./iterations/neb0_image05_iter3_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 21:38:29
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 0.280 0.466 0.521- 4 1.74 5 1.76 6 1.76
2 0.754 0.486 0.550- 8 1.74 9 1.75 7 1.75
3 0.601 0.444 0.417- 28 1.02 29 1.02 7 1.72
4 0.349 0.581 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.165 0.477 0.497- 13 1.49 14 1.49 15 1.50 1 1.76
6 0.325 0.331 0.526- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.714 0.469 0.413- 21 1.50 20 1.50 3 1.72 2 1.75
8 0.857 0.548 0.577- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.689 0.436 0.660- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.422 0.601 0.438- 19 0.97 4 1.67
11 0.290 0.681 0.554- 4 1.49
12 0.408 0.562 0.639- 4 1.49
13 0.141 0.598 0.494- 5 1.49
14 0.114 0.420 0.587- 5 1.49
15 0.141 0.424 0.388- 5 1.50
16 0.387 0.311 0.431- 6 1.49
17 0.249 0.251 0.518- 6 1.49
18 0.375 0.314 0.632- 6 1.49
19 0.399 0.623 0.366- 10 0.97
20 0.739 0.572 0.350- 7 1.50
21 0.755 0.369 0.359- 7 1.50
22 0.901 0.570 0.468- 8 1.50
23 0.915 0.472 0.644- 8 1.50
24 0.848 0.655 0.639- 8 1.50
25 0.606 0.501 0.679- 9 1.49
26 0.746 0.447 0.763- 9 1.50
27 0.665 0.316 0.645- 9 1.49
28 0.576 0.372 0.384- 3 1.02
29 0.554 0.503 0.426- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.280168260 0.466462760 0.520809350
0.753550500 0.486485230 0.549731990
0.601450730 0.444047630 0.416722630
0.348883080 0.581358150 0.541294740
0.165002190 0.477063380 0.496751840
0.325179880 0.331312000 0.525825010
0.714062220 0.469101240 0.413473660
0.856709770 0.547714420 0.576951110
0.689038980 0.435939970 0.660260570
0.421885230 0.600953620 0.438221060
0.290356410 0.680936900 0.554417760
0.408100370 0.562219170 0.638844400
0.140753990 0.597577260 0.494048040
0.113847160 0.419765440 0.586876290
0.140656510 0.424397400 0.388020890
0.387416010 0.310757540 0.430793160
0.249194580 0.251201710 0.517874430
0.374785620 0.313572230 0.632216430
0.398777780 0.622563300 0.365728300
0.738931850 0.571998090 0.350359240
0.755172630 0.369474350 0.358965170
0.901436680 0.570416580 0.467857890
0.915123430 0.472176200 0.643952130
0.847917910 0.655196800 0.639188000
0.605699330 0.501492300 0.678590040
0.745644820 0.446822960 0.762568610
0.664761990 0.316128430 0.645244910
0.576368590 0.372430250 0.384385190
0.553557440 0.503403010 0.426447720
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)
0.28016826 0.46646276 0.52080935
0.75355050 0.48648523 0.54973199
0.60145073 0.44404763 0.41672263
0.34888308 0.58135815 0.54129474
0.16500219 0.47706338 0.49675184
0.32517988 0.33131200 0.52582501
0.71406222 0.46910124 0.41347366
0.85670977 0.54771442 0.57695111
0.68903898 0.43593997 0.66026057
0.42188523 0.60095362 0.43822106
0.29035641 0.68093690 0.55441776
0.40810037 0.56221917 0.63884440
0.14075399 0.59757726 0.49404804
0.11384716 0.41976544 0.58687629
0.14065651 0.42439740 0.38802089
0.38741601 0.31075754 0.43079316
0.24919458 0.25120171 0.51787443
0.37478562 0.31357223 0.63221643
0.39877778 0.62256330 0.36572830
0.73893185 0.57199809 0.35035924
0.75517263 0.36947435 0.35896517
0.90143668 0.57041658 0.46785789
0.91512343 0.47217620 0.64395213
0.84791791 0.65519680 0.63918800
0.60569933 0.50149230 0.67859004
0.74564482 0.44682296 0.76256861
0.66476199 0.31612843 0.64524491
0.57636859 0.37243025 0.38438519
0.55355744 0.50340301 0.42644772
position of ions in cartesian coordinates (Angst):
4.20252390 5.59755312 6.24971220
11.30325750 5.83782276 6.59678388
9.02176095 5.32857156 5.00067156
5.23324620 6.97629780 6.49553688
2.47503285 5.72476056 5.96102208
4.87769820 3.97574400 6.30990012
10.71093330 5.62921488 4.96168392
12.85064655 6.57257304 6.92341332
10.33558470 5.23127964 7.92312684
6.32827845 7.21144344 5.25865272
4.35534615 8.17124280 6.65301312
6.12150555 6.74663004 7.66613280
2.11130985 7.17092712 5.92857648
1.70770740 5.03718528 7.04251548
2.10984765 5.09276880 4.65625068
5.81124015 3.72909048 5.16951792
3.73791870 3.01442052 6.21449316
5.62178430 3.76286676 7.58659716
5.98166670 7.47075960 4.38873960
11.08397775 6.86397708 4.20431088
11.32758945 4.43369220 4.30758204
13.52155020 6.84499896 5.61429468
13.72685145 5.66611440 7.72742556
12.71876865 7.86236160 7.67025600
9.08548995 6.01790760 8.14308048
11.18467230 5.36187552 9.15082332
9.97142985 3.79354116 7.74293892
8.64552885 4.46916300 4.61262228
8.30336160 6.04083612 5.11737264
--------------------------------------------------------------------------------------------------------
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 2433
Maximum index for augmentation-charges 4331 (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) : 0.4043827E+03 (-0.1590882E+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 = 1797.69400597
-Hartree energ DENC = -3311.43417719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.52472806
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02007489
eigenvalues EBANDS = -342.04719945
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.38266404 eV
energy without entropy = 404.40273893 energy(sigma->0) = 404.38935567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4175069E+03 (-0.3986966E+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 = 1797.69400597
-Hartree energ DENC = -3311.43417719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.52472806
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00289951
eigenvalues EBANDS = -759.57706056
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.12422266 eV
energy without entropy = -13.12712217 energy(sigma->0) = -13.12518916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1270966E+03 (-0.1264481E+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 = 1797.69400597
-Hartree energ DENC = -3311.43417719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.52472806
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01475322
eigenvalues EBANDS = -886.68550986
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.22081826 eV
energy without entropy = -140.23557148 energy(sigma->0) = -140.22573600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8759950E+01 (-0.8740683E+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 = 1797.69400597
-Hartree energ DENC = -3311.43417719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.52472806
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01940546
eigenvalues EBANDS = -895.45011176
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98076791 eV
energy without entropy = -149.00017337 energy(sigma->0) = -148.98723640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2415602E+00 (-0.2414450E+00)
number of electron 63.9999987 magnetization
augmentation part 1.0287144 magnetization
Broyden mixing:
rms(total) = 0.24761E+01 rms(broyden)= 0.24749E+01
rms(prec ) = 0.27899E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3311.43417719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.52472806
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01971257
eigenvalues EBANDS = -895.69197909
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22232813 eV
energy without entropy = -149.24204070 energy(sigma->0) = -149.22889899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1237489E+02 (-0.3732879E+01)
number of electron 63.9999987 magnetization
augmentation part 0.5846071 magnetization
Broyden mixing:
rms(total) = 0.13069E+01 rms(broyden)= 0.13067E+01
rms(prec ) = 0.13993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
1.2673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3424.86502641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.36377721
PAW double counting = 3163.21548256 -3064.51407617
entropy T*S EENTRO = 0.02606873
eigenvalues EBANDS = -776.41365800
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.84743468 eV
energy without entropy = -136.87350341 energy(sigma->0) = -136.85612425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1453126E+01 (-0.4751971E+00)
number of electron 63.9999987 magnetization
augmentation part 0.4625446 magnetization
Broyden mixing:
rms(total) = 0.60035E+00 rms(broyden)= 0.60015E+00
rms(prec ) = 0.66271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
1.2569 1.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3468.99023483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.11956191
PAW double counting = 5296.07460178 -5197.85541219
entropy T*S EENTRO = 0.02259382
eigenvalues EBANDS = -734.10541626
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.39430837 eV
energy without entropy = -135.41690219 energy(sigma->0) = -135.40183965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6288127E+00 (-0.9300920E-01)
number of electron 63.9999987 magnetization
augmentation part 0.4937131 magnetization
Broyden mixing:
rms(total) = 0.20930E+00 rms(broyden)= 0.20928E+00
rms(prec ) = 0.25006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
2.2263 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3489.59854916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.97440203
PAW double counting = 6186.83760293 -6088.81843975
entropy T*S EENTRO = 0.01957833
eigenvalues EBANDS = -714.52008742
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.76549563 eV
energy without entropy = -134.78507396 energy(sigma->0) = -134.77202174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1569157E+00 (-0.2867003E-01)
number of electron 63.9999988 magnetization
augmentation part 0.4990016 magnetization
Broyden mixing:
rms(total) = 0.59485E-01 rms(broyden)= 0.59438E-01
rms(prec ) = 0.95347E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3742
2.2101 1.1546 1.1546 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3511.09915192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.47202009
PAW double counting = 6648.62862978 -6550.74699174
entropy T*S EENTRO = 0.01827912
eigenvalues EBANDS = -694.22136269
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60857995 eV
energy without entropy = -134.62685908 energy(sigma->0) = -134.61467300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1983685E-01 (-0.4871487E-02)
number of electron 63.9999988 magnetization
augmentation part 0.4930721 magnetization
Broyden mixing:
rms(total) = 0.40307E-01 rms(broyden)= 0.40289E-01
rms(prec ) = 0.68673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.0046 2.0046 0.9589 1.1703 1.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3518.17084295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.74571974
PAW double counting = 6646.59150651 -6548.70258558
entropy T*S EENTRO = 0.01776397
eigenvalues EBANDS = -687.41030220
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58874310 eV
energy without entropy = -134.60650708 energy(sigma->0) = -134.59466443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.9447361E-02 (-0.9842877E-03)
number of electron 63.9999988 magnetization
augmentation part 0.4925266 magnetization
Broyden mixing:
rms(total) = 0.16960E-01 rms(broyden)= 0.16954E-01
rms(prec ) = 0.42846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5422
2.4968 2.4968 1.0045 1.0045 1.1253 1.1253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3523.73396302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.89253925
PAW double counting = 6607.82356311 -6509.90083510
entropy T*S EENTRO = 0.01892297
eigenvalues EBANDS = -682.01952036
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57929574 eV
energy without entropy = -134.59821871 energy(sigma->0) = -134.58560340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.5501870E-02 (-0.7811652E-03)
number of electron 63.9999988 magnetization
augmentation part 0.4924536 magnetization
Broyden mixing:
rms(total) = 0.12827E-01 rms(broyden)= 0.12825E-01
rms(prec ) = 0.27807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6104
2.9841 2.5651 0.9580 1.2159 1.2159 1.1669 1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3530.26694810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.09738527
PAW double counting = 6595.43986259 -6497.49962819
entropy T*S EENTRO = 0.01879670
eigenvalues EBANDS = -675.70325956
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57379387 eV
energy without entropy = -134.59259057 energy(sigma->0) = -134.58005944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4689590E-02 (-0.6456479E-03)
number of electron 63.9999988 magnetization
augmentation part 0.4918434 magnetization
Broyden mixing:
rms(total) = 0.10404E-01 rms(broyden)= 0.10399E-01
rms(prec ) = 0.17511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6927
3.6434 2.3220 2.3220 0.9590 1.0959 1.0959 1.0518 1.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3534.46059860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15308873
PAW double counting = 6570.62310386 -6472.67021063
entropy T*S EENTRO = 0.01798443
eigenvalues EBANDS = -671.58184866
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57848346 eV
energy without entropy = -134.59646790 energy(sigma->0) = -134.58447827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6319670E-02 (-0.2448740E-03)
number of electron 63.9999988 magnetization
augmentation part 0.4925645 magnetization
Broyden mixing:
rms(total) = 0.50201E-02 rms(broyden)= 0.50170E-02
rms(prec ) = 0.90003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8351
5.0454 2.6422 2.2448 1.2342 1.2342 0.9853 0.9853 1.0720 1.0720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3536.73077652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18858855
PAW double counting = 6575.72923925 -6477.77670367
entropy T*S EENTRO = 0.01848117
eigenvalues EBANDS = -669.35362932
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58480313 eV
energy without entropy = -134.60328430 energy(sigma->0) = -134.59096352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4406779E-02 (-0.1118112E-03)
number of electron 63.9999988 magnetization
augmentation part 0.4929507 magnetization
Broyden mixing:
rms(total) = 0.46614E-02 rms(broyden)= 0.46590E-02
rms(prec ) = 0.69761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7767
5.4772 2.5909 2.2639 1.2143 1.2143 1.0220 1.0220 0.9659 0.9986 0.9986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.52251078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18146524
PAW double counting = 6571.62146880 -6473.66834908
entropy T*S EENTRO = 0.01871633
eigenvalues EBANDS = -668.55999782
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58920991 eV
energy without entropy = -134.60792624 energy(sigma->0) = -134.59544869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3177800E-02 (-0.2830829E-04)
number of electron 63.9999988 magnetization
augmentation part 0.4927150 magnetization
Broyden mixing:
rms(total) = 0.23753E-02 rms(broyden)= 0.23746E-02
rms(prec ) = 0.44296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9549
6.5472 3.0191 2.3094 2.1088 1.2634 1.2634 1.0513 1.0513 0.9190 0.9190
1.0520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.64016266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17509246
PAW double counting = 6575.70914244 -6477.75656346
entropy T*S EENTRO = 0.01851486
eigenvalues EBANDS = -668.43840875
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59238771 eV
energy without entropy = -134.61090257 energy(sigma->0) = -134.59855933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4249697E-02 (-0.5535126E-04)
number of electron 63.9999988 magnetization
augmentation part 0.4924906 magnetization
Broyden mixing:
rms(total) = 0.18674E-02 rms(broyden)= 0.18666E-02
rms(prec ) = 0.27146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9794
7.1842 3.4741 2.3497 2.3497 1.0155 1.0155 1.1874 1.1874 1.0364 0.9359
1.0086 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.81062282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16391089
PAW double counting = 6580.40378351 -6482.45228208
entropy T*S EENTRO = 0.01843514
eigenvalues EBANDS = -668.25985946
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59663741 eV
energy without entropy = -134.61507255 energy(sigma->0) = -134.60278245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.9943170E-03 (-0.6407929E-05)
number of electron 63.9999988 magnetization
augmentation part 0.4923303 magnetization
Broyden mixing:
rms(total) = 0.16243E-02 rms(broyden)= 0.16240E-02
rms(prec ) = 0.21802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0142
7.7117 3.5278 2.3680 2.3680 1.0714 1.0714 1.3734 1.3734 1.2513 1.2513
0.9488 0.9488 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.88228671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16373669
PAW double counting = 6579.97926094 -6482.02826312
entropy T*S EENTRO = 0.01849982
eigenvalues EBANDS = -668.18857675
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59763173 eV
energy without entropy = -134.61613154 energy(sigma->0) = -134.60379833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.9114176E-03 (-0.1116785E-04)
number of electron 63.9999988 magnetization
augmentation part 0.4924292 magnetization
Broyden mixing:
rms(total) = 0.10707E-02 rms(broyden)= 0.10699E-02
rms(prec ) = 0.13767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0649
8.0472 4.2721 2.5567 2.5567 1.9263 1.0527 1.0527 1.1938 1.1938 1.1735
0.9406 0.9406 1.0007 1.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.88597894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16272914
PAW double counting = 6576.48437390 -6478.53280673
entropy T*S EENTRO = 0.01858109
eigenvalues EBANDS = -668.18543901
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59854314 eV
energy without entropy = -134.61712424 energy(sigma->0) = -134.60473684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3236568E-03 (-0.2253999E-05)
number of electron 63.9999988 magnetization
augmentation part 0.4925098 magnetization
Broyden mixing:
rms(total) = 0.90856E-03 rms(broyden)= 0.90840E-03
rms(prec ) = 0.10576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0468
8.0976 4.7541 2.7358 2.4330 1.9516 1.1194 1.1194 1.2464 1.2464 1.1471
1.1471 0.9396 0.9396 0.9515 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.87985721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16210006
PAW double counting = 6576.21429695 -6478.26238510
entropy T*S EENTRO = 0.01854037
eigenvalues EBANDS = -668.19155928
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59886680 eV
energy without entropy = -134.61740717 energy(sigma->0) = -134.60504692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8550058E-04 (-0.1276111E-05)
number of electron 63.9999988 magnetization
augmentation part 0.4925274 magnetization
Broyden mixing:
rms(total) = 0.40006E-03 rms(broyden)= 0.39953E-03
rms(prec ) = 0.49868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0749
8.3555 5.2493 2.8147 2.4120 1.6774 1.6774 1.5615 1.1099 1.1099 1.1026
1.1026 0.9185 0.9876 0.9876 1.0657 1.0657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.88523829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16232615
PAW double counting = 6576.64515511 -6478.69314611
entropy T*S EENTRO = 0.01850990
eigenvalues EBANDS = -668.18655647
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59895230 eV
energy without entropy = -134.61746220 energy(sigma->0) = -134.60512227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7378626E-04 (-0.4737723E-06)
number of electron 63.9999988 magnetization
augmentation part 0.4924764 magnetization
Broyden mixing:
rms(total) = 0.22215E-03 rms(broyden)= 0.22201E-03
rms(prec ) = 0.28262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0835
8.7115 5.6496 3.0765 2.4904 1.9798 1.6441 1.1492 1.1492 1.0878 1.0878
1.1902 1.1902 1.1327 1.1327 0.9464 0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.89676583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16274697
PAW double counting = 6577.17528558 -6479.22347598
entropy T*S EENTRO = 0.01850335
eigenvalues EBANDS = -668.17531759
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59902609 eV
energy without entropy = -134.61752944 energy(sigma->0) = -134.60519387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3008358E-04 (-0.2366079E-06)
number of electron 63.9999988 magnetization
augmentation part 0.4924359 magnetization
Broyden mixing:
rms(total) = 0.20602E-03 rms(broyden)= 0.20594E-03
rms(prec ) = 0.24391E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0742
8.6973 5.8844 3.1714 2.5433 2.1979 1.3827 1.3827 1.1098 1.1098 1.2544
1.2544 1.2883 1.2883 0.9723 0.9723 0.9380 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.90133217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16285394
PAW double counting = 6577.09703177 -6479.14523737
entropy T*S EENTRO = 0.01850960
eigenvalues EBANDS = -668.17087934
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59905617 eV
energy without entropy = -134.61756577 energy(sigma->0) = -134.60522604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1298274E-04 (-0.1322671E-06)
number of electron 63.9999988 magnetization
augmentation part 0.4924554 magnetization
Broyden mixing:
rms(total) = 0.93467E-04 rms(broyden)= 0.93356E-04
rms(prec ) = 0.11835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1395
8.9578 6.3926 3.5536 2.7600 2.4672 1.7088 1.4459 1.4459 1.1153 1.1153
1.1778 1.1778 1.2114 1.2114 1.2599 0.9197 0.9197 0.9049 0.9049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.89335829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16241122
PAW double counting = 6576.87485815 -6478.92296840
entropy T*S EENTRO = 0.01852313
eigenvalues EBANDS = -668.17853237
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59906915 eV
energy without entropy = -134.61759228 energy(sigma->0) = -134.60524353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1341021E-04 (-0.1431989E-06)
number of electron 63.9999988 magnetization
augmentation part 0.4924842 magnetization
Broyden mixing:
rms(total) = 0.14348E-03 rms(broyden)= 0.14343E-03
rms(prec ) = 0.16195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1132
9.1443 6.5281 3.9601 2.7440 2.4063 1.1797 1.1797 1.6329 1.5663 1.5663
1.1002 1.1002 1.1696 1.1696 1.0349 0.9367 0.9604 0.9604 0.9616 0.9616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.89497551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16237309
PAW double counting = 6577.02668584 -6479.07482480
entropy T*S EENTRO = 0.01852267
eigenvalues EBANDS = -668.17686125
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59908256 eV
energy without entropy = -134.61760523 energy(sigma->0) = -134.60525679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1280402E-05 (-0.2823557E-07)
number of electron 63.9999988 magnetization
augmentation part 0.4924842 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.69400597
-Hartree energ DENC = -3537.89840513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16251880
PAW double counting = 6577.07717143 -6479.12536874
entropy T*S EENTRO = 0.01852123
eigenvalues EBANDS = -668.17351883
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59908384 eV
energy without entropy = -134.61760507 energy(sigma->0) = -134.60525759
--------------------------------------------------------------------------------------------------------
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 -72.4245 2 -71.8759 3 -72.0450 4 -93.3450 5 -92.9908
6 -93.0748 7 -92.6735 8 -92.6345 9 -92.5674 10 -80.2597
11 -40.2104 12 -40.1340 13 -40.2133 14 -40.0656 15 -40.0797
16 -40.1945 17 -40.3259 18 -40.2059 19 -44.5679 20 -39.6065
21 -39.6201 22 -39.8884 23 -39.7787 24 -39.7562 25 -39.6715
26 -39.7370 27 -39.7248 28 -42.7853 29 -42.5293
E-fermi : -5.0132 XC(G=0): -1.8700 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6122 2.00000
2 -20.2409 2.00000
3 -20.1758 2.00000
4 -19.5174 2.00000
5 -13.6105 2.00000
6 -13.0417 2.00000
7 -12.6853 2.00000
8 -12.6325 2.00000
9 -12.2308 2.00000
10 -11.2933 2.00000
11 -11.1219 2.00000
12 -10.7925 2.00000
13 -9.3973 2.00000
14 -9.2630 2.00000
15 -9.1266 2.00000
16 -8.8406 2.00000
17 -8.7808 2.00000
18 -8.3505 2.00000
19 -8.2549 2.00000
20 -7.9559 2.00000
21 -7.8597 2.00000
22 -7.6652 2.00000
23 -7.4563 2.00000
24 -7.2966 2.00000
25 -7.2716 2.00000
26 -7.1970 2.00000
27 -7.1216 2.00000
28 -6.9527 2.00000
29 -6.9278 2.00000
30 -5.8628 2.00000
31 -5.3801 2.02630
32 -5.1709 1.97412
33 -0.6118 -0.00000
34 -0.3466 -0.00000
35 -0.0804 -0.00000
36 0.0819 -0.00000
37 0.2337 -0.00000
38 0.4096 0.00000
39 0.5082 0.00000
40 0.6690 0.00000
41 0.7138 0.00000
42 0.7702 0.00000
43 0.8982 0.00000
44 0.9312 0.00000
45 1.0355 0.00000
46 1.1123 0.00000
47 1.2017 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6121 2.00000
2 -20.2409 2.00000
3 -20.1757 2.00000
4 -19.5174 2.00000
5 -13.6105 2.00000
6 -13.0417 2.00000
7 -12.6852 2.00000
8 -12.6324 2.00000
9 -12.2307 2.00000
10 -11.2931 2.00000
11 -11.1217 2.00000
12 -10.7924 2.00000
13 -9.3972 2.00000
14 -9.2628 2.00000
15 -9.1265 2.00000
16 -8.8405 2.00000
17 -8.7807 2.00000
18 -8.3505 2.00000
19 -8.2548 2.00000
20 -7.9559 2.00000
21 -7.8598 2.00000
22 -7.6652 2.00000
23 -7.4561 2.00000
24 -7.2963 2.00000
25 -7.2714 2.00000
26 -7.1970 2.00000
27 -7.1215 2.00000
28 -6.9528 2.00000
29 -6.9277 2.00000
30 -5.8626 2.00000
31 -5.3797 2.02643
32 -5.1708 1.97372
33 -0.6203 -0.00000
34 -0.2660 -0.00000
35 -0.0525 -0.00000
36 0.1083 -0.00000
37 0.1669 -0.00000
38 0.4488 0.00000
39 0.4991 0.00000
40 0.6960 0.00000
41 0.7742 0.00000
42 0.7977 0.00000
43 0.8590 0.00000
44 0.9039 0.00000
45 0.9717 0.00000
46 1.0243 0.00000
47 1.1494 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6122 2.00000
2 -20.2409 2.00000
3 -20.1757 2.00000
4 -19.5174 2.00000
5 -13.6104 2.00000
6 -13.0417 2.00000
7 -12.6853 2.00000
8 -12.6324 2.00000
9 -12.2307 2.00000
10 -11.2932 2.00000
11 -11.1218 2.00000
12 -10.7925 2.00000
13 -9.3972 2.00000
14 -9.2629 2.00000
15 -9.1266 2.00000
16 -8.8404 2.00000
17 -8.7807 2.00000
18 -8.3505 2.00000
19 -8.2548 2.00000
20 -7.9558 2.00000
21 -7.8596 2.00000
22 -7.6652 2.00000
23 -7.4562 2.00000
24 -7.2965 2.00000
25 -7.2715 2.00000
26 -7.1971 2.00000
27 -7.1217 2.00000
28 -6.9527 2.00000
29 -6.9278 2.00000
30 -5.8624 2.00000
31 -5.3795 2.02650
32 -5.1707 1.97338
33 -0.6205 -0.00000
34 -0.3386 -0.00000
35 -0.0005 -0.00000
36 0.1130 -0.00000
37 0.2516 -0.00000
38 0.3830 0.00000
39 0.5257 0.00000
40 0.5823 0.00000
41 0.6919 0.00000
42 0.7492 0.00000
43 0.8561 0.00000
44 1.0240 0.00000
45 1.0302 0.00000
46 1.1216 0.00000
47 1.1542 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6121 2.00000
2 -20.2409 2.00000
3 -20.1757 2.00000
4 -19.5174 2.00000
5 -13.6104 2.00000
6 -13.0416 2.00000
7 -12.6851 2.00000
8 -12.6324 2.00000
9 -12.2307 2.00000
10 -11.2930 2.00000
11 -11.1216 2.00000
12 -10.7922 2.00000
13 -9.3971 2.00000
14 -9.2627 2.00000
15 -9.1265 2.00000
16 -8.8403 2.00000
17 -8.7807 2.00000
18 -8.3504 2.00000
19 -8.2546 2.00000
20 -7.9558 2.00000
21 -7.8598 2.00000
22 -7.6652 2.00000
23 -7.4561 2.00000
24 -7.2963 2.00000
25 -7.2714 2.00000
26 -7.1970 2.00000
27 -7.1216 2.00000
28 -6.9527 2.00000
29 -6.9278 2.00000
30 -5.8624 2.00000
31 -5.3794 2.02654
32 -5.1705 1.97301
33 -0.6274 -0.00000
34 -0.2735 -0.00000
35 0.0162 -0.00000
36 0.1692 -0.00000
37 0.2164 -0.00000
38 0.4250 0.00000
39 0.5129 0.00000
40 0.5875 0.00000
41 0.7249 0.00000
42 0.8058 0.00000
43 0.8741 0.00000
44 0.9352 0.00000
45 0.9982 0.00000
46 1.0214 0.00000
47 1.0698 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
13.799 16.567 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.567 19.892 0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 0.000 -7.149 -0.002 -0.001 -9.874 -0.004 -0.002
-0.000 -0.000 -0.002 -7.100 -0.008 -0.004 -9.797 -0.013
-0.000 -0.000 -0.001 -0.008 -7.149 -0.002 -0.013 -9.873
0.000 0.001 -9.874 -0.004 -0.002 -12.981 -0.006 -0.002
0.000 0.000 -0.004 -9.797 -0.013 -0.006 -12.862 -0.021
-0.000 -0.000 -0.002 -0.013 -9.873 -0.002 -0.021 -12.980
total augmentation occupancy for first ion, spin component: 1
7.504 -3.431 -0.017 0.002 0.016 0.003 -0.002 -0.006
-3.431 1.645 0.026 0.001 -0.010 -0.003 0.001 0.004
-0.017 0.026 2.358 0.014 0.023 -0.432 -0.008 -0.006
0.002 0.001 0.014 2.058 0.055 -0.009 -0.243 -0.033
0.016 -0.010 0.023 0.055 2.350 -0.006 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.002 0.002
-0.002 0.001 -0.008 -0.243 -0.033 0.002 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2176.21806 -185.63991 -192.88608 186.13033 -67.51697 23.23997
Hartree 2513.42429 524.51073 499.97096 97.88952 -52.35591 15.26012
E(xc) -230.16500 -230.81984 -230.76150 0.17599 -0.01939 0.11943
Local -5329.68806 -993.14541 -960.49054 -280.38608 120.29392 -33.50693
n-local 108.79182 106.59383 104.35082 1.37782 0.63596 0.35429
augment -20.33768 -20.05660 -20.90241 0.07209 0.22328 -0.27229
Kinetic 772.73611 789.72844 791.89448 -5.20336 -1.26715 -5.21524
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5511726 -3.3594615 -3.3549674 0.0562922 -0.0062484 -0.0206585
in kB -2.6340779 -2.4918764 -2.4885429 0.0417547 -0.0046348 -0.0153234
external PRESSURE = -2.5381657 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
-----------------------------------------------------------------------------------------------
0.587E+02 0.239E+02 -.184E+02 -.587E+02 -.225E+02 0.186E+02 0.977E-02 -.132E+01 -.209E+00 -.112E-03 -.597E-04 0.135E-04
-.548E+02 -.958E+01 -.280E+02 0.540E+02 0.100E+02 0.268E+02 0.795E+00 -.441E+00 0.125E+01 0.993E-04 -.329E-05 0.105E-03
0.253E+02 0.429E+02 0.664E+02 -.192E+02 -.427E+02 -.598E+02 -.610E+01 -.252E+00 -.664E+01 -.405E-04 -.115E-04 -.158E-03
0.297E+02 -.948E+02 -.101E+03 -.303E+02 0.959E+02 0.104E+03 0.649E+00 -.113E+01 -.242E+01 -.204E-03 0.886E-04 0.223E-03
0.119E+03 -.333E+01 0.199E+02 -.122E+03 0.378E+01 -.203E+02 0.246E+01 -.450E+00 0.382E+00 -.156E-03 0.939E-05 -.156E-05
-.108E+02 0.139E+03 -.140E+02 0.113E+02 -.141E+03 0.142E+02 -.585E+00 0.207E+01 -.194E+00 -.175E-04 -.158E-03 0.258E-04
-.716E+02 0.143E+01 0.120E+03 0.714E+02 -.181E+01 -.122E+03 0.221E+00 0.372E+00 0.219E+01 -.195E-03 -.643E-04 -.465E-03
-.107E+03 -.602E+02 -.334E+02 0.108E+03 0.609E+02 0.335E+02 -.183E+01 -.665E+00 -.988E-01 0.438E-03 0.181E-03 0.129E-03
0.293E+02 0.479E+02 -.126E+03 -.299E+02 -.485E+02 0.129E+03 0.577E+00 0.637E+00 -.235E+01 -.191E-03 -.121E-03 0.408E-03
-.712E+02 -.112E+03 0.808E+02 0.105E+03 0.107E+03 -.676E+02 -.341E+02 0.564E+01 -.132E+02 -.291E-03 0.123E-03 -.125E-03
0.227E+02 -.463E+02 -.138E+02 -.246E+02 0.488E+02 0.142E+02 0.183E+01 -.252E+01 -.347E+00 -.181E-04 0.102E-04 0.840E-05
-.155E+02 -.787E+01 -.472E+02 0.174E+02 0.739E+01 0.497E+02 -.191E+01 0.475E+00 -.251E+01 -.244E-04 0.107E-04 0.839E-05
0.223E+02 -.363E+02 0.385E+01 -.231E+02 0.393E+02 -.392E+01 0.786E+00 -.299E+01 0.629E-01 -.655E-05 -.642E-05 0.381E-05
0.255E+02 0.173E+02 -.262E+02 -.271E+02 -.188E+02 0.284E+02 0.160E+01 0.141E+01 -.223E+01 0.117E-05 0.721E-05 -.111E-04
0.206E+02 0.154E+02 0.368E+02 -.213E+02 -.167E+02 -.395E+02 0.770E+00 0.129E+01 0.267E+01 -.922E-05 0.689E-05 0.276E-04
-.136E+02 0.289E+02 0.286E+02 0.155E+02 -.294E+02 -.309E+02 -.190E+01 0.510E+00 0.233E+01 -.204E-04 -.162E-04 0.801E-05
0.237E+02 0.410E+02 0.605E+00 -.260E+02 -.430E+02 -.787E+00 0.232E+01 0.202E+01 0.191E+00 0.766E-05 0.967E-06 0.102E-04
-.125E+02 0.244E+02 -.367E+02 0.140E+02 -.248E+02 0.393E+02 -.154E+01 0.447E+00 -.265E+01 -.197E-04 -.266E-04 0.106E-05
0.279E+02 -.395E+02 0.972E+02 -.306E+02 0.417E+02 -.105E+03 0.271E+01 -.221E+01 0.748E+01 -.102E-03 0.685E-04 -.203E-03
-.148E+02 -.343E+02 0.359E+02 0.156E+02 0.368E+02 -.374E+02 -.752E+00 -.251E+01 0.157E+01 0.801E-05 -.158E-04 -.445E-04
-.236E+02 0.354E+02 0.313E+02 0.248E+02 -.378E+02 -.327E+02 -.128E+01 0.243E+01 0.134E+01 -.134E-05 0.201E-04 -.387E-04
-.255E+02 -.156E+02 0.278E+02 0.268E+02 0.161E+02 -.304E+02 -.138E+01 -.575E+00 0.265E+01 0.335E-04 0.713E-05 0.208E-06
-.275E+02 0.164E+02 -.247E+02 0.293E+02 -.182E+02 0.264E+02 -.179E+01 0.185E+01 -.164E+01 0.272E-04 0.172E-04 0.148E-04
-.816E+01 -.396E+02 -.222E+02 0.789E+01 0.422E+02 0.237E+02 0.264E+00 -.262E+01 -.151E+01 0.324E-04 -.655E-05 0.232E-04
0.235E+02 -.159E+02 -.285E+02 -.260E+02 0.175E+02 0.289E+02 0.257E+01 -.161E+01 -.444E+00 0.103E-04 -.984E-05 0.372E-04
-.150E+02 0.347E+01 -.448E+02 0.167E+02 -.324E+01 0.473E+02 -.168E+01 -.238E+00 -.250E+01 -.694E-05 0.467E-05 0.387E-04
0.576E+01 0.448E+02 -.144E+02 -.651E+01 -.477E+02 0.141E+02 0.754E+00 0.294E+01 0.369E+00 -.907E-05 0.123E-04 0.349E-04
0.267E+02 0.732E+02 0.407E+02 -.294E+02 -.793E+02 -.434E+02 0.268E+01 0.616E+01 0.273E+01 0.299E-04 0.823E-04 0.125E-04
0.387E+02 -.437E+02 0.478E+01 -.439E+02 0.488E+02 -.390E+01 0.516E+01 -.507E+01 -.870E+00 0.862E-04 -.861E-04 -.328E-04
-----------------------------------------------------------------------------------------------
0.287E+02 -.363E+01 0.146E+02 -.497E-13 0.000E+00 -.409E-13 -.287E+02 0.364E+01 -.146E+02 -.651E-03 0.638E-04 0.553E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.20252 5.59755 6.24971 0.000174 0.006760 0.011661
11.30326 5.83782 6.59678 0.000590 0.001066 0.006306
9.02176 5.32857 5.00067 0.065951 -0.039378 -0.012264
5.23325 6.97630 6.49554 0.003522 -0.006878 -0.003072
2.47503 5.72476 5.96102 0.004938 0.005691 -0.000241
4.87770 3.97574 6.30990 0.001704 0.003671 -0.003599
10.71093 5.62921 4.96168 -0.031652 -0.001809 0.008962
12.85065 6.57257 6.92341 -0.004446 -0.000145 -0.003423
10.33558 5.23128 7.92313 -0.002491 0.003844 -0.004810
6.32828 7.21144 5.25865 0.029535 -0.017077 -0.023374
4.35535 8.17124 6.65301 0.001951 -0.009968 0.009847
6.12151 6.74663 7.66613 -0.006945 -0.001147 -0.007532
2.11131 7.17093 5.92858 -0.000025 0.003104 -0.007109
1.70771 5.03719 7.04252 0.000792 0.006532 -0.011465
2.10985 5.09277 4.65625 -0.000310 -0.000029 0.007176
5.81124 3.72909 5.16952 -0.000331 -0.007852 -0.002050
3.73792 3.01442 6.21449 0.009886 0.002900 0.009093
5.62178 3.76287 7.58660 -0.003038 -0.000796 -0.008646
5.98167 7.47076 4.38874 0.009940 -0.007364 0.029608
11.08398 6.86398 4.20431 0.002247 -0.005913 0.002771
11.32759 4.43369 4.30758 -0.010928 0.007758 -0.000297
13.52155 6.84500 5.61429 -0.001141 0.001681 0.002861
13.72685 5.66611 7.72743 -0.006892 0.001507 -0.005907
12.71877 7.86236 7.67026 -0.001073 -0.006550 -0.001317
9.08549 6.01791 8.14308 0.000099 -0.001775 -0.003577
11.18467 5.36188 9.15082 -0.005004 -0.001574 -0.005479
9.97143 3.79354 7.74294 0.004173 0.004710 0.004362
8.64553 4.46916 4.61262 -0.012685 0.013035 0.005634
8.30336 6.04084 5.11737 -0.048540 0.045998 0.005880
-----------------------------------------------------------------------------------
total drift: 0.017335 0.007022 -0.002454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5990838433 eV
energy without entropy= -134.6176050725 energy(sigma->0) = -134.60525759
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.194 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.957 2.251 0.013 3.220
4 0.681 0.969 0.261 1.910
5 0.693 0.987 0.166 1.847
6 0.693 0.992 0.164 1.848
7 0.678 0.981 0.240 1.900
8 0.690 0.991 0.169 1.851
9 0.690 0.986 0.169 1.845
10 1.245 2.942 0.010 4.197
11 0.151 0.001 0.000 0.152
12 0.151 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 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.158 0.004 0.000 0.162
--------------------------------------------------
tot 11.14 15.52 1.21 27.87
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): 149.179
User time (sec): 147.571
System time (sec): 1.608
Elapsed time (sec): 149.469
Maximum memory used (kb): 1194908.
Average memory used (kb): N/A
Minor page faults: 170861
Major page faults: 0
Voluntary context switches: 3211