 2.00000
31 -5.0718 2.00614
32 -4.7841 1.99444
33 -0.7514 -0.00000
34 -0.4681 -0.00000
35 -0.1353 -0.00000
36 0.1598 -0.00000
37 0.2716 -0.00000
38 0.4096 -0.00000
39 0.5201 -0.00000
40 0.5679 -0.00000
41 0.6943 -0.00000
42 0.8103 0.00000
43 0.9180 0.00000
44 0.9744 0.00000
45 1.0450 0.00000
46 1.1435 0.00000
47 1.2256 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.7286 2.00000
2 -20.3787 2.00000
3 -19.7901 2.00000
4 -19.1913 2.00000
5 -14.1849 2.00000
6 -13.2074 2.00000
7 -12.9573 2.00000
8 -12.4805 2.00000
9 -12.4168 2.00000
10 -12.0607 2.00000
11 -10.9317 2.00000
12 -10.8121 2.00000
13 -9.6361 2.00000
14 -9.3100 2.00000
15 -9.2222 2.00000
16 -8.7351 2.00000
17 -8.6160 2.00000
18 -8.4425 2.00000
19 -8.2668 2.00000
20 -8.0595 2.00000
21 -7.8346 2.00000
22 -7.7018 2.00000
23 -7.6503 2.00000
24 -7.4785 2.00000
25 -7.1466 2.00000
26 -6.9923 2.00000
27 -6.9493 2.00000
28 -6.7894 2.00000
29 -6.5140 2.00000
30 -6.0350 2.00000
31 -5.0714 2.00618
32 -4.7840 1.99419
33 -0.7607 -0.00000
34 -0.4071 -0.00000
35 -0.0815 -0.00000
36 0.1597 -0.00000
37 0.2353 -0.00000
38 0.4206 -0.00000
39 0.4842 -0.00000
40 0.6577 -0.00000
41 0.7679 0.00000
42 0.8178 0.00000
43 0.8304 0.00000
44 0.9410 0.00000
45 0.9600 0.00000
46 1.0513 0.00000
47 1.2000 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.7287 2.00000
2 -20.3787 2.00000
3 -19.7900 2.00000
4 -19.1913 2.00000
5 -14.1848 2.00000
6 -13.2074 2.00000
7 -12.9573 2.00000
8 -12.4805 2.00000
9 -12.4167 2.00000
10 -12.0608 2.00000
11 -10.9317 2.00000
12 -10.8122 2.00000
13 -9.6362 2.00000
14 -9.3101 2.00000
15 -9.2221 2.00000
16 -8.7351 2.00000
17 -8.6159 2.00000
18 -8.4425 2.00000
19 -8.2669 2.00000
20 -8.0595 2.00000
21 -7.8346 2.00000
22 -7.7018 2.00000
23 -7.6503 2.00000
24 -7.4785 2.00000
25 -7.1466 2.00000
26 -6.9924 2.00000
27 -6.9495 2.00000
28 -6.7897 2.00000
29 -6.5141 2.00000
30 -6.0347 2.00000
31 -5.0714 2.00618
32 -4.7837 1.99333
33 -0.7607 -0.00000
34 -0.4724 -0.00000
35 -0.0279 -0.00000
36 0.1709 -0.00000
37 0.2716 -0.00000
38 0.4194 -0.00000
39 0.4900 -0.00000
40 0.5834 -0.00000
41 0.6688 -0.00000
42 0.7556 0.00000
43 0.8733 0.00000
44 1.0123 0.00000
45 1.0875 0.00000
46 1.0975 0.00000
47 1.1558 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.7285 2.00000
2 -20.3787 2.00000
3 -19.7901 2.00000
4 -19.1912 2.00000
5 -14.1848 2.00000
6 -13.2073 2.00000
7 -12.9573 2.00000
8 -12.4805 2.00000
9 -12.4167 2.00000
10 -12.0606 2.00000
11 -10.9316 2.00000
12 -10.8120 2.00000
13 -9.6360 2.00000
14 -9.3100 2.00000
15 -9.2221 2.00000
16 -8.7350 2.00000
17 -8.6158 2.00000
18 -8.4425 2.00000
19 -8.2667 2.00000
20 -8.0595 2.00000
21 -7.8346 2.00000
22 -7.7018 2.00000
23 -7.6503 2.00000
24 -7.4784 2.00000
25 -7.1465 2.00000
26 -6.9924 2.00000
27 -6.9494 2.00000
28 -6.7896 2.00000
29 -6.5139 2.00000
30 -6.0348 2.00000
31 -5.0712 2.00620
32 -4.7837 1.99334
33 -0.7685 -0.00000
34 -0.4204 -0.00000
35 0.0303 -0.00000
36 0.1706 -0.00000
37 0.3022 -0.00000
38 0.4369 -0.00000
39 0.4504 -0.00000
40 0.5912 -0.00000
41 0.7162 0.00000
42 0.8370 0.00000
43 0.8471 0.00000
44 0.9313 0.00000
45 0.9655 0.00000
46 1.0047 0.00000
47 1.1131 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
13.823 16.596 0.000 -0.000 -0.000 0.000 0.000 -0.000
16.596 19.928 0.000 -0.000 -0.000 0.001 0.000 -0.000
0.000 0.000 -7.172 -0.002 -0.001 -9.910 -0.003 -0.002
-0.000 -0.000 -0.002 -7.123 -0.008 -0.003 -9.834 -0.013
-0.000 -0.000 -0.001 -0.008 -7.172 -0.002 -0.013 -9.910
0.000 0.001 -9.910 -0.003 -0.002 -13.039 -0.005 -0.003
0.000 0.000 -0.003 -9.834 -0.013 -0.005 -12.920 -0.020
-0.000 -0.000 -0.002 -0.013 -9.910 -0.003 -0.020 -13.038
total augmentation occupancy for first ion, spin component: 1
7.504 -3.430 -0.011 -0.000 0.021 0.002 -0.002 -0.007
-3.430 1.643 0.019 0.005 -0.016 -0.002 0.001 0.005
-0.011 0.019 2.359 0.015 0.022 -0.432 -0.008 -0.007
-0.000 0.005 0.015 2.059 0.055 -0.008 -0.243 -0.032
0.021 -0.016 0.022 0.055 2.350 -0.007 -0.033 -0.430
0.002 -0.002 -0.432 -0.008 -0.007 0.087 0.002 0.002
-0.002 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.009
-0.007 0.005 -0.007 -0.032 -0.430 0.002 0.009 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2217.40597 -53.97439 -73.06920 197.90450 -72.73666 40.75501
Hartree 2520.51849 664.50365 642.77603 131.30846 -56.31782 36.74001
E(xc) -230.54304 -231.47040 -231.53940 -0.05128 -0.00509 0.08913
Local -5375.81410 -1265.96182 -1223.10051 -327.40978 128.93504 -73.26647
n-local 108.67948 106.22994 104.63585 2.31623 0.39796 0.62704
augment -20.48105 -20.00201 -20.94641 0.05089 0.26841 -0.30420
Kinetic 777.75939 794.87812 793.08246 -8.59019 -0.18092 -5.54576
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2.9944495 -0.3276139 -2.6918927 -4.4711698 0.3609366 -0.9052419
in kB 2.2211292 -0.2430072 -1.9967081 -3.3164847 0.2677243 -0.6714620
external PRESSURE = -0.0061953 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
-----------------------------------------------------------------------------------------------
0.852E+02 0.288E+02 -.207E+02 -.854E+02 -.277E+02 0.211E+02 0.318E+00 -.955E+00 -.432E+00 -.110E-03 0.136E-04 0.565E-04
-.801E+02 -.116E+02 -.315E+02 0.791E+02 0.121E+02 0.300E+02 0.100E+01 -.381E+00 0.164E+01 0.210E-03 -.725E-06 0.168E-03
-.380E+02 0.684E+02 0.814E+02 0.415E+02 -.651E+02 -.744E+02 -.868E+00 -.487E+01 -.710E+01 -.147E-03 0.376E-04 -.115E-03
0.580E+02 -.991E+02 -.106E+03 -.592E+02 0.100E+03 0.110E+03 0.748E+00 -.101E+01 -.317E+01 0.292E-03 0.236E-03 -.154E-03
0.139E+03 -.182E+01 0.183E+02 -.141E+03 0.230E+01 -.187E+02 0.251E+01 -.461E+00 0.444E+00 -.386E-03 0.216E-04 -.176E-04
0.357E+01 0.149E+03 -.157E+02 -.289E+01 -.151E+03 0.160E+02 -.628E+00 0.214E+01 -.231E+00 0.145E-04 -.304E-03 0.480E-04
-.974E+02 0.491E+00 0.123E+03 0.960E+02 -.167E+01 -.125E+03 0.110E+01 0.820E+00 0.219E+01 -.430E-03 -.145E-03 -.102E-02
-.125E+03 -.609E+02 -.331E+02 0.127E+03 0.615E+02 0.331E+02 -.172E+01 -.610E+00 -.242E-01 0.111E-02 0.498E-03 0.293E-03
0.116E+02 0.473E+02 -.135E+03 -.120E+02 -.479E+02 0.137E+03 0.495E+00 0.607E+00 -.232E+01 -.550E-03 -.314E-03 0.984E-03
0.163E+02 -.162E+03 0.832E+02 0.108E+02 0.160E+03 -.698E+02 -.301E+02 0.457E+01 -.135E+02 0.308E-03 -.685E-04 0.309E-03
0.271E+02 -.473E+02 -.144E+02 -.289E+02 0.498E+02 0.147E+02 0.185E+01 -.252E+01 -.369E+00 -.167E-04 0.182E-04 0.906E-05
-.774E+01 -.851E+01 -.504E+02 0.963E+01 0.805E+01 0.528E+02 -.193E+01 0.497E+00 -.255E+01 0.111E-04 0.107E-04 0.244E-05
0.269E+02 -.353E+02 0.342E+01 -.277E+02 0.383E+02 -.349E+01 0.796E+00 -.299E+01 0.619E-01 -.452E-04 -.108E-04 0.106E-04
0.310E+02 0.169E+02 -.261E+02 -.326E+02 -.183E+02 0.283E+02 0.161E+01 0.141E+01 -.223E+01 -.262E-04 0.176E-04 -.144E-04
0.247E+02 0.155E+02 0.361E+02 -.255E+02 -.168E+02 -.388E+02 0.778E+00 0.129E+01 0.268E+01 -.306E-04 0.539E-05 0.324E-04
-.110E+02 0.337E+02 0.290E+02 0.129E+02 -.342E+02 -.314E+02 -.191E+01 0.533E+00 0.232E+01 -.292E-04 -.293E-04 -.205E-05
0.263E+02 0.416E+02 0.495E+00 -.286E+02 -.436E+02 -.680E+00 0.232E+01 0.203E+01 0.191E+00 0.698E-05 -.930E-05 0.983E-05
-.995E+01 0.272E+02 -.376E+02 0.115E+02 -.276E+02 0.402E+02 -.156E+01 0.450E+00 -.265E+01 -.209E-04 -.353E-04 0.232E-04
0.362E+02 -.440E+02 0.101E+03 -.390E+02 0.463E+02 -.109E+03 0.276E+01 -.223E+01 0.753E+01 0.121E-03 -.764E-04 0.260E-03
-.194E+02 -.352E+02 0.367E+02 0.201E+02 0.377E+02 -.383E+02 -.744E+00 -.249E+01 0.156E+01 0.137E-04 -.236E-05 -.708E-04
-.276E+02 0.357E+02 0.319E+02 0.290E+02 -.381E+02 -.333E+02 -.122E+01 0.243E+01 0.132E+01 0.129E-04 0.105E-04 -.593E-04
-.307E+02 -.153E+02 0.273E+02 0.321E+02 0.158E+02 -.299E+02 -.137E+01 -.567E+00 0.265E+01 0.749E-04 0.149E-04 0.216E-04
-.323E+02 0.159E+02 -.236E+02 0.341E+02 -.177E+02 0.252E+02 -.177E+01 0.184E+01 -.163E+01 0.573E-04 0.454E-04 0.149E-04
-.115E+02 -.394E+02 -.220E+02 0.113E+02 0.421E+02 0.235E+02 0.267E+00 -.262E+01 -.151E+01 0.705E-04 -.328E-05 0.344E-04
0.184E+02 -.174E+02 -.334E+02 -.209E+02 0.190E+02 0.338E+02 0.254E+01 -.160E+01 -.436E+00 0.177E-04 -.181E-04 0.658E-04
-.179E+02 0.317E+01 -.456E+02 0.195E+02 -.293E+01 0.481E+02 -.168E+01 -.238E+00 -.248E+01 -.202E-04 0.370E-05 0.688E-04
0.128E+01 0.458E+02 -.164E+02 -.203E+01 -.487E+02 0.160E+02 0.743E+00 0.293E+01 0.384E+00 -.130E-04 0.154E-04 0.712E-04
0.192E+02 0.774E+02 0.454E+02 -.217E+02 -.835E+02 -.482E+02 0.267E+01 0.606E+01 0.270E+01 0.556E-04 0.154E-03 0.419E-04
0.285E+01 -.282E+02 0.995E+01 -.622E+01 0.323E+02 -.923E+01 0.414E+01 -.436E+01 -.772E+00 -.525E-04 -.189E-04 -.535E-05
-----------------------------------------------------------------------------------------------
0.188E+02 0.295E+00 0.157E+02 -.444E-13 0.853E-13 0.711E-13 -.189E+02 -.280E+00 -.157E+02 0.498E-03 0.667E-04 0.107E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64692 5.33446 6.21762 0.107960 0.119780 -0.057989
10.88874 6.08352 6.62667 0.069555 0.062857 0.145082
8.60872 5.57342 5.03018 2.539678 -1.607270 -0.174119
5.67679 6.71300 6.46498 -0.542440 -0.119604 0.610639
2.91916 5.46101 5.92922 -0.088010 0.015308 -0.005048
5.32193 3.71220 6.27843 0.055745 -0.095191 0.040717
10.29584 5.87456 4.99084 -0.289539 -0.363764 -0.102809
12.43600 6.81834 6.95287 -0.064345 -0.036029 -0.032179
9.92113 5.47706 7.95255 0.100707 0.003241 -0.141607
6.77176 6.94887 5.22661 -2.992213 2.205121 -0.011485
4.79965 7.90810 6.62097 0.040886 0.003515 -0.053457
6.56584 6.48339 7.63454 -0.041283 0.035177 -0.101893
2.55549 6.90779 5.89710 0.016085 -0.006817 -0.005920
2.15184 4.77372 7.01123 0.021941 0.009661 -0.015018
2.55409 4.82955 4.62447 0.011683 -0.000981 0.008040
6.25547 3.46604 5.13788 -0.037112 -0.007750 -0.005087
4.18181 2.75101 6.18257 0.002976 0.020770 0.005890
6.06610 3.49961 7.55516 -0.014827 0.005669 -0.021552
6.42590 7.20754 4.35666 -0.041655 0.098319 -0.072498
10.66939 7.11007 4.23366 0.028711 0.027728 0.006315
10.91324 4.67923 4.33715 0.153589 0.027961 -0.033137
13.10699 7.09069 5.64376 0.003756 0.007932 0.013929
13.31253 5.91168 7.75722 0.011513 0.011167 0.000642
12.30419 8.10834 7.69989 0.010718 -0.000276 0.007471
8.67083 6.26372 8.17274 0.051165 -0.012977 0.033212
10.77029 5.60767 9.18060 -0.010358 -0.002514 0.009654
9.55669 4.03901 7.77235 -0.013682 0.006749 0.034204
8.23119 4.71471 4.64207 0.147520 -0.111246 -0.028511
7.88800 6.28728 5.14706 0.761277 -0.296536 -0.053488
-----------------------------------------------------------------------------------
total drift: -0.012845 0.014582 0.002793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -133.6525161740 eV
energy without entropy= -133.6661597401 energy(sigma->0) = -133.65706403
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.968 2.195 0.006 3.169
2 0.969 2.197 0.006 3.173
3 0.970 2.262 0.012 3.245
4 0.683 0.973 0.257 1.913
5 0.693 0.987 0.166 1.846
6 0.693 0.991 0.164 1.848
7 0.679 0.984 0.242 1.904
8 0.690 0.991 0.170 1.851
9 0.690 0.985 0.170 1.845
10 1.251 2.981 0.011 4.244
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.149 0.001 0.000 0.150
19 0.153 0.006 0.000 0.159
20 0.152 0.001 0.000 0.152
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 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.166
29 0.154 0.007 0.000 0.162
--------------------------------------------------
tot 11.16 15.58 1.20 27.94
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. 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): 36.209
User time (sec): 35.193
System time (sec): 1.016
Elapsed time (sec): 36.555
Maximum memory used (kb): 1197908.
Average memory used (kb): N/A
Minor page faults: 164472
Major page faults: 0
Voluntary context switches: 1277