./iterations/neb1_max2_image01_iter14_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 22:38:49
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.308 0.445 0.518- 4 1.73 5 1.76 6 1.76
2 0.728 0.506 0.552- 8 1.74 9 1.75 7 1.75
3 0.579 0.459 0.419- 28 1.01 29 1.03 7 1.69
4 0.374 0.561 0.541- 11 1.47 12 1.48 10 1.66 1 1.73
5 0.193 0.456 0.494- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.354 0.310 0.524- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.690 0.487 0.415- 21 1.49 20 1.50 3 1.69 2 1.75
8 0.830 0.567 0.579- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.663 0.456 0.662- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.443 0.590 0.436- 19 0.96 4 1.66
11 0.317 0.660 0.554- 4 1.47
12 0.436 0.542 0.636- 4 1.48
13 0.169 0.576 0.491- 5 1.49
14 0.142 0.399 0.584- 5 1.49
15 0.169 0.403 0.385- 5 1.49
16 0.416 0.290 0.428- 6 1.49
17 0.278 0.230 0.515- 6 1.49
18 0.403 0.292 0.630- 6 1.49
19 0.424 0.603 0.361- 10 0.96
20 0.713 0.591 0.353- 7 1.50
21 0.731 0.389 0.361- 7 1.49
22 0.875 0.590 0.470- 8 1.50
23 0.889 0.492 0.646- 8 1.50
24 0.822 0.675 0.642- 8 1.50
25 0.580 0.521 0.681- 9 1.49
26 0.719 0.466 0.765- 9 1.50
27 0.638 0.336 0.648- 9 1.49
28 0.552 0.389 0.386- 3 1.01
29 0.531 0.520 0.429- 3 1.03
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)
0.308317420 0.445238350 0.518177770
0.727518120 0.506089930 0.552121410
0.579067270 0.458714440 0.419140560
0.374196370 0.561364270 0.541231630
0.193131020 0.455882330 0.494108060
0.353626890 0.310207370 0.523509730
0.689679700 0.487087190 0.415381220
0.830329200 0.567455960 0.579371320
0.662941280 0.455517350 0.662204160
0.442843050 0.590244720 0.436464390
0.316914230 0.660426370 0.553859060
0.436089160 0.541574140 0.635508390
0.169188750 0.576465030 0.491383300
0.142110030 0.398678870 0.584327640
0.169034780 0.403225450 0.385387610
0.415568180 0.289606680 0.428186880
0.277624470 0.230150210 0.515451390
0.403266100 0.292485970 0.629694600
0.424196630 0.603278090 0.360812700
0.712618470 0.591202250 0.352884850
0.731039040 0.388696530 0.360661820
0.874988050 0.590209650 0.470273320
0.888811910 0.491943070 0.646364860
0.821515270 0.674921990 0.641650120
0.579630480 0.521020460 0.681055480
0.719114820 0.466435080 0.764939860
0.638228860 0.335769530 0.647790290
0.551652160 0.389479130 0.385839540
0.531192260 0.519597950 0.428638580
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)
0.30831742 0.44523835 0.51817777
0.72751812 0.50608993 0.55212141
0.57906727 0.45871444 0.41914056
0.37419637 0.56136427 0.54123163
0.19313102 0.45588233 0.49410806
0.35362689 0.31020737 0.52350973
0.68967970 0.48708719 0.41538122
0.83032920 0.56745596 0.57937132
0.66294128 0.45551735 0.66220416
0.44284305 0.59024472 0.43646439
0.31691423 0.66042637 0.55385906
0.43608916 0.54157414 0.63550839
0.16918875 0.57646503 0.49138330
0.14211003 0.39867887 0.58432764
0.16903478 0.40322545 0.38538761
0.41556818 0.28960668 0.42818688
0.27762447 0.23015021 0.51545139
0.40326610 0.29248597 0.62969460
0.42419663 0.60327809 0.36081270
0.71261847 0.59120225 0.35288485
0.73103904 0.38869653 0.36066182
0.87498805 0.59020965 0.47027332
0.88881191 0.49194307 0.64636486
0.82151527 0.67492199 0.64165012
0.57963048 0.52102046 0.68105548
0.71911482 0.46643508 0.76493986
0.63822886 0.33576953 0.64779029
0.55165216 0.38947913 0.38583954
0.53119226 0.51959795 0.42863858
position of ions in cartesian coordinates (Angst):
4.62476130 5.34286020 6.21813324
10.91277180 6.07307916 6.62545692
8.68600905 5.50457328 5.02968672
5.61294555 6.73637124 6.49477956
2.89696530 5.47058796 5.92929672
5.30440335 3.72248844 6.28211676
10.34519550 5.84504628 4.98457464
12.45493800 6.80947152 6.95245584
9.94411920 5.46620820 7.94644992
6.64264575 7.08293664 5.23757268
4.75371345 7.92511644 6.64630872
6.54133740 6.49888968 7.62610068
2.53783125 6.91758036 5.89659960
2.13165045 4.78414644 7.01193168
2.53552170 4.83870540 4.62465132
6.23352270 3.47528016 5.13824256
4.16436705 2.76180252 6.18541668
6.04899150 3.50983164 7.55633520
6.36294945 7.23933708 4.32975240
10.68927705 7.09442700 4.23461820
10.96558560 4.66435836 4.32794184
13.12482075 7.08251580 5.64327984
13.33217865 5.90331684 7.75637832
12.32272905 8.09906388 7.69980144
8.69445720 6.25224552 8.17266576
10.78672230 5.59722096 9.17927832
9.57343290 4.02923436 7.77348348
8.27478240 4.67374956 4.63007448
7.96788390 6.23517540 5.14366296
--------------------------------------------------------------------------------------------------------
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 2427
Maximum index for augmentation-charges 4338 (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) : 0.4101623E+03 (-0.1591195E+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 = 2032.79596079
-Hartree energ DENC = -3541.53069925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.17264437
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02569075
eigenvalues EBANDS = -341.91529364
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.16230306 eV
energy without entropy = 410.18799382 energy(sigma->0) = 410.17086665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4204196E+03 (-0.4015888E+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 = 2032.79596079
-Hartree energ DENC = -3541.53069925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.17264437
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00794502
eigenvalues EBANDS = -762.36857097
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.25733849 eV
energy without entropy = -10.26528351 energy(sigma->0) = -10.25998683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1307151E+03 (-0.1300886E+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 = 2032.79596079
-Hartree energ DENC = -3541.53069925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.17264437
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01063855
eigenvalues EBANDS = -893.08635402
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.97242801 eV
energy without entropy = -140.98306656 energy(sigma->0) = -140.97597419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7922754E+01 (-0.7908312E+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 = 2032.79596079
-Hartree energ DENC = -3541.53069925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.17264437
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01671210
eigenvalues EBANDS = -901.01518154
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.89518198 eV
energy without entropy = -148.91189408 energy(sigma->0) = -148.90075268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1919715E+00 (-0.1918641E+00)
number of electron 63.9999984 magnetization
augmentation part 1.0378271 magnetization
Broyden mixing:
rms(total) = 0.24923E+01 rms(broyden)= 0.24912E+01
rms(prec ) = 0.28061E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3541.53069925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.17264437
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01685190
eigenvalues EBANDS = -901.20729280
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.08715344 eV
energy without entropy = -149.10400534 energy(sigma->0) = -149.09277074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1247100E+02 (-0.3657960E+01)
number of electron 63.9999984 magnetization
augmentation part 0.6044996 magnetization
Broyden mixing:
rms(total) = 0.13269E+01 rms(broyden)= 0.13267E+01
rms(prec ) = 0.14199E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
1.2800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3654.88270003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.93875698
PAW double counting = 3188.56152946 -3089.88217176
entropy T*S EENTRO = 0.01847920
eigenvalues EBANDS = -781.81200235
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.61615628 eV
energy without entropy = -136.63463548 energy(sigma->0) = -136.62231601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1524006E+01 (-0.4744541E+00)
number of electron 63.9999984 magnetization
augmentation part 0.4750249 magnetization
Broyden mixing:
rms(total) = 0.59727E+00 rms(broyden)= 0.59705E+00
rms(prec ) = 0.66008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
1.3198 1.3198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3701.09196386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.78454588
PAW double counting = 5420.55527642 -5322.40151493
entropy T*S EENTRO = 0.01481236
eigenvalues EBANDS = -737.39525872
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.09215062 eV
energy without entropy = -135.10696298 energy(sigma->0) = -135.09708807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6252003E+00 (-0.8625497E-01)
number of electron 63.9999984 magnetization
augmentation part 0.5019143 magnetization
Broyden mixing:
rms(total) = 0.21316E+00 rms(broyden)= 0.21314E+00
rms(prec ) = 0.25561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
2.2167 1.1329 1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3721.55493429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.56998866
PAW double counting = 6295.48751300 -6197.53156762
entropy T*S EENTRO = 0.01681860
eigenvalues EBANDS = -717.89672090
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.46695032 eV
energy without entropy = -134.48376892 energy(sigma->0) = -134.47255652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1726234E+00 (-0.2790826E-01)
number of electron 63.9999984 magnetization
augmentation part 0.5100775 magnetization
Broyden mixing:
rms(total) = 0.56972E-01 rms(broyden)= 0.56923E-01
rms(prec ) = 0.94983E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
2.2276 1.0767 1.2282 1.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3743.89762764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.08906220
PAW double counting = 6744.12444732 -6646.30549224
entropy T*S EENTRO = 0.01765440
eigenvalues EBANDS = -696.76432320
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.29432693 eV
energy without entropy = -134.31198133 energy(sigma->0) = -134.30021173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.2481314E-01 (-0.6620154E-02)
number of electron 63.9999984 magnetization
augmentation part 0.5028235 magnetization
Broyden mixing:
rms(total) = 0.39716E-01 rms(broyden)= 0.39696E-01
rms(prec ) = 0.66486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5780
2.2855 2.2855 0.9507 1.1841 1.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3753.40424626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.45376453
PAW double counting = 6750.48047642 -6652.65690200
entropy T*S EENTRO = 0.01808563
eigenvalues EBANDS = -687.60264433
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26951379 eV
energy without entropy = -134.28759942 energy(sigma->0) = -134.27554233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.9343591E-02 (-0.1282220E-02)
number of electron 63.9999984 magnetization
augmentation part 0.5036690 magnetization
Broyden mixing:
rms(total) = 0.16844E-01 rms(broyden)= 0.16839E-01
rms(prec ) = 0.38898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5386
2.4580 2.4580 0.9956 0.9956 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3758.98242579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.56086976
PAW double counting = 6697.13942768 -6599.27443721
entropy T*S EENTRO = 0.01769625
eigenvalues EBANDS = -682.16325312
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26017020 eV
energy without entropy = -134.27786644 energy(sigma->0) = -134.26606894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) : 0.2797343E-02 (-0.5865792E-03)
number of electron 63.9999984 magnetization
augmentation part 0.5041620 magnetization
Broyden mixing:
rms(total) = 0.13845E-01 rms(broyden)= 0.13843E-01
rms(prec ) = 0.28674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
2.9375 2.6081 0.9480 1.1855 1.1855 1.1771 1.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3763.48476521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.70580981
PAW double counting = 6703.63952494 -6605.76729806
entropy T*S EENTRO = 0.01781878
eigenvalues EBANDS = -677.81041535
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.25737285 eV
energy without entropy = -134.27519164 energy(sigma->0) = -134.26331245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.4034727E-02 (-0.6289960E-03)
number of electron 63.9999984 magnetization
augmentation part 0.5035777 magnetization
Broyden mixing:
rms(total) = 0.10296E-01 rms(broyden)= 0.10292E-01
rms(prec ) = 0.17687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6769
3.6806 2.4561 2.1285 1.1611 1.1611 0.9488 0.9393 0.9393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3767.71495056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.76726259
PAW double counting = 6679.23051779 -6581.34223086
entropy T*S EENTRO = 0.01813032
eigenvalues EBANDS = -673.66208909
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26140758 eV
energy without entropy = -134.27953790 energy(sigma->0) = -134.26745102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5607799E-02 (-0.2669455E-03)
number of electron 63.9999984 magnetization
augmentation part 0.5037749 magnetization
Broyden mixing:
rms(total) = 0.90972E-02 rms(broyden)= 0.90930E-02
rms(prec ) = 0.13067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6561
4.0970 2.3684 2.3684 1.1908 1.1908 0.9143 0.9143 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3769.92797843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.80742288
PAW double counting = 6682.51049198 -6584.62191090
entropy T*S EENTRO = 0.01809736
eigenvalues EBANDS = -671.49509050
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.26701538 eV
energy without entropy = -134.28511274 energy(sigma->0) = -134.27304783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.4605386E-02 (-0.1689308E-03)
number of electron 63.9999984 magnetization
augmentation part 0.5045117 magnetization
Broyden mixing:
rms(total) = 0.43819E-02 rms(broyden)= 0.43776E-02
rms(prec ) = 0.75380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7360
4.9282 2.3333 2.3333 1.2350 1.2350 1.2103 0.9704 0.9704 1.0721 1.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3770.57716815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.80391078
PAW double counting = 6682.40537705 -6584.51947978
entropy T*S EENTRO = 0.01799640
eigenvalues EBANDS = -670.84420930
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27162077 eV
energy without entropy = -134.28961717 energy(sigma->0) = -134.27761957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4256086E-02 (-0.5552622E-04)
number of electron 63.9999984 magnetization
augmentation part 0.5041177 magnetization
Broyden mixing:
rms(total) = 0.40701E-02 rms(broyden)= 0.40682E-02
rms(prec ) = 0.59715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
5.6811 2.7247 2.3495 1.5479 1.2159 1.2159 0.9977 0.9977 1.0119 1.0119
0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3770.98343385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.79724152
PAW double counting = 6686.43342250 -6588.54871043
entropy T*S EENTRO = 0.01802997
eigenvalues EBANDS = -670.43437879
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27587685 eV
energy without entropy = -134.29390682 energy(sigma->0) = -134.28188684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2355955E-02 (-0.1338055E-04)
number of electron 63.9999984 magnetization
augmentation part 0.5042377 magnetization
Broyden mixing:
rms(total) = 0.34846E-02 rms(broyden)= 0.34844E-02
rms(prec ) = 0.48553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8907
6.6597 3.0226 2.2824 1.5891 1.5891 1.0800 1.0800 1.2573 1.2573 0.9516
0.9597 0.9597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3771.12953004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78834196
PAW double counting = 6685.79799461 -6587.91308786
entropy T*S EENTRO = 0.01801714
eigenvalues EBANDS = -670.28192085
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.27823281 eV
energy without entropy = -134.29624995 energy(sigma->0) = -134.28423852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2764075E-02 (-0.4178718E-04)
number of electron 63.9999984 magnetization
augmentation part 0.5043506 magnetization
Broyden mixing:
rms(total) = 0.16266E-02 rms(broyden)= 0.16250E-02
rms(prec ) = 0.24370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9064
6.9864 3.5343 2.3209 2.3209 1.1703 1.1703 1.2021 1.2021 1.0190 1.0190
1.0313 0.9513 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3771.23133767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78239968
PAW double counting = 6685.51276659 -6587.62713839
entropy T*S EENTRO = 0.01806261
eigenvalues EBANDS = -670.17770192
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28099688 eV
energy without entropy = -134.29905949 energy(sigma->0) = -134.28701775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9137235E-03 (-0.1119128E-04)
number of electron 63.9999984 magnetization
augmentation part 0.5041874 magnetization
Broyden mixing:
rms(total) = 0.11882E-02 rms(broyden)= 0.11869E-02
rms(prec ) = 0.16482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
7.5142 3.6678 2.3814 2.3814 1.1549 1.1549 1.3070 1.0303 1.0303 1.1090
1.1090 0.9809 0.9809 0.8760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3771.25935303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78110699
PAW double counting = 6687.13095662 -6589.24618730
entropy T*S EENTRO = 0.01806745
eigenvalues EBANDS = -670.14845357
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28191060 eV
energy without entropy = -134.29997806 energy(sigma->0) = -134.28793309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4387203E-03 (-0.3842000E-05)
number of electron 63.9999984 magnetization
augmentation part 0.5039273 magnetization
Broyden mixing:
rms(total) = 0.13911E-02 rms(broyden)= 0.13908E-02
rms(prec ) = 0.17236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9783
7.8968 4.4284 2.6779 2.3814 1.8305 1.1526 1.1526 1.2140 1.2140 0.9403
0.9403 1.0965 0.9304 0.9304 0.8876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3771.29024510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78212856
PAW double counting = 6687.29120513 -6589.40640232
entropy T*S EENTRO = 0.01807152
eigenvalues EBANDS = -670.11905934
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28234932 eV
energy without entropy = -134.30042085 energy(sigma->0) = -134.28837317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 385
total energy-change (2. order) :-0.4404161E-03 (-0.2999405E-05)
number of electron 63.9999984 magnetization
augmentation part 0.5039285 magnetization
Broyden mixing:
rms(total) = 0.83740E-03 rms(broyden)= 0.83726E-03
rms(prec ) = 0.10250E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0420
8.3726 5.0844 2.9496 2.5052 2.1538 1.1394 1.1394 1.3271 1.1675 1.1675
0.9966 0.9966 0.9647 0.9647 0.9085 0.8348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3771.29999714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78230526
PAW double counting = 6686.28469434 -6588.39969037
entropy T*S EENTRO = 0.01806303
eigenvalues EBANDS = -670.11011709
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28278974 eV
energy without entropy = -134.30085277 energy(sigma->0) = -134.28881075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1329359E-03 (-0.3082179E-05)
number of electron 63.9999984 magnetization
augmentation part 0.5041506 magnetization
Broyden mixing:
rms(total) = 0.51445E-03 rms(broyden)= 0.51382E-03
rms(prec ) = 0.61452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9952
8.4439 5.2314 2.9580 2.4797 1.9921 1.5983 1.1181 1.1181 0.9865 0.9865
1.1711 1.1711 0.9417 0.9252 0.9252 0.9356 0.9356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3771.28285025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78129179
PAW double counting = 6685.49869234 -6587.61350241
entropy T*S EENTRO = 0.01804998
eigenvalues EBANDS = -670.12655636
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28292268 eV
energy without entropy = -134.30097266 energy(sigma->0) = -134.28893934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 329
total energy-change (2. order) :-0.3938142E-04 (-0.5265139E-06)
number of electron 63.9999984 magnetization
augmentation part 0.5041238 magnetization
Broyden mixing:
rms(total) = 0.41185E-03 rms(broyden)= 0.41173E-03
rms(prec ) = 0.46985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0704
8.7265 5.7906 3.3748 2.5771 1.8896 1.8896 1.7147 1.1150 1.1150 1.0155
1.0155 1.1542 1.1542 1.0136 1.0136 0.9602 0.8734 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3771.29349073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78168258
PAW double counting = 6685.96152291 -6588.07651720
entropy T*S EENTRO = 0.01805468
eigenvalues EBANDS = -670.11616653
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28296206 eV
energy without entropy = -134.30101674 energy(sigma->0) = -134.28898029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.3823928E-04 (-0.4026316E-06)
number of electron 63.9999984 magnetization
augmentation part 0.5040806 magnetization
Broyden mixing:
rms(total) = 0.16461E-03 rms(broyden)= 0.16450E-03
rms(prec ) = 0.19102E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0459
8.7885 6.0755 3.2917 2.4565 2.4565 1.7122 1.7122 1.0985 1.0985 1.0159
1.0159 1.1471 1.1471 1.1339 1.1339 0.9594 0.8512 0.8889 0.8889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3771.29820973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78178252
PAW double counting = 6686.07764920 -6588.19255761
entropy T*S EENTRO = 0.01805794
eigenvalues EBANDS = -670.11167485
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28300030 eV
energy without entropy = -134.30105823 energy(sigma->0) = -134.28901961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.6619915E-05 (-0.1487152E-06)
number of electron 63.9999984 magnetization
augmentation part 0.5040806 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2032.79596079
-Hartree energ DENC = -3771.29823564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.78174864
PAW double counting = 6686.13980778 -6588.25467950
entropy T*S EENTRO = 0.01805833
eigenvalues EBANDS = -670.11165875
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.28300692 eV
energy without entropy = -134.30106524 energy(sigma->0) = -134.28902636
--------------------------------------------------------------------------------------------------------
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 -72.5628 2 -71.7397 3 -71.6038 4 -93.4681 5 -93.0918
6 -93.1799 7 -92.4207 8 -92.5210 9 -92.4738 10 -80.6136
11 -40.3257 12 -40.3107 13 -40.3089 14 -40.1677 15 -40.1791
16 -40.3127 17 -40.4043 18 -40.2980 19 -45.0208 20 -39.4540
21 -39.4277 22 -39.7810 23 -39.6747 24 -39.6575 25 -39.6225
26 -39.6409 27 -39.6390 28 -42.6119 29 -41.9854
E-fermi : -4.8493 XC(G=0): -1.8460 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0915 2.00000
2 -20.3367 2.00000
3 -20.0335 2.00000
4 -19.3535 2.00000
5 -14.0726 2.00000
6 -13.1678 2.00000
7 -12.5949 2.00000
8 -12.5494 2.00000
9 -12.4514 2.00000
10 -11.5199 2.00000
11 -11.0671 2.00000
12 -10.7666 2.00000
13 -9.5699 2.00000
14 -9.3319 2.00000
15 -9.2174 2.00000
16 -8.7828 2.00000
17 -8.7111 2.00000
18 -8.3864 2.00000
19 -8.2161 2.00000
20 -8.1222 2.00000
21 -7.8583 2.00000
22 -7.7153 2.00000
23 -7.5839 2.00000
24 -7.4874 2.00000
25 -7.2090 2.00000
26 -7.0493 2.00000
27 -6.9997 2.00000
28 -6.8675 2.00000
29 -6.7098 2.00000
30 -6.0033 2.00000
31 -5.2223 2.02413
32 -5.0079 1.97629
33 -0.6460 -0.00000
34 -0.4009 -0.00000
35 -0.1185 -0.00000
36 0.1329 -0.00000
37 0.3040 -0.00000
38 0.3917 -0.00000
39 0.5410 0.00000
40 0.5951 0.00000
41 0.7024 0.00000
42 0.7888 0.00000
43 0.9199 0.00000
44 0.9748 0.00000
45 1.0491 0.00000
46 1.1266 0.00000
47 1.2206 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.0913 2.00000
2 -20.3366 2.00000
3 -20.0335 2.00000
4 -19.3534 2.00000
5 -14.0725 2.00000
6 -13.1678 2.00000
7 -12.5949 2.00000
8 -12.5494 2.00000
9 -12.4513 2.00000
10 -11.5197 2.00000
11 -11.0669 2.00000
12 -10.7664 2.00000
13 -9.5697 2.00000
14 -9.3318 2.00000
15 -9.2173 2.00000
16 -8.7827 2.00000
17 -8.7110 2.00000
18 -8.3864 2.00000
19 -8.2159 2.00000
20 -8.1222 2.00000
21 -7.8583 2.00000
22 -7.7152 2.00000
23 -7.5838 2.00000
24 -7.4872 2.00000
25 -7.2089 2.00000
26 -7.0493 2.00000
27 -6.9996 2.00000
28 -6.8674 2.00000
29 -6.7097 2.00000
30 -6.0031 2.00000
31 -5.2220 2.02425
32 -5.0078 1.97606
33 -0.6543 -0.00000
34 -0.3342 -0.00000
35 -0.0733 -0.00000
36 0.1331 -0.00000
37 0.2327 -0.00000
38 0.4451 -0.00000
39 0.5101 0.00000
40 0.6704 0.00000
41 0.7836 0.00000
42 0.8057 0.00000
43 0.8346 0.00000
44 0.9482 0.00000
45 0.9566 0.00000
46 1.0473 0.00000
47 1.2230 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0914 2.00000
2 -20.3366 2.00000
3 -20.0335 2.00000
4 -19.3535 2.00000
5 -14.0724 2.00000
6 -13.1678 2.00000
7 -12.5948 2.00000
8 -12.5494 2.00000
9 -12.4513 2.00000
10 -11.5199 2.00000
11 -11.0669 2.00000
12 -10.7665 2.00000
13 -9.5698 2.00000
14 -9.3318 2.00000
15 -9.2173 2.00000
16 -8.7826 2.00000
17 -8.7109 2.00000
18 -8.3864 2.00000
19 -8.2160 2.00000
20 -8.1222 2.00000
21 -7.8582 2.00000
22 -7.7152 2.00000
23 -7.5838 2.00000
24 -7.4872 2.00000
25 -7.2089 2.00000
26 -7.0494 2.00000
27 -6.9998 2.00000
28 -6.8677 2.00000
29 -6.7096 2.00000
30 -6.0028 2.00000
31 -5.2219 2.02428
32 -5.0075 1.97541
33 -0.6538 -0.00000
34 -0.4079 -0.00000
35 -0.0111 -0.00000
36 0.1478 -0.00000
37 0.2904 -0.00000
38 0.4286 -0.00000
39 0.4895 0.00000
40 0.6083 0.00000
41 0.6690 0.00000
42 0.7674 0.00000
43 0.8535 0.00000
44 1.0323 0.00000
45 1.0757 0.00000
46 1.0878 0.00000
47 1.1905 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.0913 2.00000
2 -20.3366 2.00000
3 -20.0335 2.00000
4 -19.3534 2.00000
5 -14.0724 2.00000
6 -13.1678 2.00000
7 -12.5948 2.00000
8 -12.5493 2.00000
9 -12.4513 2.00000
10 -11.5197 2.00000
11 -11.0668 2.00000
12 -10.7662 2.00000
13 -9.5696 2.00000
14 -9.3317 2.00000
15 -9.2172 2.00000
16 -8.7826 2.00000
17 -8.7108 2.00000
18 -8.3863 2.00000
19 -8.2159 2.00000
20 -8.1222 2.00000
21 -7.8582 2.00000
22 -7.7152 2.00000
23 -7.5838 2.00000
24 -7.4871 2.00000
25 -7.2088 2.00000
26 -7.0494 2.00000
27 -6.9997 2.00000
28 -6.8676 2.00000
29 -6.7095 2.00000
30 -6.0028 2.00000
31 -5.2217 2.02435
32 -5.0075 1.97523
33 -0.6607 -0.00000
34 -0.3543 -0.00000
35 0.0425 -0.00000
36 0.1495 -0.00000
37 0.2949 -0.00000
38 0.4330 -0.00000
39 0.5069 0.00000
40 0.5910 0.00000
41 0.7207 0.00000
42 0.8283 0.00000
43 0.8593 0.00000
44 0.9498 0.00000
45 0.9585 0.00000
46 1.0426 0.00000
47 1.1000 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
13.816 16.588 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.588 19.917 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 -7.165 -0.003 -0.001 -9.900 -0.005 -0.001
-0.000 -0.000 -0.003 -7.116 -0.009 -0.005 -9.823 -0.014
-0.000 -0.000 -0.001 -0.009 -7.164 -0.001 -0.014 -9.898
0.000 0.000 -9.900 -0.005 -0.001 -13.022 -0.008 -0.002
-0.000 -0.000 -0.005 -9.823 -0.014 -0.008 -12.902 -0.021
-0.000 -0.000 -0.001 -0.014 -9.898 -0.002 -0.021 -13.018
total augmentation occupancy for first ion, spin component: 1
7.537 -3.451 0.005 0.020 0.013 -0.003 -0.007 -0.005
-3.451 1.657 0.008 -0.014 -0.007 0.001 0.005 0.003
0.005 0.008 2.369 0.017 0.023 -0.435 -0.011 -0.006
0.020 -0.014 0.017 2.063 0.057 -0.011 -0.245 -0.034
0.013 -0.007 0.023 0.057 2.349 -0.006 -0.034 -0.428
-0.003 0.001 -0.435 -0.011 -0.006 0.088 0.003 0.002
-0.007 0.005 -0.011 -0.245 -0.034 0.003 0.034 0.010
-0.005 0.003 -0.006 -0.034 -0.428 0.002 0.010 0.085
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2147.53708 -43.80337 -70.93974 227.39097 -68.23115 45.68355
Hartree 2476.31077 670.56442 624.42667 137.13164 -55.23069 38.33174
E(xc) -230.61338 -231.41617 -231.36139 0.07976 0.01168 0.09503
Local -5264.72120 -1283.24373 -1203.89851 -358.58345 125.37533 -79.76244
n-local 108.75349 106.82818 104.35808 1.95830 0.52660 0.69496
augment -20.24874 -19.95507 -21.03570 -0.08386 0.14103 -0.26903
Kinetic 778.83285 793.79687 790.42518 -9.43611 -2.15914 -5.16515
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.3201547 -1.7595837 -2.5561181 -1.5427637 0.4336573 -0.3913395
in kB 0.9792231 -1.3051690 -1.8959974 -1.1443430 0.3216647 -0.2902756
external PRESSURE = -0.7406478 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
-----------------------------------------------------------------------------------------------
0.801E+02 0.323E+02 -.188E+02 -.801E+02 -.314E+02 0.186E+02 -.898E-01 -.878E+00 0.220E+00 -.177E-03 0.443E-04 -.116E-03
-.766E+02 -.133E+02 -.317E+02 0.755E+02 0.139E+02 0.303E+02 0.117E+01 -.609E+00 0.145E+01 0.134E-03 -.118E-04 0.154E-03
-.175E+02 0.633E+02 0.779E+02 0.219E+02 -.619E+02 -.704E+02 -.429E+01 -.150E+01 -.744E+01 -.232E-03 -.346E-03 -.579E-03
0.518E+02 -.911E+02 -.111E+03 -.529E+02 0.925E+02 0.114E+03 0.985E+00 -.132E+01 -.263E+01 -.488E-03 -.302E-03 0.720E-04
0.138E+03 -.772E+00 0.187E+02 -.141E+03 0.124E+01 -.191E+02 0.244E+01 -.486E+00 0.414E+00 0.165E-03 -.642E-05 0.570E-04
0.928E+00 0.147E+03 -.152E+02 -.341E+00 -.149E+03 0.154E+02 -.584E+00 0.221E+01 -.282E+00 -.227E-03 0.229E-03 -.401E-05
-.967E+02 -.902E+00 0.123E+03 0.953E+02 -.276E+00 -.126E+03 0.164E+01 0.109E+01 0.223E+01 0.477E-03 0.111E-03 0.147E-03
-.124E+03 -.617E+02 -.335E+02 0.126E+03 0.622E+02 0.335E+02 -.160E+01 -.552E+00 -.284E-02 -.486E-04 -.534E-04 0.690E-04
0.137E+02 0.469E+02 -.134E+03 -.142E+02 -.475E+02 0.136E+03 0.539E+00 0.582E+00 -.237E+01 0.269E-03 0.164E-03 0.724E-06
-.719E+01 -.160E+03 0.835E+02 0.357E+02 0.162E+03 -.679E+02 -.287E+02 -.152E+01 -.154E+02 -.508E-03 0.304E-03 -.703E-03
0.273E+02 -.473E+02 -.152E+02 -.294E+02 0.501E+02 0.157E+02 0.184E+01 -.264E+01 -.305E+00 -.482E-04 0.109E-04 0.379E-05
-.964E+01 -.782E+01 -.492E+02 0.117E+02 0.733E+01 0.517E+02 -.204E+01 0.512E+00 -.248E+01 -.345E-04 -.458E-05 0.357E-04
0.270E+02 -.352E+02 0.354E+01 -.278E+02 0.382E+02 -.361E+01 0.782E+00 -.300E+01 0.626E-01 -.372E-04 -.156E-04 0.859E-05
0.307E+02 0.171E+02 -.261E+02 -.324E+02 -.185E+02 0.283E+02 0.160E+01 0.141E+01 -.224E+01 -.133E-04 0.234E-04 -.853E-05
0.244E+02 0.156E+02 0.362E+02 -.252E+02 -.169E+02 -.389E+02 0.767E+00 0.129E+01 0.268E+01 -.996E-05 0.469E-05 0.436E-04
-.112E+02 0.327E+02 0.291E+02 0.131E+02 -.332E+02 -.314E+02 -.189E+01 0.535E+00 0.233E+01 -.282E-04 -.104E-04 -.388E-04
0.261E+02 0.415E+02 0.532E+00 -.284E+02 -.435E+02 -.717E+00 0.232E+01 0.202E+01 0.194E+00 -.841E-05 0.154E-04 0.351E-05
-.103E+02 0.268E+02 -.373E+02 0.118E+02 -.272E+02 0.400E+02 -.156E+01 0.453E+00 -.266E+01 -.313E-04 -.270E-04 0.463E-04
0.296E+02 -.343E+02 0.105E+03 -.322E+02 0.359E+02 -.113E+03 0.224E+01 -.143E+01 0.813E+01 -.880E-04 0.451E-04 -.206E-03
-.182E+02 -.355E+02 0.365E+02 0.189E+02 0.380E+02 -.381E+02 -.685E+00 -.252E+01 0.154E+01 0.354E-04 0.185E-04 -.700E-04
-.277E+02 0.354E+02 0.321E+02 0.292E+02 -.380E+02 -.335E+02 -.126E+01 0.246E+01 0.137E+01 0.373E-04 -.495E-06 -.640E-04
-.305E+02 -.154E+02 0.273E+02 0.319E+02 0.160E+02 -.300E+02 -.138E+01 -.572E+00 0.265E+01 0.867E-04 0.156E-04 -.270E-04
-.321E+02 0.158E+02 -.237E+02 0.339E+02 -.176E+02 0.253E+02 -.178E+01 0.184E+01 -.163E+01 0.858E-04 0.159E-04 0.461E-04
-.112E+02 -.395E+02 -.220E+02 0.110E+02 0.421E+02 0.235E+02 0.266E+00 -.262E+01 -.151E+01 0.549E-04 0.287E-04 0.758E-04
0.189E+02 -.173E+02 -.326E+02 -.214E+02 0.189E+02 0.330E+02 0.254E+01 -.160E+01 -.458E+00 0.249E-05 0.220E-04 0.829E-04
-.175E+02 0.313E+01 -.456E+02 0.192E+02 -.290E+01 0.481E+02 -.166E+01 -.238E+00 -.250E+01 0.226E-04 0.203E-04 0.979E-04
0.184E+01 0.455E+02 -.164E+02 -.260E+01 -.484E+02 0.161E+02 0.764E+00 0.293E+01 0.362E+00 -.115E-04 -.334E-04 0.651E-04
0.229E+02 0.748E+02 0.457E+02 -.258E+02 -.812E+02 -.486E+02 0.302E+01 0.604E+01 0.285E+01 -.997E-04 -.171E-03 -.146E-03
0.169E+02 -.347E+02 0.908E+01 -.213E+02 0.392E+02 -.828E+01 0.470E+01 -.479E+01 -.785E+00 -.104E-03 0.830E-04 -.566E-04
-----------------------------------------------------------------------------------------------
0.199E+02 0.290E+01 0.162E+02 0.711E-13 0.114E-12 -.497E-13 -.199E+02 -.290E+01 -.162E+02 -.825E-03 0.174E-03 -.101E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62476 5.34286 6.21813 -0.056158 -0.036196 0.029976
10.91277 6.07308 6.62546 0.062376 -0.005090 0.030717
8.68601 5.50457 5.02969 0.039580 -0.049973 0.079622
5.61295 6.73637 6.49478 -0.176502 0.076132 -0.022096
2.89697 5.47059 5.92930 -0.059136 -0.019158 -0.015989
5.30440 3.72249 6.28212 0.001728 -0.025253 0.000288
10.34520 5.84505 4.98457 0.215166 -0.089263 -0.026974
12.45494 6.80947 6.95246 0.049514 0.020311 0.016753
9.94412 5.46621 7.94645 0.016482 -0.016456 -0.012839
6.64265 7.08294 5.23757 -0.245406 0.496716 0.130533
4.75371 7.92512 6.64631 -0.271634 0.115888 0.212816
6.54134 6.49889 7.62610 -0.013116 0.019649 -0.004256
2.53783 6.91758 5.89660 -0.001227 -0.002718 -0.008181
2.13165 4.78415 7.01193 -0.007158 0.002611 -0.007175
2.53552 4.83871 4.62465 -0.003327 -0.007053 -0.000646
6.23352 3.47528 5.13824 -0.018237 -0.004481 -0.005301
4.16437 2.76180 6.18542 0.005978 0.008453 0.010222
6.04899 3.50983 7.55634 0.004485 0.004365 0.003023
6.36295 7.23934 4.32975 -0.332337 0.123584 -0.234110
10.68928 7.09443 4.23462 0.026310 -0.012068 -0.005835
10.96559 4.66436 4.32794 0.240682 -0.071251 -0.065562
13.12482 7.08252 5.64328 0.004351 0.007258 0.004666
13.33218 5.90332 7.75638 0.010559 0.009559 -0.000873
12.32273 8.09906 7.69980 0.004918 -0.002654 0.003198
8.69446 6.25225 8.17267 0.041367 -0.004713 0.001728
10.78672 5.59722 9.17928 0.005968 -0.002420 -0.006759
9.57343 4.02923 7.77348 0.006145 0.000856 0.009843
8.27478 4.67375 4.63007 0.119934 -0.319834 -0.128758
7.96788 6.23518 5.14366 0.328698 -0.216803 0.011968
-----------------------------------------------------------------------------------
total drift: 0.014011 0.000938 -0.015133
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.2830069176 eV
energy without entropy= -134.3010652443 energy(sigma->0) = -134.28902636
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.968 2.198 0.006 3.172
2 0.970 2.201 0.006 3.176
3 0.964 2.263 0.013 3.239
4 0.684 0.979 0.266 1.929
5 0.693 0.988 0.166 1.848
6 0.693 0.991 0.164 1.848
7 0.680 0.994 0.248 1.923
8 0.690 0.993 0.171 1.854
9 0.690 0.987 0.170 1.847
10 1.242 2.976 0.010 4.227
11 0.153 0.001 0.000 0.154
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 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.155 0.006 0.000 0.162
20 0.151 0.001 0.000 0.152
21 0.153 0.001 0.000 0.154
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.151 0.001 0.000 0.152
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.162 0.004 0.000 0.167
29 0.152 0.005 0.000 0.157
--------------------------------------------------
tot 11.16 15.59 1.22 27.97
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): 23.339
User time (sec): 22.040
System time (sec): 1.299
Elapsed time (sec): 23.443
Maximum memory used (kb): 1205592.
Average memory used (kb): N/A
Minor page faults: 165800
Major page faults: 0
Voluntary context switches: 344