./iterations/neb0_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 21:59:14
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 0.257 0.484 0.523- 4 1.74 5 1.75 6 1.76
2 0.776 0.470 0.548- 8 1.74 7 1.75 9 1.75
3 0.624 0.428 0.415- 28 1.02 29 1.02 7 1.72
4 0.325 0.599 0.543- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.141 0.495 0.499- 14 1.49 13 1.49 15 1.49 1 1.75
6 0.301 0.349 0.528- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.736 0.453 0.412- 20 1.49 21 1.50 3 1.72 2 1.75
8 0.879 0.531 0.575- 23 1.49 24 1.50 22 1.50 2 1.74
9 0.711 0.419 0.658- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.398 0.618 0.440- 19 0.97 4 1.67
11 0.267 0.698 0.557- 4 1.49
12 0.384 0.580 0.641- 4 1.49
13 0.117 0.615 0.496- 5 1.49
14 0.091 0.437 0.589- 5 1.49
15 0.117 0.442 0.390- 5 1.49
16 0.364 0.328 0.433- 6 1.49
17 0.226 0.269 0.520- 6 1.49
18 0.351 0.331 0.634- 6 1.49
19 0.375 0.640 0.368- 10 0.97
20 0.761 0.556 0.348- 7 1.49
21 0.777 0.353 0.357- 7 1.50
22 0.924 0.554 0.466- 8 1.50
23 0.937 0.456 0.642- 8 1.49
24 0.870 0.639 0.637- 8 1.50
25 0.628 0.485 0.677- 9 1.49
26 0.768 0.430 0.761- 9 1.50
27 0.687 0.300 0.643- 9 1.49
28 0.598 0.356 0.382- 3 1.02
29 0.576 0.487 0.425- 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)
0.256509770 0.484097320 0.523076620
0.775551300 0.470152260 0.547761650
0.623710000 0.427517710 0.414716810
0.325315970 0.598982250 0.542964630
0.141480110 0.494663470 0.498785150
0.301446460 0.349043080 0.527886480
0.736208160 0.452825420 0.411544290
0.878656770 0.531252160 0.575173760
0.711183770 0.419484880 0.658377780
0.398343050 0.618334270 0.440261450
0.266579450 0.698376700 0.556749750
0.384221530 0.579807220 0.640866760
0.117043780 0.615141600 0.496140080
0.090500480 0.437389890 0.588770880
0.116869000 0.442014850 0.390156110
0.363701870 0.328266960 0.432927470
0.225538850 0.268813940 0.520109910
0.351022520 0.331154020 0.634269520
0.375048990 0.640078370 0.368015480
0.761085510 0.555567710 0.348350800
0.777095320 0.353127220 0.357009770
0.923596010 0.553905320 0.466019100
0.936800930 0.455793390 0.642059350
0.870056110 0.638816170 0.637136530
0.627882980 0.485071680 0.676511220
0.767816710 0.430414460 0.760565750
0.686985820 0.299753130 0.643289570
0.598282050 0.356042720 0.382384010
0.575900690 0.487080200 0.424539910
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)
0.25650977 0.48409732 0.52307662
0.77555130 0.47015226 0.54776165
0.62371000 0.42751771 0.41471681
0.32531597 0.59898225 0.54296463
0.14148011 0.49466347 0.49878515
0.30144646 0.34904308 0.52788648
0.73620816 0.45282542 0.41154429
0.87865677 0.53125216 0.57517376
0.71118377 0.41948488 0.65837778
0.39834305 0.61833427 0.44026145
0.26657945 0.69837670 0.55674975
0.38422153 0.57980722 0.64086676
0.11704378 0.61514160 0.49614008
0.09050048 0.43738989 0.58877088
0.11686900 0.44201485 0.39015611
0.36370187 0.32826696 0.43292747
0.22553885 0.26881394 0.52010991
0.35102252 0.33115402 0.63426952
0.37504899 0.64007837 0.36801548
0.76108551 0.55556771 0.34835080
0.77709532 0.35312722 0.35700977
0.92359601 0.55390532 0.46601910
0.93680093 0.45579339 0.64205935
0.87005611 0.63881617 0.63713653
0.62788298 0.48507168 0.67651122
0.76781671 0.43041446 0.76056575
0.68698582 0.29975313 0.64328957
0.59828205 0.35604272 0.38238401
0.57590069 0.48708020 0.42453991
position of ions in cartesian coordinates (Angst):
3.84764655 5.80916784 6.27691944
11.63326950 5.64182712 6.57313980
9.35565000 5.13021252 4.97660172
4.87973955 7.18778700 6.51557556
2.12220165 5.93596164 5.98542180
4.52169690 4.18851696 6.33463776
11.04312240 5.43390504 4.93853148
13.17985155 6.37502592 6.90208512
10.66775655 5.03381856 7.90053336
5.97514575 7.42001124 5.28313740
3.99869175 8.38052040 6.68099700
5.76332295 6.95768664 7.69040112
1.75565670 7.38169920 5.95368096
1.35750720 5.24867868 7.06525056
1.75303500 5.30417820 4.68187332
5.45552805 3.93920352 5.19512964
3.38308275 3.22576728 6.24131892
5.26533780 3.97384824 7.61123424
5.62573485 7.68094044 4.41618576
11.41628265 6.66681252 4.18020960
11.65642980 4.23752664 4.28411724
13.85394015 6.64686384 5.59222920
14.05201395 5.46952068 7.70471220
13.05084165 7.66579404 7.64563836
9.41824470 5.82086016 8.11813464
11.51725065 5.16497352 9.12678900
10.30478730 3.59703756 7.71947484
8.97423075 4.27251264 4.58860812
8.63851035 5.84496240 5.09447892
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2430
Maximum index for augmentation-charges 4336 (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) : 0.4042161E+03 (-0.1592243E+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 = 1693.86518805
-Hartree energ DENC = -3207.17310160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54451924
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01398974
eigenvalues EBANDS = -342.67194474
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.21605275 eV
energy without entropy = 404.23004249 energy(sigma->0) = 404.22071600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) :-0.4167743E+03 (-0.3985915E+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 = 1693.86518805
-Hartree energ DENC = -3207.17310160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54451924
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01111144
eigenvalues EBANDS = -759.47129915
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.55820048 eV
energy without entropy = -12.56931192 energy(sigma->0) = -12.56190430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1262283E+03 (-0.1254515E+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 = 1693.86518805
-Hartree energ DENC = -3207.17310160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54451924
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01507724
eigenvalues EBANDS = -885.70352622
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.78646175 eV
energy without entropy = -138.80153899 energy(sigma->0) = -138.79148750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1012059E+02 (-0.1009319E+02)
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 = 1693.86518805
-Hartree energ DENC = -3207.17310160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54451924
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01796403
eigenvalues EBANDS = -895.82699956
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.90704830 eV
energy without entropy = -148.92501233 energy(sigma->0) = -148.91303631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2970458E+00 (-0.2969122E+00)
number of electron 64.0000016 magnetization
augmentation part 1.0297698 magnetization
Broyden mixing:
rms(total) = 0.24799E+01 rms(broyden)= 0.24787E+01
rms(prec ) = 0.27941E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3207.17310160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.54451924
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01830465
eigenvalues EBANDS = -896.12438602
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.20409414 eV
energy without entropy = -149.22239879 energy(sigma->0) = -149.21019569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1246009E+02 (-0.3726867E+01)
number of electron 64.0000016 magnetization
augmentation part 0.5873572 magnetization
Broyden mixing:
rms(total) = 0.13115E+01 rms(broyden)= 0.13112E+01
rms(prec ) = 0.14037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2711
1.2711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3321.09792209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.39806363
PAW double counting = 3168.82513677 -3070.12770615
entropy T*S EENTRO = 0.02530538
eigenvalues EBANDS = -776.27806469
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.74400766 eV
energy without entropy = -136.76931304 energy(sigma->0) = -136.75244279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1436042E+01 (-0.5022702E+00)
number of electron 64.0000016 magnetization
augmentation part 0.4601573 magnetization
Broyden mixing:
rms(total) = 0.60183E+00 rms(broyden)= 0.60161E+00
rms(prec ) = 0.66398E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3245
1.3245 1.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3365.84024768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.17730197
PAW double counting = 5327.80727416 -5229.59725269
entropy T*S EENTRO = 0.02301615
eigenvalues EBANDS = -733.38923707
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.30796567 eV
energy without entropy = -135.33098183 energy(sigma->0) = -135.31563772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6258779E+00 (-0.9090683E-01)
number of electron 64.0000016 magnetization
augmentation part 0.4918217 magnetization
Broyden mixing:
rms(total) = 0.21129E+00 rms(broyden)= 0.21127E+00
rms(prec ) = 0.25166E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4904
2.2332 1.1190 1.1190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3385.83748374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.98242009
PAW double counting = 6200.34015098 -6102.32033614
entropy T*S EENTRO = 0.01978041
eigenvalues EBANDS = -714.37779889
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.68208781 eV
energy without entropy = -134.70186821 energy(sigma->0) = -134.68868128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1577542E+00 (-0.3023358E-01)
number of electron 64.0000016 magnetization
augmentation part 0.4977462 magnetization
Broyden mixing:
rms(total) = 0.59609E-01 rms(broyden)= 0.59560E-01
rms(prec ) = 0.94480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
2.2097 1.1585 1.1585 0.9838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3407.66492270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.50944211
PAW double counting = 6668.97221114 -6571.09123422
entropy T*S EENTRO = 0.01727382
eigenvalues EBANDS = -693.77828322
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.52433359 eV
energy without entropy = -134.54160741 energy(sigma->0) = -134.53009153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1919300E-01 (-0.5045601E-02)
number of electron 64.0000016 magnetization
augmentation part 0.4916804 magnetization
Broyden mixing:
rms(total) = 0.39459E-01 rms(broyden)= 0.39444E-01
rms(prec ) = 0.66880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.0359 2.0359 0.9604 1.1776 1.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3414.83442349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.78506211
PAW double counting = 6663.77386705 -6565.88449190
entropy T*S EENTRO = 0.01561440
eigenvalues EBANDS = -686.87194824
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50514059 eV
energy without entropy = -134.52075499 energy(sigma->0) = -134.51034539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.8251415E-02 (-0.9565476E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4908846 magnetization
Broyden mixing:
rms(total) = 0.18149E-01 rms(broyden)= 0.18145E-01
rms(prec ) = 0.42277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
2.4319 2.4319 1.0290 1.0290 1.1294 1.1294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3420.31315515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.93581168
PAW double counting = 6626.63138516 -6528.70882304
entropy T*S EENTRO = 0.01606149
eigenvalues EBANDS = -681.56934880
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49688917 eV
energy without entropy = -134.51295067 energy(sigma->0) = -134.50224301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.3906884E-02 (-0.7004224E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4908812 magnetization
Broyden mixing:
rms(total) = 0.12314E-01 rms(broyden)= 0.12312E-01
rms(prec ) = 0.27624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
2.9973 2.5056 0.9182 1.1787 1.1787 1.1933 1.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3426.34456924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.12811177
PAW double counting = 6613.61281506 -6515.67522564
entropy T*S EENTRO = 0.01629301
eigenvalues EBANDS = -675.74158673
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49298229 eV
energy without entropy = -134.50927530 energy(sigma->0) = -134.49841329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) :-0.3162237E-02 (-0.2945103E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4910053 magnetization
Broyden mixing:
rms(total) = 0.84960E-02 rms(broyden)= 0.84947E-02
rms(prec ) = 0.17281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7964
4.2231 2.3801 2.3801 1.1291 1.1291 0.9511 1.0890 1.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3430.01057831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18117738
PAW double counting = 6590.40600678 -6492.45516562
entropy T*S EENTRO = 0.01577314
eigenvalues EBANDS = -672.14453739
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.49614453 eV
energy without entropy = -134.51191767 energy(sigma->0) = -134.50140224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7676532E-02 (-0.2776473E-03)
number of electron 64.0000016 magnetization
augmentation part 0.4915204 magnetization
Broyden mixing:
rms(total) = 0.52120E-02 rms(broyden)= 0.52105E-02
rms(prec ) = 0.84992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8492
4.9161 2.6940 2.2737 1.1549 1.1549 1.2499 1.2499 0.9745 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3433.26774148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.22517231
PAW double counting = 6592.07382123 -6494.12097809
entropy T*S EENTRO = 0.01548142
eigenvalues EBANDS = -668.94075594
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50382106 eV
energy without entropy = -134.51930249 energy(sigma->0) = -134.50898154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5856087E-02 (-0.8507189E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4921789 magnetization
Broyden mixing:
rms(total) = 0.40478E-02 rms(broyden)= 0.40467E-02
rms(prec ) = 0.59525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9024
5.8012 2.7433 2.2350 1.9759 1.1295 1.1295 1.0833 1.0833 0.9474 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3433.73127161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20975765
PAW double counting = 6591.53490032 -6493.58329940
entropy T*S EENTRO = 0.01594122
eigenvalues EBANDS = -668.46688482
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.50967715 eV
energy without entropy = -134.52561837 energy(sigma->0) = -134.51499089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3781502E-02 (-0.4331349E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4916781 magnetization
Broyden mixing:
rms(total) = 0.29351E-02 rms(broyden)= 0.29342E-02
rms(prec ) = 0.41739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
6.7508 3.0749 2.2121 2.2121 1.2889 1.2889 1.1181 1.1181 0.9453 0.9266
0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.05807826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20753084
PAW double counting = 6597.84787453 -6499.89823036
entropy T*S EENTRO = 0.01602566
eigenvalues EBANDS = -668.13976054
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51345865 eV
energy without entropy = -134.52948430 energy(sigma->0) = -134.51880053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1836491E-02 (-0.2681004E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4916262 magnetization
Broyden mixing:
rms(total) = 0.13034E-02 rms(broyden)= 0.13026E-02
rms(prec ) = 0.22266E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0119
7.1467 3.5203 2.4170 2.3072 1.1012 1.1012 1.2480 1.2480 1.2704 0.9165
0.9165 0.9501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.05054105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20019981
PAW double counting = 6599.95871198 -6502.00865673
entropy T*S EENTRO = 0.01570781
eigenvalues EBANDS = -668.14189644
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51529514 eV
energy without entropy = -134.53100295 energy(sigma->0) = -134.52053108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1305752E-02 (-0.1332127E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4915091 magnetization
Broyden mixing:
rms(total) = 0.17976E-02 rms(broyden)= 0.17971E-02
rms(prec ) = 0.22231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9948
7.6146 3.6000 2.3379 2.3379 1.6832 1.1862 1.1416 1.1416 0.9172 0.9709
0.9709 1.0155 1.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.14646578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20114982
PAW double counting = 6600.46336966 -6502.51378130
entropy T*S EENTRO = 0.01576343
eigenvalues EBANDS = -668.04781621
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51660089 eV
energy without entropy = -134.53236432 energy(sigma->0) = -134.52185537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.4078009E-03 (-0.1539846E-05)
number of electron 64.0000016 magnetization
augmentation part 0.4914684 magnetization
Broyden mixing:
rms(total) = 0.10337E-02 rms(broyden)= 0.10337E-02
rms(prec ) = 0.13879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1306
8.3036 4.4262 2.6454 2.6454 2.0182 1.1127 1.1127 1.2961 1.1349 1.1349
1.0920 0.9179 0.9942 0.9942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.15082308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20041278
PAW double counting = 6599.17368565 -6501.22393844
entropy T*S EENTRO = 0.01580430
eigenvalues EBANDS = -668.04332940
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51700869 eV
energy without entropy = -134.53281300 energy(sigma->0) = -134.52227679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.5397306E-03 (-0.1029063E-04)
number of electron 64.0000016 magnetization
augmentation part 0.4916436 magnetization
Broyden mixing:
rms(total) = 0.10501E-02 rms(broyden)= 0.10496E-02
rms(prec ) = 0.12184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0585
8.3955 4.7040 2.8381 2.4330 1.9473 1.3317 1.3317 1.0876 1.0876 1.0898
1.0898 0.9813 0.9813 0.9171 0.6617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.12692010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19866242
PAW double counting = 6597.35043895 -6499.40038988
entropy T*S EENTRO = 0.01592578
eigenvalues EBANDS = -668.06644507
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51754842 eV
energy without entropy = -134.53347421 energy(sigma->0) = -134.52285702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.2806662E-04 (-0.1078271E-05)
number of electron 64.0000016 magnetization
augmentation part 0.4916141 magnetization
Broyden mixing:
rms(total) = 0.76693E-03 rms(broyden)= 0.76676E-03
rms(prec ) = 0.88576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0313
8.4045 4.7989 2.8440 2.5510 1.8862 1.2415 1.2415 1.3865 1.3865 1.1291
1.1291 0.9696 0.9696 0.9128 0.8252 0.8252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.14135822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19939570
PAW double counting = 6597.85976470 -6499.90974982
entropy T*S EENTRO = 0.01588742
eigenvalues EBANDS = -668.05269575
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51757649 eV
energy without entropy = -134.53346391 energy(sigma->0) = -134.52287230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.6965722E-04 (-0.2448668E-05)
number of electron 64.0000016 magnetization
augmentation part 0.4915215 magnetization
Broyden mixing:
rms(total) = 0.42446E-03 rms(broyden)= 0.42409E-03
rms(prec ) = 0.50869E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0850
8.5393 5.6096 2.7577 2.7577 2.1649 2.1649 1.1537 1.1537 1.1732 1.1732
1.0033 1.0033 1.1250 0.9380 0.9380 0.8950 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.14436662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19932802
PAW double counting = 6597.91301184 -6499.96277067
entropy T*S EENTRO = 0.01581064
eigenvalues EBANDS = -668.04983884
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51764615 eV
energy without entropy = -134.53345679 energy(sigma->0) = -134.52291636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3157306E-04 (-0.3835000E-06)
number of electron 64.0000016 magnetization
augmentation part 0.4915485 magnetization
Broyden mixing:
rms(total) = 0.30121E-03 rms(broyden)= 0.30110E-03
rms(prec ) = 0.34240E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0878
8.9124 5.9781 3.2778 2.6256 2.2331 2.1271 1.0515 1.0515 1.2240 1.2240
1.0847 1.0847 0.9705 0.9705 1.0094 0.8972 0.8972 0.9612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.13918334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19911185
PAW double counting = 6597.96503859 -6500.01487074
entropy T*S EENTRO = 0.01582117
eigenvalues EBANDS = -668.05477474
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51767772 eV
energy without entropy = -134.53349889 energy(sigma->0) = -134.52295144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1187535E-04 (-0.1343556E-06)
number of electron 64.0000016 magnetization
augmentation part 0.4915615 magnetization
Broyden mixing:
rms(total) = 0.21822E-03 rms(broyden)= 0.21820E-03
rms(prec ) = 0.24667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0605
8.9200 6.1534 3.4100 2.5543 2.1701 1.8207 1.1603 1.1603 1.3369 1.3369
1.1949 1.1949 1.0861 1.0861 0.9801 0.9801 0.9177 0.8437 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.14232797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19926639
PAW double counting = 6598.03448407 -6500.08435017
entropy T*S EENTRO = 0.01581995
eigenvalues EBANDS = -668.05176135
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51768960 eV
energy without entropy = -134.53350954 energy(sigma->0) = -134.52296291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.5042505E-05 (-0.4835923E-07)
number of electron 64.0000016 magnetization
augmentation part 0.4915615 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1693.86518805
-Hartree energ DENC = -3434.14717175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19944035
PAW double counting = 6598.08313706 -6500.13305043
entropy T*S EENTRO = 0.01583037
eigenvalues EBANDS = -668.04705972
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.51769464 eV
energy without entropy = -134.53352501 energy(sigma->0) = -134.52297143
--------------------------------------------------------------------------------------------------------
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 -72.3514 2 -71.9356 3 -72.2142 4 -93.2463 5 -92.9151
6 -93.0161 7 -92.7556 8 -92.6803 9 -92.6152 10 -80.0992
11 -40.1207 12 -40.0511 13 -40.1589 14 -40.0132 15 -40.0245
16 -40.1324 17 -40.2723 18 -40.1596 19 -44.4425 20 -39.6740
21 -39.6935 22 -39.9620 23 -39.8305 24 -39.8110 25 -39.7240
26 -39.7911 27 -39.7733 28 -42.9145 29 -42.7931
E-fermi : -5.0796 XC(G=0): -1.8707 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4682 2.00000
2 -20.3787 2.00000
3 -20.1129 2.00000
4 -19.6034 2.00000
5 -13.4994 2.00000
6 -12.9948 2.00000
7 -12.7708 2.00000
8 -12.6930 2.00000
9 -12.1473 2.00000
10 -11.3883 2.00000
11 -11.2234 2.00000
12 -10.7196 2.00000
13 -9.3956 2.00000
14 -9.2842 2.00000
15 -9.0576 2.00000
16 -8.8898 2.00000
17 -8.6909 2.00000
18 -8.4286 2.00000
19 -8.1562 2.00000
20 -8.0387 2.00000
21 -7.7930 2.00000
22 -7.6428 2.00000
23 -7.4152 2.00000
24 -7.3053 2.00000
25 -7.2637 2.00000
26 -7.2055 2.00000
27 -7.1282 2.00000
28 -6.9767 2.00000
29 -6.8351 2.00000
30 -5.7898 2.00001
31 -5.4861 2.01438
32 -5.2419 1.98601
33 -0.5782 -0.00000
34 -0.3033 -0.00000
35 -0.0474 -0.00000
36 0.0508 -0.00000
37 0.1502 -0.00000
38 0.4357 0.00000
39 0.5079 0.00000
40 0.6752 0.00000
41 0.7063 0.00000
42 0.7962 0.00000
43 0.8719 0.00000
44 0.9322 0.00000
45 1.0515 0.00000
46 1.1490 0.00000
47 1.1979 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4681 2.00000
2 -20.3787 2.00000
3 -20.1128 2.00000
4 -19.6034 2.00000
5 -13.4994 2.00000
6 -12.9948 2.00000
7 -12.7708 2.00000
8 -12.6929 2.00000
9 -12.1472 2.00000
10 -11.3881 2.00000
11 -11.2232 2.00000
12 -10.7195 2.00000
13 -9.3955 2.00000
14 -9.2841 2.00000
15 -9.0576 2.00000
16 -8.8897 2.00000
17 -8.6908 2.00000
18 -8.4285 2.00000
19 -8.1561 2.00000
20 -8.0387 2.00000
21 -7.7931 2.00000
22 -7.6428 2.00000
23 -7.4150 2.00000
24 -7.3052 2.00000
25 -7.2637 2.00000
26 -7.2053 2.00000
27 -7.1281 2.00000
28 -6.9765 2.00000
29 -6.8351 2.00000
30 -5.7896 2.00001
31 -5.4858 2.01445
32 -5.2418 1.98556
33 -0.5831 -0.00000
34 -0.2216 -0.00000
35 -0.0395 -0.00000
36 0.0850 -0.00000
37 0.1286 -0.00000
38 0.4490 0.00000
39 0.4890 0.00000
40 0.6761 0.00000
41 0.7504 0.00000
42 0.7976 0.00000
43 0.8940 0.00000
44 0.9218 0.00000
45 0.9755 0.00000
46 1.0217 0.00000
47 1.1186 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4681 2.00000
2 -20.3787 2.00000
3 -20.1128 2.00000
4 -19.6034 2.00000
5 -13.4993 2.00000
6 -12.9948 2.00000
7 -12.7708 2.00000
8 -12.6929 2.00000
9 -12.1472 2.00000
10 -11.3882 2.00000
11 -11.2233 2.00000
12 -10.7195 2.00000
13 -9.3955 2.00000
14 -9.2841 2.00000
15 -9.0576 2.00000
16 -8.8896 2.00000
17 -8.6908 2.00000
18 -8.4286 2.00000
19 -8.1561 2.00000
20 -8.0386 2.00000
21 -7.7929 2.00000
22 -7.6428 2.00000
23 -7.4150 2.00000
24 -7.3053 2.00000
25 -7.2637 2.00000
26 -7.2055 2.00000
27 -7.1282 2.00000
28 -6.9766 2.00000
29 -6.8350 2.00000
30 -5.7893 2.00001
31 -5.4855 2.01452
32 -5.2417 1.98549
33 -0.5852 -0.00000
34 -0.2861 -0.00000
35 0.0058 -0.00000
36 0.0953 -0.00000
37 0.1736 -0.00000
38 0.3709 0.00000
39 0.5394 0.00000
40 0.5972 0.00000
41 0.7121 0.00000
42 0.7346 0.00000
43 0.8786 0.00000
44 0.9882 0.00000
45 1.0261 0.00000
46 1.1539 0.00000
47 1.1740 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4680 2.00000
2 -20.3787 2.00000
3 -20.1128 2.00000
4 -19.6034 2.00000
5 -13.4992 2.00000
6 -12.9947 2.00000
7 -12.7706 2.00000
8 -12.6929 2.00000
9 -12.1472 2.00000
10 -11.3880 2.00000
11 -11.2231 2.00000
12 -10.7193 2.00000
13 -9.3954 2.00000
14 -9.2840 2.00000
15 -9.0575 2.00000
16 -8.8896 2.00000
17 -8.6907 2.00000
18 -8.4285 2.00000
19 -8.1559 2.00000
20 -8.0386 2.00000
21 -7.7931 2.00000
22 -7.6428 2.00000
23 -7.4149 2.00000
24 -7.3052 2.00000
25 -7.2637 2.00000
26 -7.2055 2.00000
27 -7.1281 2.00000
28 -6.9765 2.00000
29 -6.8350 2.00000
30 -5.7894 2.00001
31 -5.4854 2.01454
32 -5.2415 1.98502
33 -0.5893 -0.00000
34 -0.2177 -0.00000
35 0.0027 -0.00000
36 0.1136 -0.00000
37 0.2159 -0.00000
38 0.4198 0.00000
39 0.4981 0.00000
40 0.6100 0.00000
41 0.6960 0.00000
42 0.8305 0.00000
43 0.8562 0.00000
44 0.9447 0.00000
45 1.0123 0.00000
46 1.0198 0.00000
47 1.0775 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
13.790 16.556 -0.000 -0.000 -0.000 0.001 0.000 -0.000
16.556 19.879 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.140 -0.002 -0.001 -9.860 -0.004 -0.001
-0.000 -0.000 -0.002 -7.091 -0.008 -0.004 -9.783 -0.013
-0.000 -0.000 -0.001 -0.008 -7.140 -0.001 -0.013 -9.860
0.001 0.001 -9.860 -0.004 -0.001 -12.959 -0.006 -0.002
0.000 0.000 -0.004 -9.783 -0.013 -0.006 -12.840 -0.021
-0.000 -0.000 -0.001 -0.013 -9.860 -0.002 -0.021 -12.958
total augmentation occupancy for first ion, spin component: 1
7.518 -3.440 -0.020 -0.004 0.016 0.004 -0.001 -0.006
-3.440 1.652 0.029 0.007 -0.010 -0.004 0.000 0.004
-0.020 0.029 2.360 0.014 0.023 -0.432 -0.008 -0.006
-0.004 0.007 0.014 2.059 0.054 -0.008 -0.243 -0.033
0.016 -0.010 0.023 0.054 2.353 -0.006 -0.033 -0.431
0.004 -0.004 -0.432 -0.008 -0.006 0.087 0.002 0.002
-0.001 0.000 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.431 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2161.83875 -227.47351 -240.50190 216.58750 -66.57635 10.61786
Hartree 2503.44431 482.30911 448.38859 121.26352 -51.08839 3.20261
E(xc) -230.18189 -230.88590 -230.80652 0.20328 -0.02068 0.11666
Local -5305.13601 -909.16754 -861.59377 -334.23438 118.14815 -8.69188
n-local 108.77403 106.81495 104.45790 1.33324 0.62882 0.28125
augment -20.33812 -20.09017 -20.91408 0.07640 0.22284 -0.27042
Kinetic 773.08175 789.70986 792.29322 -5.03127 -1.35577 -5.28699
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0478901 -3.3139198 -3.2072689 0.1982963 -0.0413768 -0.0309150
in kB -2.2607687 -2.4580959 -2.3789877 0.1470861 -0.0306912 -0.0229312
external PRESSURE = -2.3659508 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
-----------------------------------------------------------------------------------------------
0.392E+02 0.218E+02 -.175E+02 -.392E+02 -.204E+02 0.179E+02 0.283E-01 -.141E+01 -.409E+00 0.502E-04 0.129E-03 -.103E-04
-.363E+02 -.840E+01 -.269E+02 0.354E+02 0.890E+01 0.257E+02 0.799E+00 -.493E+00 0.117E+01 0.121E-04 0.112E-03 -.197E-03
0.555E+02 0.359E+02 0.604E+02 -.489E+02 -.362E+02 -.538E+02 -.678E+01 0.313E+00 -.663E+01 -.149E-03 0.125E-04 -.716E-04
0.134E+02 -.927E+02 -.990E+02 -.139E+02 0.938E+02 0.101E+03 0.543E+00 -.114E+01 -.223E+01 -.398E-03 -.241E-03 0.755E-04
0.102E+03 -.551E+01 0.224E+02 -.104E+03 0.585E+01 -.226E+02 0.247E+01 -.333E+00 0.191E+00 0.363E-03 0.403E-04 0.388E-04
-.238E+02 0.135E+03 -.127E+02 0.244E+02 -.137E+03 0.129E+02 -.565E+00 0.203E+01 -.159E+00 -.103E-03 0.247E-03 0.319E-04
-.563E+02 0.129E+01 0.119E+03 0.562E+02 -.164E+01 -.122E+03 0.120E+00 0.355E+00 0.218E+01 0.495E-03 0.174E-03 0.715E-03
-.891E+02 -.598E+02 -.350E+02 0.910E+02 0.603E+02 0.353E+02 -.190E+01 -.511E+00 -.314E+00 -.738E-03 -.322E-03 -.156E-03
0.420E+02 0.480E+02 -.123E+03 -.426E+02 -.487E+02 0.126E+03 0.608E+00 0.662E+00 -.235E+01 0.375E-03 0.328E-03 -.542E-03
-.108E+03 -.953E+02 0.788E+02 0.143E+03 0.892E+02 -.658E+02 -.351E+02 0.612E+01 -.130E+02 -.337E-03 0.114E-03 -.433E-03
0.200E+02 -.459E+02 -.138E+02 -.218E+02 0.484E+02 0.141E+02 0.183E+01 -.250E+01 -.363E+00 -.292E-04 -.103E-04 0.801E-05
-.199E+02 -.714E+01 -.458E+02 0.218E+02 0.667E+01 0.483E+02 -.189E+01 0.472E+00 -.251E+01 -.194E-04 0.125E-05 0.209E-04
0.186E+02 -.379E+02 0.430E+01 -.194E+02 0.409E+02 -.437E+01 0.789E+00 -.299E+01 0.652E-01 0.366E-04 0.179E-04 -.468E-05
0.195E+02 0.178E+02 -.266E+02 -.211E+02 -.192E+02 0.288E+02 0.161E+01 0.142E+01 -.224E+01 0.259E-04 -.859E-05 0.203E-04
0.167E+02 0.154E+02 0.380E+02 -.175E+02 -.166E+02 -.407E+02 0.781E+00 0.129E+01 0.267E+01 0.101E-04 0.246E-05 -.396E-05
-.170E+02 0.265E+02 0.283E+02 0.189E+02 -.270E+02 -.307E+02 -.191E+01 0.512E+00 0.234E+01 0.480E-05 -.876E-05 -.408E-05
0.211E+02 0.409E+02 0.687E+00 -.234E+02 -.429E+02 -.864E+00 0.232E+01 0.202E+01 0.186E+00 0.151E-05 0.249E-05 0.121E-04
-.152E+02 0.229E+02 -.360E+02 0.167E+02 -.234E+02 0.386E+02 -.153E+01 0.450E+00 -.264E+01 0.426E-05 -.213E-04 0.219E-04
0.239E+02 -.379E+02 0.959E+02 -.267E+02 0.401E+02 -.103E+03 0.274E+01 -.223E+01 0.749E+01 -.840E-04 0.473E-04 -.138E-03
-.116E+02 -.339E+02 0.357E+02 0.123E+02 0.365E+02 -.373E+02 -.759E+00 -.252E+01 0.158E+01 0.258E-04 0.134E-04 0.197E-04
-.208E+02 0.355E+02 0.312E+02 0.220E+02 -.379E+02 -.326E+02 -.128E+01 0.244E+01 0.135E+01 0.382E-04 0.110E-04 0.571E-05
-.198E+02 -.157E+02 0.285E+02 0.211E+02 0.163E+02 -.311E+02 -.136E+01 -.577E+00 0.263E+01 -.283E-04 -.733E-05 -.327E-04
-.230E+02 0.176E+02 -.266E+02 0.247E+02 -.195E+02 0.283E+02 -.181E+01 0.187E+01 -.165E+01 -.809E-05 -.252E-04 0.202E-04
-.494E+01 -.400E+02 -.227E+02 0.468E+01 0.426E+02 0.242E+02 0.257E+00 -.263E+01 -.151E+01 -.289E-04 -.793E-06 0.252E-04
0.272E+02 -.156E+02 -.262E+02 -.298E+02 0.172E+02 0.266E+02 0.257E+01 -.161E+01 -.444E+00 -.158E-04 0.372E-04 0.357E-05
-.128E+02 0.368E+01 -.446E+02 0.145E+02 -.344E+01 0.471E+02 -.169E+01 -.239E+00 -.250E+01 0.188E-04 0.207E-04 0.217E-04
0.869E+01 0.442E+02 -.136E+02 -.944E+01 -.472E+02 0.132E+02 0.755E+00 0.295E+01 0.370E+00 -.170E-04 0.690E-05 -.266E-05
0.317E+02 0.711E+02 0.386E+02 -.344E+02 -.772E+02 -.413E+02 0.272E+01 0.615E+01 0.273E+01 -.878E-04 -.152E-03 -.822E-04
0.496E+02 -.469E+02 0.269E+01 -.546E+02 0.519E+02 -.182E+01 0.509E+01 -.504E+01 -.873E+00 -.124E-03 0.127E-03 0.198E-04
-----------------------------------------------------------------------------------------------
0.306E+02 -.482E+01 0.149E+02 0.355E-13 -.142E-13 0.187E-13 -.306E+02 0.481E+01 -.149E+02 -.707E-03 0.647E-03 -.617E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.84765 5.80917 6.27692 0.007478 -0.005087 -0.014589
11.63327 5.64183 6.57314 -0.025365 0.009113 -0.010921
9.35565 5.13021 4.97660 -0.164923 0.029398 -0.004406
4.87974 7.18779 6.51558 0.030216 0.007835 0.008429
2.12220 5.93596 5.98542 0.008947 0.008639 -0.015946
4.52170 4.18852 6.33464 0.013439 -0.007101 0.002829
11.04312 5.43391 4.93853 0.055433 0.008223 0.001110
13.17985 6.37503 6.90209 -0.014706 0.012041 -0.010153
10.66776 5.03382 7.90053 0.000450 0.002851 0.003580
5.97515 7.42001 5.28314 0.019650 -0.025535 0.020459
3.99869 8.38052 6.68100 0.005939 -0.011770 0.002713
5.76332 6.95769 7.69040 -0.002023 -0.001445 -0.005120
1.75566 7.38170 5.95368 0.007997 0.004209 -0.005256
1.35751 5.24868 7.06525 0.028523 -0.009231 0.000365
1.75304 5.30418 4.68187 0.004073 0.000941 -0.004730
5.45553 3.93920 5.19513 0.003294 -0.005169 -0.001623
3.38308 3.22577 6.24132 0.005852 0.002634 0.008445
5.26534 3.97385 7.61123 0.004671 -0.000123 -0.001460
5.62573 7.68094 4.41619 0.003543 0.003128 -0.027239
11.41628 6.66681 4.18021 -0.002740 0.003559 -0.000830
11.65643 4.23753 4.28412 -0.015840 0.001232 -0.001302
13.85394 6.64686 5.59223 -0.005979 -0.009551 0.017357
14.05201 5.46952 7.70471 -0.035800 -0.014627 0.025438
13.05084 7.66579 7.64564 -0.008477 0.014003 0.000751
9.41824 5.82086 8.11813 -0.009296 0.002995 -0.004111
11.51725 5.16497 9.12679 0.000532 0.002380 0.002317
10.30479 3.59704 7.71947 0.002113 -0.008272 0.002364
8.97423 4.27251 4.58861 0.001999 0.035253 0.011839
8.63851 5.84496 5.09448 0.080998 -0.050522 -0.000308
-----------------------------------------------------------------------------------
total drift: 0.007790 -0.011753 0.005029
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5176946382 eV
energy without entropy= -134.5335250070 energy(sigma->0) = -134.52297143
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.195 0.006 3.170
2 0.969 2.199 0.006 3.174
3 0.956 2.250 0.013 3.219
4 0.681 0.970 0.263 1.913
5 0.694 0.988 0.167 1.850
6 0.692 0.993 0.164 1.850
7 0.679 0.983 0.241 1.902
8 0.691 0.992 0.170 1.854
9 0.691 0.987 0.169 1.846
10 1.246 2.940 0.011 4.197
11 0.151 0.001 0.000 0.152
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 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.155 0.006 0.000 0.161
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.160 0.004 0.000 0.165
29 0.159 0.004 0.000 0.163
--------------------------------------------------
tot 11.15 15.52 1.21 27.88
total amount of memory used by VASP MPI-rank0 411356. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3189. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 150.622
User time (sec): 149.474
System time (sec): 1.148
Elapsed time (sec): 150.774
Maximum memory used (kb): 1200872.
Average memory used (kb): N/A
Minor page faults: 159183
Major page faults: 0
Voluntary context switches: 2018