./iterations/neb0_image05_iter12_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 22:01:52
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 0.467 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 0.602 0.444 0.417- 28 1.02 29 1.02 7 1.71
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 1.49 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 0.414- 21 1.50 20 1.50 3 1.71 2 1.75
8 0.857 0.548 0.577- 23 1.49 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 0.555- 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 1.49
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 0.370 0.359- 7 1.50
22 0.901 0.570 0.468- 8 1.50
23 0.915 0.472 0.644- 8 1.49
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)
0.280140820 0.466530090 0.520919480
0.753566260 0.486478140 0.549767270
0.601517340 0.444063320 0.416693190
0.348925720 0.581329890 0.541220300
0.164999950 0.477151180 0.496749660
0.325163640 0.331377840 0.525793250
0.714012660 0.469085330 0.413532800
0.856707140 0.547691270 0.576916370
0.689051770 0.435949070 0.660227330
0.422106020 0.600738250 0.438189640
0.290349220 0.680857280 0.554514220
0.408025530 0.562224820 0.638782940
0.140725550 0.597635180 0.493974820
0.113820200 0.419853190 0.586768980
0.140626860 0.424417560 0.388092200
0.387382480 0.310700950 0.430771340
0.249239600 0.251249330 0.517970700
0.374737280 0.313586770 0.632137110
0.398791760 0.622554040 0.365881100
0.738971600 0.571910710 0.350396250
0.755112920 0.369534990 0.358963400
0.901456290 0.570415270 0.467878460
0.915096950 0.472167040 0.643890490
0.847935600 0.655115850 0.639176350
0.605719740 0.501458690 0.678548240
0.745630500 0.446788070 0.762514880
0.664822260 0.316151430 0.645286700
0.576291960 0.372469400 0.384412190
0.553506310 0.503483420 0.426450910
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)
0.28014082 0.46653009 0.52091948
0.75356626 0.48647814 0.54976727
0.60151734 0.44406332 0.41669319
0.34892572 0.58132989 0.54122030
0.16499995 0.47715118 0.49674966
0.32516364 0.33137784 0.52579325
0.71401266 0.46908533 0.41353280
0.85670714 0.54769127 0.57691637
0.68905177 0.43594907 0.66022733
0.42210602 0.60073825 0.43818964
0.29034922 0.68085728 0.55451422
0.40802553 0.56222482 0.63878294
0.14072555 0.59763518 0.49397482
0.11382020 0.41985319 0.58676898
0.14062686 0.42441756 0.38809220
0.38738248 0.31070095 0.43077134
0.24923960 0.25124933 0.51797070
0.37473728 0.31358677 0.63213711
0.39879176 0.62255404 0.36588110
0.73897160 0.57191071 0.35039625
0.75511292 0.36953499 0.35896340
0.90145629 0.57041527 0.46787846
0.91509695 0.47216704 0.64389049
0.84793560 0.65511585 0.63917635
0.60571974 0.50145869 0.67854824
0.74563050 0.44678807 0.76251488
0.66482226 0.31615143 0.64528670
0.57629196 0.37246940 0.38441219
0.55350631 0.50348342 0.42645091
position of ions in cartesian coordinates (Angst):
4.20211230 5.59836108 6.25103376
11.30349390 5.83773768 6.59720724
9.02276010 5.32875984 5.00031828
5.23388580 6.97595868 6.49464360
2.47499925 5.72581416 5.96099592
4.87745460 3.97653408 6.30951900
10.71018990 5.62902396 4.96239360
12.85060710 6.57229524 6.92299644
10.33577655 5.23138884 7.92272796
6.33159030 7.20885900 5.25827568
4.35523830 8.17028736 6.65417064
6.12038295 6.74669784 7.66539528
2.11088325 7.17162216 5.92769784
1.70730300 5.03823828 7.04122776
2.10940290 5.09301072 4.65710640
5.81073720 3.72841140 5.16925608
3.73859400 3.01499196 6.21564840
5.62105920 3.76304124 7.58564532
5.98187640 7.47064848 4.39057320
11.08457400 6.86292852 4.20475500
11.32669380 4.43441988 4.30756080
13.52184435 6.84498324 5.61454152
13.72645425 5.66600448 7.72668588
12.71903400 7.86139020 7.67011620
9.08579610 6.01750428 8.14257888
11.18445750 5.36145684 9.15017856
9.97233390 3.79381716 7.74344040
8.64437940 4.46963280 4.61294628
8.30259465 6.04180104 5.11741092
--------------------------------------------------------------------------------------------------------
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 2434
Maximum index for augmentation-charges 4332 (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) : 0.4044618E+03 (-0.1590932E+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 = 1798.61117406
-Hartree energ DENC = -3312.24313041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53340383
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02004976
eigenvalues EBANDS = -342.08496105
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.46181821 eV
energy without entropy = 404.48186798 energy(sigma->0) = 404.46850147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4175716E+03 (-0.3987524E+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 = 1798.61117406
-Hartree energ DENC = -3312.24313041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53340383
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00289952
eigenvalues EBANDS = -759.67950200
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.10977345 eV
energy without entropy = -13.11267297 energy(sigma->0) = -13.11073996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1271136E+03 (-0.1264650E+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 = 1798.61117406
-Hartree energ DENC = -3312.24313041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53340383
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01474784
eigenvalues EBANDS = -886.80490751
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.22333064 eV
energy without entropy = -140.23807848 energy(sigma->0) = -140.22824658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8759288E+01 (-0.8740005E+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 = 1798.61117406
-Hartree energ DENC = -3312.24313041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53340383
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01935863
eigenvalues EBANDS = -895.56880644
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98261878 eV
energy without entropy = -149.00197741 energy(sigma->0) = -148.98907166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2415142E+00 (-0.2413990E+00)
number of electron 63.9999988 magnetization
augmentation part 1.0280146 magnetization
Broyden mixing:
rms(total) = 0.24768E+01 rms(broyden)= 0.24756E+01
rms(prec ) = 0.27905E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3312.24313041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53340383
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01966582
eigenvalues EBANDS = -895.81062785
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22413301 eV
energy without entropy = -149.24379882 energy(sigma->0) = -149.23068828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1237298E+02 (-0.3729682E+01)
number of electron 63.9999988 magnetization
augmentation part 0.5840215 magnetization
Broyden mixing:
rms(total) = 0.13074E+01 rms(broyden)= 0.13072E+01
rms(prec ) = 0.13998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
1.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3425.64676287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.37255041
PAW double counting = 3164.80497497 -3066.10390227
entropy T*S EENTRO = 0.02601731
eigenvalues EBANDS = -776.56119251
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.85114948 eV
energy without entropy = -136.87716679 energy(sigma->0) = -136.85982191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1456501E+01 (-0.4751139E+00)
number of electron 63.9999987 magnetization
augmentation part 0.4621212 magnetization
Broyden mixing:
rms(total) = 0.60031E+00 rms(broyden)= 0.60011E+00
rms(prec ) = 0.66267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3271
1.2549 1.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3469.79546817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.13148457
PAW double counting = 5300.65290905 -5202.43442456
entropy T*S EENTRO = 0.02242537
eigenvalues EBANDS = -734.22874009
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.39464835 eV
energy without entropy = -135.41707372 energy(sigma->0) = -135.40212347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6290975E+00 (-0.9320635E-01)
number of electron 63.9999988 magnetization
augmentation part 0.4933903 magnetization
Broyden mixing:
rms(total) = 0.20909E+00 rms(broyden)= 0.20906E+00
rms(prec ) = 0.24984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.2266 1.1139 1.1139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3490.42636530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.98852050
PAW double counting = 6193.76102238 -6095.74301126
entropy T*S EENTRO = 0.01953220
eigenvalues EBANDS = -714.62241484
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.76555081 eV
energy without entropy = -134.78508302 energy(sigma->0) = -134.77206155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1566326E+00 (-0.2870323E-01)
number of electron 63.9999989 magnetization
augmentation part 0.4985881 magnetization
Broyden mixing:
rms(total) = 0.59565E-01 rms(broyden)= 0.59518E-01
rms(prec ) = 0.95418E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
2.2097 1.1538 1.1538 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3511.91832628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.48515496
PAW double counting = 6656.11252020 -6558.23217020
entropy T*S EENTRO = 0.01818869
eigenvalues EBANDS = -694.33145104
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60891818 eV
energy without entropy = -134.62710687 energy(sigma->0) = -134.61498108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1979991E-01 (-0.4877812E-02)
number of electron 63.9999989 magnetization
augmentation part 0.4926596 magnetization
Broyden mixing:
rms(total) = 0.40359E-01 rms(broyden)= 0.40341E-01
rms(prec ) = 0.68729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4613
2.0039 2.0039 0.9592 1.1699 1.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3518.96811951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.75748697
PAW double counting = 6653.75396361 -6555.86613580
entropy T*S EENTRO = 0.01761358
eigenvalues EBANDS = -687.54109262
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58911827 eV
energy without entropy = -134.60673186 energy(sigma->0) = -134.59498947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.9482927E-02 (-0.9720442E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4921295 magnetization
Broyden mixing:
rms(total) = 0.16987E-01 rms(broyden)= 0.16981E-01
rms(prec ) = 0.42888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5418
2.4926 2.4926 1.0068 1.0068 1.1259 1.1259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3524.52817433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.90463815
PAW double counting = 6615.05879344 -6517.13716523
entropy T*S EENTRO = 0.01878789
eigenvalues EBANDS = -682.15368076
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57963535 eV
energy without entropy = -134.59842324 energy(sigma->0) = -134.58589798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5486977E-02 (-0.7819802E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4920456 magnetization
Broyden mixing:
rms(total) = 0.12847E-01 rms(broyden)= 0.12845E-01
rms(prec ) = 0.27840E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6141
2.9992 2.5668 0.9553 1.2203 1.2203 1.1683 1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3531.06629561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.10962749
PAW double counting = 6602.59506909 -6504.65595607
entropy T*S EENTRO = 0.01869529
eigenvalues EBANDS = -675.83245405
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57414837 eV
energy without entropy = -134.59284366 energy(sigma->0) = -134.58038013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 465
total energy-change (2. order) :-0.4619052E-02 (-0.6482340E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4914529 magnetization
Broyden mixing:
rms(total) = 0.10467E-01 rms(broyden)= 0.10462E-01
rms(prec ) = 0.17503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6884
3.6373 2.3123 2.3123 0.9595 1.0770 1.0770 1.0661 1.0661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3535.29086461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16533962
PAW double counting = 6577.04778460 -6479.09572798
entropy T*S EENTRO = 0.01782869
eigenvalues EBANDS = -671.68029324
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57876742 eV
energy without entropy = -134.59659611 energy(sigma->0) = -134.58471032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6247227E-02 (-0.2324235E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4921438 magnetization
Broyden mixing:
rms(total) = 0.51508E-02 rms(broyden)= 0.51480E-02
rms(prec ) = 0.91664E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8353
5.0311 2.6414 2.2501 1.2370 1.2370 0.9830 0.9830 1.0777 1.0777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3537.52271775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20110588
PAW double counting = 6582.93870608 -6484.98731252
entropy T*S EENTRO = 0.01829977
eigenvalues EBANDS = -669.49026161
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58501465 eV
energy without entropy = -134.60331442 energy(sigma->0) = -134.59111457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4593694E-02 (-0.1251572E-03)
number of electron 63.9999989 magnetization
augmentation part 0.4925324 magnetization
Broyden mixing:
rms(total) = 0.47683E-02 rms(broyden)= 0.47657E-02
rms(prec ) = 0.70649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7793
5.4844 2.5823 2.2804 1.2056 1.2056 0.9815 1.0060 1.0060 1.0207 1.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.34138828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19422363
PAW double counting = 6579.10530531 -6481.15347223
entropy T*S EENTRO = 0.01860596
eigenvalues EBANDS = -668.67004824
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58960834 eV
energy without entropy = -134.60821431 energy(sigma->0) = -134.59581033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3118931E-02 (-0.2883527E-04)
number of electron 63.9999989 magnetization
augmentation part 0.4923316 magnetization
Broyden mixing:
rms(total) = 0.25514E-02 rms(broyden)= 0.25507E-02
rms(prec ) = 0.45352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9497
6.5048 2.9978 2.2784 2.1315 1.2639 1.2639 1.0569 1.0569 1.0635 0.9145
0.9145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.45085379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18764653
PAW double counting = 6583.22526601 -6485.27380890
entropy T*S EENTRO = 0.01838321
eigenvalues EBANDS = -668.55652583
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59272727 eV
energy without entropy = -134.61111049 energy(sigma->0) = -134.59885501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4218391E-02 (-0.5835498E-04)
number of electron 63.9999989 magnetization
augmentation part 0.4921237 magnetization
Broyden mixing:
rms(total) = 0.19183E-02 rms(broyden)= 0.19174E-02
rms(prec ) = 0.27731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9772
7.1619 3.4703 2.3545 2.3545 1.0140 1.0140 1.1811 1.1811 1.0542 0.9322
1.0045 1.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.61065260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17588626
PAW double counting = 6587.41479940 -6489.46415716
entropy T*S EENTRO = 0.01828300
eigenvalues EBANDS = -668.38827006
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59694566 eV
energy without entropy = -134.61522866 energy(sigma->0) = -134.60304000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1000531E-02 (-0.6865418E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4919374 magnetization
Broyden mixing:
rms(total) = 0.17071E-02 rms(broyden)= 0.17069E-02
rms(prec ) = 0.22615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0045
7.6810 3.4813 2.3529 2.3529 1.0809 1.0809 1.3703 1.3703 1.2369 1.2369
0.9469 0.9469 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.68809952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17603362
PAW double counting = 6587.21597285 -6489.26599518
entropy T*S EENTRO = 0.01835486
eigenvalues EBANDS = -668.31137832
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59794620 eV
energy without entropy = -134.61630106 energy(sigma->0) = -134.60406448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8663351E-03 (-0.1182957E-04)
number of electron 63.9999989 magnetization
augmentation part 0.4919908 magnetization
Broyden mixing:
rms(total) = 0.11732E-02 rms(broyden)= 0.11722E-02
rms(prec ) = 0.15011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0508
8.0205 4.1701 2.5421 2.5421 1.9025 1.0506 1.0506 1.1870 1.1870 1.2206
0.9379 0.9379 0.9810 0.9810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.70112979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17547713
PAW double counting = 6583.87781597 -6485.92744774
entropy T*S EENTRO = 0.01845464
eigenvalues EBANDS = -668.29914822
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59881253 eV
energy without entropy = -134.61726717 energy(sigma->0) = -134.60496408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3606858E-03 (-0.2632754E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4920846 magnetization
Broyden mixing:
rms(total) = 0.99303E-03 rms(broyden)= 0.99286E-03
rms(prec ) = 0.11570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0441
8.1174 4.7329 2.7577 2.4160 2.0349 1.1082 1.1082 1.2317 1.2317 1.1030
1.1030 0.9892 0.9417 0.9417 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.69085794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17457339
PAW double counting = 6583.41988328 -6485.46912547
entropy T*S EENTRO = 0.01841217
eigenvalues EBANDS = -668.30922414
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59917322 eV
energy without entropy = -134.61758539 energy(sigma->0) = -134.60531061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.9050882E-04 (-0.1258982E-05)
number of electron 63.9999989 magnetization
augmentation part 0.4921325 magnetization
Broyden mixing:
rms(total) = 0.49446E-03 rms(broyden)= 0.49414E-03
rms(prec ) = 0.59668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0474
8.3045 5.0942 2.8195 2.3941 1.8581 1.4031 1.4031 1.1238 1.1238 1.1192
1.1192 0.9283 0.9860 0.9860 1.0478 1.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.69588548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17479810
PAW double counting = 6583.67816555 -6485.72726324
entropy T*S EENTRO = 0.01838171
eigenvalues EBANDS = -668.30462585
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59926372 eV
energy without entropy = -134.61764544 energy(sigma->0) = -134.60539096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.7373856E-04 (-0.8954423E-06)
number of electron 63.9999989 magnetization
augmentation part 0.4920590 magnetization
Broyden mixing:
rms(total) = 0.28351E-03 rms(broyden)= 0.28315E-03
rms(prec ) = 0.36083E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0808
8.6894 5.6156 3.0291 2.4916 1.9319 1.9319 1.1429 1.1429 1.0795 1.0795
1.1856 1.1856 1.0683 1.0683 0.9608 0.8852 0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.70674411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17521371
PAW double counting = 6584.30404321 -6486.35329956
entropy T*S EENTRO = 0.01835874
eigenvalues EBANDS = -668.29407495
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59933746 eV
energy without entropy = -134.61769620 energy(sigma->0) = -134.60545704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3811455E-04 (-0.3039164E-06)
number of electron 63.9999989 magnetization
augmentation part 0.4920216 magnetization
Broyden mixing:
rms(total) = 0.27720E-03 rms(broyden)= 0.27713E-03
rms(prec ) = 0.31921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0478
8.6713 5.8099 3.0945 2.5402 2.1781 1.2026 1.2026 1.4436 1.4436 1.0849
1.0849 1.1853 1.1853 0.9568 0.9568 0.9112 0.9541 0.9541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.71053860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17523910
PAW double counting = 6584.27578090 -6486.32505362
entropy T*S EENTRO = 0.01837029
eigenvalues EBANDS = -668.29033914
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59937558 eV
energy without entropy = -134.61774587 energy(sigma->0) = -134.60549901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.9474837E-05 (-0.9393872E-07)
number of electron 63.9999989 magnetization
augmentation part 0.4920216 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.61117406
-Hartree energ DENC = -3538.70487768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17495852
PAW double counting = 6584.12133182 -6486.17052541
entropy T*S EENTRO = 0.01837826
eigenvalues EBANDS = -668.29581606
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59938505 eV
energy without entropy = -134.61776331 energy(sigma->0) = -134.60551114
--------------------------------------------------------------------------------------------------------
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 -72.4290 2 -71.8748 3 -72.0474 4 -93.3473 5 -92.9912
6 -93.0753 7 -92.6682 8 -92.6313 9 -92.5639 10 -80.2673
11 -40.2147 12 -40.1360 13 -40.2168 14 -40.0684 15 -40.0811
16 -40.1981 17 -40.3283 18 -40.2075 19 -44.5752 20 -39.6014
21 -39.6165 22 -39.8888 23 -39.7777 24 -39.7561 25 -39.6727
26 -39.7353 27 -39.7242 28 -42.7845 29 -42.5116
E-fermi : -5.0131 XC(G=0): -1.8650 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6199 2.00000
2 -20.2408 2.00000
3 -20.1818 2.00000
4 -19.5184 2.00000
5 -13.6081 2.00000
6 -13.0455 2.00000
7 -12.6865 2.00000
8 -12.6333 2.00000
9 -12.2329 2.00000
10 -11.2881 2.00000
11 -11.1210 2.00000
12 -10.7975 2.00000
13 -9.4020 2.00000
14 -9.2671 2.00000
15 -9.1296 2.00000
16 -8.8421 2.00000
17 -8.7887 2.00000
18 -8.3501 2.00000
19 -8.2573 2.00000
20 -7.9579 2.00000
21 -7.8602 2.00000
22 -7.6662 2.00000
23 -7.4600 2.00000
24 -7.3001 2.00000
25 -7.2712 2.00000
26 -7.1948 2.00000
27 -7.1195 2.00000
28 -6.9599 2.00000
29 -6.9274 2.00000
30 -5.8674 2.00000
31 -5.3819 2.02562
32 -5.1711 1.97480
33 -0.6154 -0.00000
34 -0.3466 -0.00000
35 -0.0779 -0.00000
36 0.0850 -0.00000
37 0.2349 -0.00000
38 0.4137 0.00000
39 0.5094 0.00000
40 0.6677 0.00000
41 0.7185 0.00000
42 0.7715 0.00000
43 0.9011 0.00000
44 0.9324 0.00000
45 1.0359 0.00000
46 1.1176 0.00000
47 1.2041 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6197 2.00000
2 -20.2408 2.00000
3 -20.1818 2.00000
4 -19.5183 2.00000
5 -13.6080 2.00000
6 -13.0454 2.00000
7 -12.6865 2.00000
8 -12.6333 2.00000
9 -12.2327 2.00000
10 -11.2879 2.00000
11 -11.1207 2.00000
12 -10.7973 2.00000
13 -9.4020 2.00000
14 -9.2670 2.00000
15 -9.1295 2.00000
16 -8.8421 2.00000
17 -8.7886 2.00000
18 -8.3501 2.00000
19 -8.2572 2.00000
20 -7.9579 2.00000
21 -7.8603 2.00000
22 -7.6662 2.00000
23 -7.4597 2.00000
24 -7.2998 2.00000
25 -7.2711 2.00000
26 -7.1948 2.00000
27 -7.1194 2.00000
28 -6.9599 2.00000
29 -6.9273 2.00000
30 -5.8672 2.00000
31 -5.3815 2.02575
32 -5.1710 1.97440
33 -0.6238 -0.00000
34 -0.2675 -0.00000
35 -0.0493 -0.00000
36 0.1110 -0.00000
37 0.1691 -0.00000
38 0.4488 0.00000
39 0.5017 0.00000
40 0.6982 0.00000
41 0.7772 0.00000
42 0.7996 0.00000
43 0.8605 0.00000
44 0.9079 0.00000
45 0.9740 0.00000
46 1.0301 0.00000
47 1.1480 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6198 2.00000
2 -20.2408 2.00000
3 -20.1818 2.00000
4 -19.5184 2.00000
5 -13.6080 2.00000
6 -13.0454 2.00000
7 -12.6865 2.00000
8 -12.6332 2.00000
9 -12.2327 2.00000
10 -11.2880 2.00000
11 -11.1208 2.00000
12 -10.7974 2.00000
13 -9.4020 2.00000
14 -9.2670 2.00000
15 -9.1295 2.00000
16 -8.8420 2.00000
17 -8.7885 2.00000
18 -8.3501 2.00000
19 -8.2572 2.00000
20 -7.9578 2.00000
21 -7.8601 2.00000
22 -7.6662 2.00000
23 -7.4598 2.00000
24 -7.3000 2.00000
25 -7.2711 2.00000
26 -7.1949 2.00000
27 -7.1196 2.00000
28 -6.9598 2.00000
29 -6.9274 2.00000
30 -5.8669 2.00000
31 -5.3813 2.02581
32 -5.1708 1.97407
33 -0.6240 -0.00000
34 -0.3387 -0.00000
35 0.0015 -0.00000
36 0.1160 -0.00000
37 0.2530 -0.00000
38 0.3865 0.00000
39 0.5279 0.00000
40 0.5847 0.00000
41 0.6910 0.00000
42 0.7510 0.00000
43 0.8572 0.00000
44 1.0275 0.00000
45 1.0310 0.00000
46 1.1259 0.00000
47 1.1562 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6197 2.00000
2 -20.2408 2.00000
3 -20.1817 2.00000
4 -19.5183 2.00000
5 -13.6079 2.00000
6 -13.0454 2.00000
7 -12.6864 2.00000
8 -12.6332 2.00000
9 -12.2327 2.00000
10 -11.2878 2.00000
11 -11.1207 2.00000
12 -10.7971 2.00000
13 -9.4019 2.00000
14 -9.2669 2.00000
15 -9.1294 2.00000
16 -8.8419 2.00000
17 -8.7885 2.00000
18 -8.3500 2.00000
19 -8.2571 2.00000
20 -7.9578 2.00000
21 -7.8603 2.00000
22 -7.6662 2.00000
23 -7.4597 2.00000
24 -7.2998 2.00000
25 -7.2710 2.00000
26 -7.1949 2.00000
27 -7.1195 2.00000
28 -6.9599 2.00000
29 -6.9274 2.00000
30 -5.8669 2.00000
31 -5.3812 2.02586
32 -5.1707 1.97369
33 -0.6308 -0.00000
34 -0.2746 -0.00000
35 0.0183 -0.00000
36 0.1701 -0.00000
37 0.2186 -0.00000
38 0.4292 0.00000
39 0.5143 0.00000
40 0.5909 0.00000
41 0.7270 0.00000
42 0.8074 0.00000
43 0.8756 0.00000
44 0.9367 0.00000
45 1.0019 0.00000
46 1.0251 0.00000
47 1.0727 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 16.568 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.568 19.893 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.149 -0.002 -0.001 -9.875 -0.004 -0.002
-0.000 -0.000 -0.002 -7.101 -0.008 -0.004 -9.798 -0.013
-0.000 -0.000 -0.001 -0.008 -7.149 -0.002 -0.013 -9.874
0.000 0.001 -9.875 -0.004 -0.002 -12.982 -0.006 -0.002
0.000 0.000 -0.004 -9.798 -0.013 -0.006 -12.863 -0.020
-0.000 -0.000 -0.002 -0.013 -9.874 -0.002 -0.020 -12.981
total augmentation occupancy for first ion, spin component: 1
7.507 -3.432 -0.017 -0.000 0.018 0.003 -0.002 -0.006
-3.432 1.646 0.026 0.004 -0.011 -0.003 0.001 0.004
-0.017 0.026 2.359 0.014 0.023 -0.432 -0.008 -0.006
-0.000 0.004 0.014 2.058 0.055 -0.009 -0.243 -0.033
0.018 -0.011 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 2178.37969 -186.33442 -193.43603 185.90690 -67.52090 23.37320
Hartree 2514.62356 524.00175 500.08295 97.65588 -52.28849 15.24792
E(xc) -230.18114 -230.83700 -230.78106 0.17385 -0.01978 0.11971
Local -5332.96301 -992.00334 -960.18962 -279.92374 120.16467 -33.55916
n-local 108.89846 106.63824 104.37992 1.39714 0.64018 0.34643
augment -20.35191 -20.06217 -20.90090 0.07385 0.22602 -0.27517
Kinetic 772.64155 789.81644 792.13080 -5.16577 -1.23104 -5.23155
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4835105 -3.3112050 -3.2446449 0.1181023 -0.0293479 0.0213961
in kB -2.5838896 -2.4560822 -2.4067114 0.0876022 -0.0217688 0.0158705
external PRESSURE = -2.4822277 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
-----------------------------------------------------------------------------------------------
0.588E+02 0.238E+02 -.186E+02 -.588E+02 -.225E+02 0.189E+02 0.376E-01 -.132E+01 -.304E+00 -.142E-03 0.203E-03 0.459E-04
-.548E+02 -.958E+01 -.280E+02 0.541E+02 0.100E+02 0.267E+02 0.781E+00 -.444E+00 0.125E+01 0.200E-03 0.240E-03 -.182E-03
0.254E+02 0.429E+02 0.665E+02 -.194E+02 -.427E+02 -.599E+02 -.613E+01 -.261E+00 -.660E+01 -.235E-04 -.216E-03 -.963E-04
0.296E+02 -.951E+02 -.101E+03 -.303E+02 0.962E+02 0.103E+03 0.664E+00 -.109E+01 -.250E+01 -.394E-03 -.488E-04 0.155E-03
0.119E+03 -.343E+01 0.200E+02 -.122E+03 0.387E+01 -.204E+02 0.248E+01 -.434E+00 0.380E+00 -.664E-04 0.742E-04 0.340E-04
-.107E+02 0.139E+03 -.139E+02 0.113E+02 -.141E+03 0.141E+02 -.580E+00 0.210E+01 -.224E+00 -.121E-03 -.288E-04 0.563E-04
-.718E+02 0.140E+01 0.120E+03 0.715E+02 -.178E+01 -.122E+03 0.274E+00 0.393E+00 0.222E+01 0.732E-03 0.245E-03 0.399E-03
-.107E+03 -.602E+02 -.334E+02 0.109E+03 0.609E+02 0.335E+02 -.183E+01 -.662E+00 -.109E+00 -.261E-03 -.174E-03 -.820E-04
0.294E+02 0.479E+02 -.127E+03 -.300E+02 -.485E+02 0.129E+03 0.562E+00 0.639E+00 -.235E+01 0.409E-03 0.181E-03 -.210E-03
-.712E+02 -.112E+03 0.808E+02 0.105E+03 0.106E+03 -.676E+02 -.342E+02 0.579E+01 -.132E+02 -.356E-03 0.161E-03 -.177E-03
0.227E+02 -.463E+02 -.139E+02 -.245E+02 0.488E+02 0.142E+02 0.183E+01 -.251E+01 -.354E+00 -.582E-04 0.592E-05 0.214E-04
-.155E+02 -.789E+01 -.473E+02 0.174E+02 0.741E+01 0.498E+02 -.191E+01 0.475E+00 -.252E+01 -.308E-04 0.257E-04 0.414E-04
0.223E+02 -.363E+02 0.388E+01 -.231E+02 0.393E+02 -.395E+01 0.788E+00 -.299E+01 0.649E-01 -.348E-04 0.231E-04 0.401E-05
0.255E+02 0.174E+02 -.262E+02 -.272E+02 -.188E+02 0.284E+02 0.161E+01 0.142E+01 -.223E+01 -.416E-04 0.113E-04 0.179E-04
0.206E+02 0.154E+02 0.368E+02 -.213E+02 -.167E+02 -.395E+02 0.773E+00 0.129E+01 0.267E+01 -.499E-04 0.525E-05 0.170E-04
-.136E+02 0.289E+02 0.286E+02 0.155E+02 -.294E+02 -.309E+02 -.190E+01 0.515E+00 0.233E+01 -.142E-04 -.528E-04 -.358E-04
0.237E+02 0.410E+02 0.574E+00 -.260E+02 -.430E+02 -.756E+00 0.232E+01 0.202E+01 0.187E+00 0.462E-05 -.117E-04 0.144E-04
-.125E+02 0.244E+02 -.367E+02 0.140E+02 -.248E+02 0.393E+02 -.154E+01 0.450E+00 -.265E+01 -.145E-04 -.681E-04 0.647E-04
0.282E+02 -.397E+02 0.970E+02 -.309E+02 0.420E+02 -.104E+03 0.274E+01 -.224E+01 0.747E+01 -.100E-03 0.655E-04 -.155E-03
-.149E+02 -.343E+02 0.359E+02 0.156E+02 0.368E+02 -.375E+02 -.756E+00 -.251E+01 0.157E+01 0.793E-04 0.368E-04 -.883E-05
-.236E+02 0.354E+02 0.314E+02 0.249E+02 -.378E+02 -.327E+02 -.128E+01 0.243E+01 0.134E+01 0.803E-04 0.743E-05 -.143E-04
-.255E+02 -.156E+02 0.278E+02 0.268E+02 0.161E+02 -.304E+02 -.138E+01 -.576E+00 0.265E+01 0.365E-04 -.992E-06 -.365E-04
-.275E+02 0.164E+02 -.247E+02 0.293E+02 -.182E+02 0.264E+02 -.179E+01 0.185E+01 -.164E+01 0.429E-04 -.819E-05 0.649E-05
-.817E+01 -.396E+02 -.222E+02 0.790E+01 0.422E+02 0.237E+02 0.264E+00 -.263E+01 -.152E+01 0.189E-04 -.281E-05 0.419E-04
0.235E+02 -.159E+02 -.285E+02 -.260E+02 0.175E+02 0.289E+02 0.257E+01 -.161E+01 -.444E+00 -.156E-05 0.530E-04 0.519E-04
-.150E+02 0.348E+01 -.448E+02 0.167E+02 -.325E+01 0.473E+02 -.168E+01 -.237E+00 -.250E+01 0.409E-04 0.164E-04 0.470E-04
0.576E+01 0.448E+02 -.144E+02 -.651E+01 -.477E+02 0.141E+02 0.753E+00 0.294E+01 0.366E+00 0.107E-05 -.296E-04 0.375E-04
0.268E+02 0.731E+02 0.406E+02 -.295E+02 -.792E+02 -.433E+02 0.270E+01 0.615E+01 0.272E+01 -.121E-03 -.284E-03 -.142E-03
0.386E+02 -.436E+02 0.479E+01 -.437E+02 0.486E+02 -.393E+01 0.513E+01 -.504E+01 -.865E+00 -.191E-03 0.207E-03 0.118E-04
-----------------------------------------------------------------------------------------------
0.287E+02 -.390E+01 0.148E+02 -.924E-13 0.284E-13 0.249E-13 -.287E+02 0.390E+01 -.148E+02 -.377E-03 0.634E-03 -.723E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.20211 5.59836 6.25103 0.001136 -0.004087 -0.004341
11.30349 5.83774 6.59721 -0.005855 0.000804 -0.009067
9.02276 5.32876 5.00032 -0.045839 -0.002100 -0.006193
5.23389 6.97596 6.49464 0.014530 0.001348 0.001207
2.47500 5.72581 5.96100 0.002357 0.005256 -0.001317
4.87745 3.97653 6.30952 0.002678 0.001712 -0.000970
10.71019 5.62902 4.96239 0.010492 0.006686 0.001099
12.85061 6.57230 6.92300 -0.001075 0.001218 -0.000604
10.33578 5.23139 7.92273 -0.003343 -0.000259 0.005386
6.33159 7.20886 5.25828 0.000413 -0.016979 0.002985
4.35524 8.17029 6.65417 0.008998 -0.006943 -0.001826
6.12038 6.74670 7.66540 0.005447 -0.004191 0.005032
2.11088 7.17162 5.92770 0.000857 0.007144 -0.006728
1.70730 5.03824 7.04123 -0.004043 0.002969 -0.000551
2.10940 5.09301 4.65711 0.001839 -0.000887 -0.000066
5.81074 3.72841 5.16926 -0.001374 -0.003185 -0.003911
3.73859 3.01499 6.21565 -0.000425 -0.001998 0.005274
5.62106 3.76304 7.58565 0.004675 -0.000078 -0.000150
5.98188 7.47065 4.39057 0.014471 -0.003380 0.007948
11.08457 6.86293 4.20476 0.001397 0.000203 0.002092
11.32669 4.43442 4.30756 -0.006472 -0.001152 -0.001168
13.52184 6.84498 5.61454 -0.000069 0.002319 -0.003623
13.72645 5.66600 7.72669 -0.001390 -0.003673 -0.001813
12.71903 7.86139 7.67012 -0.002076 0.001284 0.002058
9.08580 6.01750 8.14258 -0.005577 0.001887 -0.003383
11.18446 5.36146 9.15018 -0.001276 0.000859 0.001898
9.97233 3.79382 7.74344 0.000814 -0.002479 0.001130
8.64438 4.46963 4.61295 0.000658 0.020112 0.010081
8.30259 6.04180 5.11741 0.008051 -0.002410 -0.000480
-----------------------------------------------------------------------------------
total drift: 0.018017 0.007403 0.002213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5993850528 eV
energy without entropy= -134.6177633140 energy(sigma->0) = -134.60551114
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 3.174
3 0.957 2.251 0.013 3.220
4 0.681 0.969 0.260 1.911
5 0.693 0.988 0.166 1.847
6 0.693 0.992 0.164 1.849
7 0.678 0.982 0.241 1.902
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.246 2.941 0.010 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 0.154 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 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
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): 147.050
User time (sec): 145.950
System time (sec): 1.100
Elapsed time (sec): 147.262
Maximum memory used (kb): 1204952.
Average memory used (kb): N/A
Minor page faults: 161921
Major page faults: 0
Voluntary context switches: 2404