./neb0_image05_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 22:27:57
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 0.601 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 1.50 22 1.50 24 1.50 2 1.74
9 0.689 0.436 0.660- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.422 0.601 0.438- 19 0.97 4 1.67
11 0.290 0.681 0.555- 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 1.50
24 0.848 0.655 0.639- 8 1.50
25 0.606 0.501 0.678- 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 0.373 0.384- 3 1.02
29 0.553 0.504 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)
0.280133310 0.466581450 0.520912430
0.753559360 0.486466960 0.549756180
0.601458980 0.444104020 0.416673010
0.348978010 0.581313450 0.541279720
0.164986850 0.477227270 0.496725090
0.325151540 0.331415470 0.525782770
0.713985540 0.469063380 0.413528980
0.856714440 0.547671780 0.576871340
0.689066780 0.435941510 0.660229820
0.422187870 0.600508930 0.438210940
0.290400760 0.680779470 0.554522540
0.408017080 0.562204760 0.638812360
0.140694220 0.597764380 0.493882200
0.113747710 0.419941890 0.586731020
0.140604780 0.424444040 0.388124550
0.387330610 0.310672320 0.430723920
0.249222270 0.251266250 0.518061360
0.374733080 0.313615480 0.632109460
0.398883660 0.622548710 0.365972380
0.739025970 0.571884040 0.350416860
0.755062080 0.369529490 0.358951050
0.901488220 0.570419430 0.467849280
0.915105560 0.472098460 0.643853090
0.847950510 0.655084610 0.639194260
0.605705930 0.501448260 0.678499110
0.745647370 0.446768850 0.762521350
0.664875110 0.316106650 0.645310260
0.576232910 0.372530050 0.384455920
0.553483430 0.503567000 0.426459320
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)
0.28013331 0.46658145 0.52091243
0.75355936 0.48646696 0.54975618
0.60145898 0.44410402 0.41667301
0.34897801 0.58131345 0.54127972
0.16498685 0.47722727 0.49672509
0.32515154 0.33141547 0.52578277
0.71398554 0.46906338 0.41352898
0.85671444 0.54767178 0.57687134
0.68906678 0.43594151 0.66022982
0.42218787 0.60050893 0.43821094
0.29040076 0.68077947 0.55452254
0.40801708 0.56220476 0.63881236
0.14069422 0.59776438 0.49388220
0.11374771 0.41994189 0.58673102
0.14060478 0.42444404 0.38812455
0.38733061 0.31067232 0.43072392
0.24922227 0.25126625 0.51806136
0.37473308 0.31361548 0.63210946
0.39888366 0.62254871 0.36597238
0.73902597 0.57188404 0.35041686
0.75506208 0.36952949 0.35895105
0.90148822 0.57041943 0.46784928
0.91510556 0.47209846 0.64385309
0.84795051 0.65508461 0.63919426
0.60570593 0.50144826 0.67849911
0.74564737 0.44676885 0.76252135
0.66487511 0.31610665 0.64531026
0.57623291 0.37253005 0.38445592
0.55348343 0.50356700 0.42645932
position of ions in cartesian coordinates (Angst):
4.20199965 5.59897740 6.25094916
11.30339040 5.83760352 6.59707416
9.02188470 5.32924824 5.00007612
5.23467015 6.97576140 6.49535664
2.47480275 5.72672724 5.96070108
4.87727310 3.97698564 6.30939324
10.70978310 5.62876056 4.96234776
12.85071660 6.57206136 6.92245608
10.33600170 5.23129812 7.92275784
6.33281805 7.20610716 5.25853128
4.35601140 8.16935364 6.65427048
6.12025620 6.74645712 7.66574832
2.11041330 7.17317256 5.92658640
1.70621565 5.03930268 7.04077224
2.10907170 5.09332848 4.65749460
5.80995915 3.72806784 5.16868704
3.73833405 3.01519500 6.21673632
5.62099620 3.76338576 7.58531352
5.98325490 7.47058452 4.39166856
11.08538955 6.86260848 4.20500232
11.32593120 4.43435388 4.30741260
13.52232330 6.84503316 5.61419136
13.72658340 5.66518152 7.72623708
12.71925765 7.86101532 7.67033112
9.08558895 6.01737912 8.14198932
11.18471055 5.36122620 9.15025620
9.97312665 3.79327980 7.74372312
8.64349365 4.47036060 4.61347104
8.30225145 6.04280400 5.11751184
--------------------------------------------------------------------------------------------------------
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 4333 (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) : 0.4044605E+03 (-0.1590919E+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 = 1798.97364336
-Hartree energ DENC = -3312.61996539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53288571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02000582
eigenvalues EBANDS = -342.07139572
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.46054368 eV
energy without entropy = 404.48054950 energy(sigma->0) = 404.46721229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4175618E+03 (-0.3987440E+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 = 1798.97364336
-Hartree energ DENC = -3312.61996539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53288571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00289944
eigenvalues EBANDS = -759.65610187
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.10125721 eV
energy without entropy = -13.10415665 energy(sigma->0) = -13.10222369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1271192E+03 (-0.1264701E+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 = 1798.97364336
-Hartree energ DENC = -3312.61996539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53288571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01472133
eigenvalues EBANDS = -886.78711690
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.22045034 eV
energy without entropy = -140.23517167 energy(sigma->0) = -140.22535745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8761275E+01 (-0.8741954E+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 = 1798.97364336
-Hartree energ DENC = -3312.61996539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53288571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01926862
eigenvalues EBANDS = -895.55293910
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98172525 eV
energy without entropy = -149.00099387 energy(sigma->0) = -148.98814813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2416130E+00 (-0.2414979E+00)
number of electron 63.9999990 magnetization
augmentation part 1.0280597 magnetization
Broyden mixing:
rms(total) = 0.24766E+01 rms(broyden)= 0.24754E+01
rms(prec ) = 0.27903E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3312.61996539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53288571
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01957467
eigenvalues EBANDS = -895.79485817
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22333828 eV
energy without entropy = -149.24291295 energy(sigma->0) = -149.22986317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1237115E+02 (-0.3729602E+01)
number of electron 63.9999989 magnetization
augmentation part 0.5838919 magnetization
Broyden mixing:
rms(total) = 0.13072E+01 rms(broyden)= 0.13070E+01
rms(prec ) = 0.13996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
1.2676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3426.01678109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.37166232
PAW double counting = 3164.42878536 -3065.72749375
entropy T*S EENTRO = 0.02598987
eigenvalues EBANDS = -776.55398831
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.85219081 eV
energy without entropy = -136.87818068 energy(sigma->0) = -136.86085410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1457446E+01 (-0.4730668E+00)
number of electron 63.9999989 magnetization
augmentation part 0.4623003 magnetization
Broyden mixing:
rms(total) = 0.60022E+00 rms(broyden)= 0.60002E+00
rms(prec ) = 0.66259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3274
1.2516 1.4032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3470.12885693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.12846536
PAW double counting = 5299.01412850 -5200.79512759
entropy T*S EENTRO = 0.02242126
eigenvalues EBANDS = -734.25541020
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.39474480 eV
energy without entropy = -135.41716607 energy(sigma->0) = -135.40221856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6293219E+00 (-0.9295939E-01)
number of electron 63.9999989 magnetization
augmentation part 0.4933553 magnetization
Broyden mixing:
rms(total) = 0.20880E+00 rms(broyden)= 0.20878E+00
rms(prec ) = 0.24954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.2261 1.1141 1.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3490.82426263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.98973372
PAW double counting = 6193.75501812 -6095.73708157
entropy T*S EENTRO = 0.01955264
eigenvalues EBANDS = -714.58801802
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.76542293 eV
energy without entropy = -134.78497558 energy(sigma->0) = -134.77194048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1563471E+00 (-0.2857609E-01)
number of electron 63.9999990 magnetization
augmentation part 0.4985968 magnetization
Broyden mixing:
rms(total) = 0.59493E-01 rms(broyden)= 0.59446E-01
rms(prec ) = 0.95360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
2.2097 1.1549 1.1549 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3512.28739806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.48373261
PAW double counting = 6654.52004946 -6556.63932628
entropy T*S EENTRO = 0.01821930
eigenvalues EBANDS = -694.32398766
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60907583 eV
energy without entropy = -134.62729514 energy(sigma->0) = -134.61514893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1984929E-01 (-0.4880271E-02)
number of electron 63.9999990 magnetization
augmentation part 0.4926937 magnetization
Broyden mixing:
rms(total) = 0.40305E-01 rms(broyden)= 0.40287E-01
rms(prec ) = 0.68664E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4612
2.0040 2.0040 0.9584 1.1697 1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3519.36196810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.75720374
PAW double counting = 6652.28213277 -6554.39396964
entropy T*S EENTRO = 0.01765379
eigenvalues EBANDS = -687.50991390
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58922655 eV
energy without entropy = -134.60688033 energy(sigma->0) = -134.59511114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.9448258E-02 (-0.9756055E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4921292 magnetization
Broyden mixing:
rms(total) = 0.17024E-01 rms(broyden)= 0.17019E-01
rms(prec ) = 0.42892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
2.4913 2.4913 1.0047 1.0047 1.1263 1.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3524.91517737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.90406861
PAW double counting = 6613.68996316 -6515.76813053
entropy T*S EENTRO = 0.01882470
eigenvalues EBANDS = -682.12896167
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57977829 eV
energy without entropy = -134.59860299 energy(sigma->0) = -134.58605319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5453988E-02 (-0.7729544E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4920658 magnetization
Broyden mixing:
rms(total) = 0.12836E-01 rms(broyden)= 0.12835E-01
rms(prec ) = 0.27877E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6130
2.9964 2.5673 0.9560 1.2176 1.2176 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3531.41616489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.10758535
PAW double counting = 6601.11841702 -6503.17907026
entropy T*S EENTRO = 0.01873013
eigenvalues EBANDS = -675.84345644
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57432430 eV
energy without entropy = -134.59305443 energy(sigma->0) = -134.58056768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.4552674E-02 (-0.6445062E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4915099 magnetization
Broyden mixing:
rms(total) = 0.10427E-01 rms(broyden)= 0.10422E-01
rms(prec ) = 0.17503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6865
3.6280 2.3105 2.3105 0.9594 1.0757 1.0757 1.0662 1.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3535.64470750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16390194
PAW double counting = 6575.61512346 -6477.66276054
entropy T*S EENTRO = 0.01787803
eigenvalues EBANDS = -671.68794716
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57887697 eV
energy without entropy = -134.59675500 energy(sigma->0) = -134.58483632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6292472E-02 (-0.2323808E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4921897 magnetization
Broyden mixing:
rms(total) = 0.51606E-02 rms(broyden)= 0.51578E-02
rms(prec ) = 0.91823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8345
5.0255 2.6391 2.2508 1.2374 1.2374 0.9827 0.9827 1.0773 1.0773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3537.89204905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19993402
PAW double counting = 6581.51050704 -6483.55882537
entropy T*S EENTRO = 0.01834399
eigenvalues EBANDS = -669.48271487
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58516945 eV
energy without entropy = -134.60351344 energy(sigma->0) = -134.59128411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4587117E-02 (-0.1239198E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4925550 magnetization
Broyden mixing:
rms(total) = 0.47410E-02 rms(broyden)= 0.47384E-02
rms(prec ) = 0.70457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
5.4852 2.5785 2.2825 1.2075 1.2075 0.9891 1.0099 1.0099 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3538.71782072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19325659
PAW double counting = 6577.67645598 -6479.72436378
entropy T*S EENTRO = 0.01864097
eigenvalues EBANDS = -668.65556039
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58975656 eV
energy without entropy = -134.60839753 energy(sigma->0) = -134.59597022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3184391E-02 (-0.2976908E-04)
number of electron 63.9999990 magnetization
augmentation part 0.4923556 magnetization
Broyden mixing:
rms(total) = 0.24818E-02 rms(broyden)= 0.24811E-02
rms(prec ) = 0.44735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9499
6.5097 3.0020 2.2912 2.1054 1.2654 1.2654 1.0566 1.0566 1.0654 0.9156
0.9156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3538.82724548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18634741
PAW double counting = 6581.86922256 -6483.91750924
entropy T*S EENTRO = 0.01841667
eigenvalues EBANDS = -668.54180766
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59294095 eV
energy without entropy = -134.61135763 energy(sigma->0) = -134.59907984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4143281E-02 (-0.5601924E-04)
number of electron 63.9999990 magnetization
augmentation part 0.4921545 magnetization
Broyden mixing:
rms(total) = 0.18903E-02 rms(broyden)= 0.18894E-02
rms(prec ) = 0.27543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9790
7.1715 3.4680 2.3549 2.3549 1.0138 1.0138 1.1804 1.1804 1.0514 0.9340
1.0125 1.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3538.98776993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17480958
PAW double counting = 6585.95897238 -6488.00807385
entropy T*S EENTRO = 0.01832745
eigenvalues EBANDS = -668.37298467
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59708423 eV
energy without entropy = -134.61541168 energy(sigma->0) = -134.60319338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1030592E-02 (-0.6930844E-05)
number of electron 63.9999990 magnetization
augmentation part 0.4919746 magnetization
Broyden mixing:
rms(total) = 0.16627E-02 rms(broyden)= 0.16625E-02
rms(prec ) = 0.22186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0109
7.7018 3.4894 2.3589 2.3589 1.0775 1.0775 1.3936 1.3936 1.2361 1.2361
0.9475 0.9475 0.9234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3539.06325074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17479879
PAW double counting = 6585.74634286 -6487.79608892
entropy T*S EENTRO = 0.01839642
eigenvalues EBANDS = -668.29794803
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59811483 eV
energy without entropy = -134.61651125 energy(sigma->0) = -134.60424697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 497
total energy-change (2. order) :-0.8844201E-03 (-0.1210221E-04)
number of electron 63.9999990 magnetization
augmentation part 0.4920269 magnetization
Broyden mixing:
rms(total) = 0.12069E-02 rms(broyden)= 0.12059E-02
rms(prec ) = 0.15264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0519
8.0268 4.1683 2.5461 2.5461 1.9133 1.0497 1.0497 1.1915 1.1915 1.2116
0.9383 0.9383 0.9777 0.9777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3539.07621482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17423932
PAW double counting = 6582.33770702 -6484.38704037
entropy T*S EENTRO = 0.01849381
eigenvalues EBANDS = -668.28581901
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59899925 eV
energy without entropy = -134.61749306 energy(sigma->0) = -134.60516385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3353144E-03 (-0.2494938E-05)
number of electron 63.9999990 magnetization
augmentation part 0.4921175 magnetization
Broyden mixing:
rms(total) = 0.98741E-03 rms(broyden)= 0.98724E-03
rms(prec ) = 0.11517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0428
8.1183 4.7250 2.7599 2.4106 2.0255 1.1097 1.1097 1.2292 1.2292 1.1043
1.1043 0.9917 0.9457 0.9457 0.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3539.06667625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17342924
PAW double counting = 6582.00174233 -6484.05070568
entropy T*S EENTRO = 0.01845071
eigenvalues EBANDS = -668.29520970
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59933456 eV
energy without entropy = -134.61778527 energy(sigma->0) = -134.60548480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8784444E-04 (-0.1403862E-05)
number of electron 63.9999990 magnetization
augmentation part 0.4921616 magnetization
Broyden mixing:
rms(total) = 0.47319E-03 rms(broyden)= 0.47271E-03
rms(prec ) = 0.57421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0414
8.2949 5.0822 2.8138 2.3934 1.8242 1.3999 1.3999 1.1210 1.1210 1.0863
1.0863 0.9290 0.9862 0.9862 1.0693 1.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3539.07121979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17361769
PAW double counting = 6582.27016255 -6484.31898042
entropy T*S EENTRO = 0.01841949
eigenvalues EBANDS = -668.29105671
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59942240 eV
energy without entropy = -134.61784189 energy(sigma->0) = -134.60556223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7010383E-04 (-0.5578065E-06)
number of electron 63.9999990 magnetization
augmentation part 0.4921075 magnetization
Broyden mixing:
rms(total) = 0.20107E-03 rms(broyden)= 0.20085E-03
rms(prec ) = 0.27749E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0803
8.6901 5.6227 3.0346 2.4865 1.9256 1.9256 1.1279 1.1279 1.0735 1.0735
1.1849 1.1849 1.0845 1.0845 0.9606 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3539.08049820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17395083
PAW double counting = 6582.83343980 -6484.88242086
entropy T*S EENTRO = 0.01840431
eigenvalues EBANDS = -668.28200318
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59949251 eV
energy without entropy = -134.61789682 energy(sigma->0) = -134.60562728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4198915E-04 (-0.3377335E-06)
number of electron 63.9999990 magnetization
augmentation part 0.4920609 magnetization
Broyden mixing:
rms(total) = 0.25262E-03 rms(broyden)= 0.25254E-03
rms(prec ) = 0.29221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0531
8.6735 5.8254 3.1089 2.5501 2.1795 1.2143 1.2143 1.4077 1.4077 1.1022
1.1022 1.2087 1.2087 0.9609 0.9609 0.9150 0.9580 0.9580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3539.08671148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17409518
PAW double counting = 6582.84789829 -6484.89690798
entropy T*S EENTRO = 0.01840934
eigenvalues EBANDS = -668.27595264
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59953450 eV
energy without entropy = -134.61794384 energy(sigma->0) = -134.60567094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1116374E-04 (-0.9630742E-07)
number of electron 63.9999990 magnetization
augmentation part 0.4920734 magnetization
Broyden mixing:
rms(total) = 0.12432E-03 rms(broyden)= 0.12428E-03
rms(prec ) = 0.14892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1191
8.8333 6.3335 3.3327 2.7559 2.4340 1.7974 1.4953 1.4953 1.1412 1.1412
1.1355 1.1355 1.1870 1.1870 1.2167 0.9278 0.9278 0.8931 0.8931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3539.07978975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17372994
PAW double counting = 6582.64068064 -6484.68959057
entropy T*S EENTRO = 0.01841994
eigenvalues EBANDS = -668.28263065
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59954566 eV
energy without entropy = -134.61796560 energy(sigma->0) = -134.60568564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 305
total energy-change (2. order) :-0.1610234E-04 (-0.2174430E-06)
number of electron 63.9999990 magnetization
augmentation part 0.4921185 magnetization
Broyden mixing:
rms(total) = 0.20006E-03 rms(broyden)= 0.19999E-03
rms(prec ) = 0.22467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0909
9.1039 6.4148 3.8193 2.7766 2.3711 1.6676 1.1417 1.1417 1.4823 1.4823
1.1201 1.1201 1.1979 1.1979 1.1634 0.9129 0.9553 0.9553 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3539.07879799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17353464
PAW double counting = 6582.70284099 -6484.75173553
entropy T*S EENTRO = 0.01842524
eigenvalues EBANDS = -668.28346391
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59956176 eV
energy without entropy = -134.61798701 energy(sigma->0) = -134.60570351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1470184E-05 (-0.4121392E-07)
number of electron 63.9999990 magnetization
augmentation part 0.4921185 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.97364336
-Hartree energ DENC = -3539.08299419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17373096
PAW double counting = 6582.77247850 -6484.82145139
entropy T*S EENTRO = 0.01842387
eigenvalues EBANDS = -668.27938578
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59956323 eV
energy without entropy = -134.61798711 energy(sigma->0) = -134.60570452
--------------------------------------------------------------------------------------------------------
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 -72.4285 2 -71.8753 3 -72.0456 4 -93.3473 5 -92.9917
6 -93.0748 7 -92.6681 8 -92.6320 9 -92.5642 10 -80.2674
11 -40.2199 12 -40.1423 13 -40.2142 14 -40.0663 15 -40.0819
16 -40.1975 17 -40.3261 18 -40.2076 19 -44.5763 20 -39.6005
21 -39.6176 22 -39.8895 23 -39.7751 24 -39.7549 25 -39.6720
26 -39.7354 27 -39.7227 28 -42.7883 29 -42.5092
E-fermi : -5.0126 XC(G=0): -1.8693 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6201 2.00000
2 -20.2399 2.00000
3 -20.1806 2.00000
4 -19.5184 2.00000
5 -13.6084 2.00000
6 -13.0443 2.00000
7 -12.6856 2.00000
8 -12.6328 2.00000
9 -12.2316 2.00000
10 -11.2882 2.00000
11 -11.1218 2.00000
12 -10.7990 2.00000
13 -9.4021 2.00000
14 -9.2667 2.00000
15 -9.1305 2.00000
16 -8.8417 2.00000
17 -8.7888 2.00000
18 -8.3499 2.00000
19 -8.2574 2.00000
20 -7.9568 2.00000
21 -7.8578 2.00000
22 -7.6654 2.00000
23 -7.4595 2.00000
24 -7.2990 2.00000
25 -7.2702 2.00000
26 -7.1947 2.00000
27 -7.1195 2.00000
28 -6.9637 2.00000
29 -6.9273 2.00000
30 -5.8668 2.00000
31 -5.3808 2.02584
32 -5.1705 1.97459
33 -0.6151 -0.00000
34 -0.3482 -0.00000
35 -0.0793 -0.00000
36 0.0838 -0.00000
37 0.2347 -0.00000
38 0.4112 0.00000
39 0.5092 0.00000
40 0.6669 0.00000
41 0.7171 0.00000
42 0.7717 0.00000
43 0.8996 0.00000
44 0.9318 0.00000
45 1.0347 0.00000
46 1.1148 0.00000
47 1.2019 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6200 2.00000
2 -20.2399 2.00000
3 -20.1805 2.00000
4 -19.5184 2.00000
5 -13.6083 2.00000
6 -13.0443 2.00000
7 -12.6856 2.00000
8 -12.6328 2.00000
9 -12.2314 2.00000
10 -11.2880 2.00000
11 -11.1215 2.00000
12 -10.7988 2.00000
13 -9.4021 2.00000
14 -9.2666 2.00000
15 -9.1304 2.00000
16 -8.8417 2.00000
17 -8.7887 2.00000
18 -8.3499 2.00000
19 -8.2573 2.00000
20 -7.9568 2.00000
21 -7.8579 2.00000
22 -7.6655 2.00000
23 -7.4593 2.00000
24 -7.2988 2.00000
25 -7.2701 2.00000
26 -7.1947 2.00000
27 -7.1194 2.00000
28 -6.9637 2.00000
29 -6.9271 2.00000
30 -5.8666 2.00000
31 -5.3804 2.02596
32 -5.1704 1.97418
33 -0.6236 -0.00000
34 -0.2681 -0.00000
35 -0.0507 -0.00000
36 0.1098 -0.00000
37 0.1680 -0.00000
38 0.4489 0.00000
39 0.4999 0.00000
40 0.6990 0.00000
41 0.7754 0.00000
42 0.8000 0.00000
43 0.8594 0.00000
44 0.9051 0.00000
45 0.9716 0.00000
46 1.0245 0.00000
47 1.1481 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6201 2.00000
2 -20.2399 2.00000
3 -20.1805 2.00000
4 -19.5184 2.00000
5 -13.6083 2.00000
6 -13.0443 2.00000
7 -12.6856 2.00000
8 -12.6328 2.00000
9 -12.2314 2.00000
10 -11.2881 2.00000
11 -11.1216 2.00000
12 -10.7989 2.00000
13 -9.4021 2.00000
14 -9.2666 2.00000
15 -9.1304 2.00000
16 -8.8416 2.00000
17 -8.7886 2.00000
18 -8.3499 2.00000
19 -8.2573 2.00000
20 -7.9567 2.00000
21 -7.8577 2.00000
22 -7.6654 2.00000
23 -7.4594 2.00000
24 -7.2990 2.00000
25 -7.2701 2.00000
26 -7.1947 2.00000
27 -7.1196 2.00000
28 -6.9636 2.00000
29 -6.9273 2.00000
30 -5.8663 2.00000
31 -5.3802 2.02603
32 -5.1702 1.97385
33 -0.6237 -0.00000
34 -0.3403 -0.00000
35 0.0013 -0.00000
36 0.1140 -0.00000
37 0.2531 -0.00000
38 0.3847 0.00000
39 0.5265 0.00000
40 0.5841 0.00000
41 0.6902 0.00000
42 0.7502 0.00000
43 0.8574 0.00000
44 1.0263 0.00000
45 1.0304 0.00000
46 1.1233 0.00000
47 1.1542 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6200 2.00000
2 -20.2399 2.00000
3 -20.1805 2.00000
4 -19.5184 2.00000
5 -13.6082 2.00000
6 -13.0443 2.00000
7 -12.6855 2.00000
8 -12.6328 2.00000
9 -12.2314 2.00000
10 -11.2879 2.00000
11 -11.1214 2.00000
12 -10.7986 2.00000
13 -9.4020 2.00000
14 -9.2665 2.00000
15 -9.1303 2.00000
16 -8.8415 2.00000
17 -8.7886 2.00000
18 -8.3498 2.00000
19 -8.2572 2.00000
20 -7.9567 2.00000
21 -7.8579 2.00000
22 -7.6655 2.00000
23 -7.4593 2.00000
24 -7.2988 2.00000
25 -7.2700 2.00000
26 -7.1947 2.00000
27 -7.1196 2.00000
28 -6.9636 2.00000
29 -6.9272 2.00000
30 -5.8663 2.00000
31 -5.3801 2.02608
32 -5.1701 1.97347
33 -0.6306 -0.00000
34 -0.2755 -0.00000
35 0.0184 -0.00000
36 0.1697 -0.00000
37 0.2179 -0.00000
38 0.4271 0.00000
39 0.5119 0.00000
40 0.5889 0.00000
41 0.7277 0.00000
42 0.8074 0.00000
43 0.8742 0.00000
44 0.9355 0.00000
45 1.0000 0.00000
46 1.0215 0.00000
47 1.0699 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.799 16.567 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.567 19.893 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.149 -0.002 -0.001 -9.874 -0.004 -0.002
-0.000 -0.000 -0.002 -7.101 -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 -9.874 -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
7.506 -3.432 -0.017 0.000 0.018 0.003 -0.002 -0.007
-3.432 1.646 0.026 0.004 -0.011 -0.003 0.001 0.004
-0.017 0.026 2.358 0.014 0.023 -0.432 -0.009 -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 -0.009 -0.243 -0.033 0.002 0.033 0.010
-0.007 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 2179.33044 -186.82465 -193.53408 185.38978 -67.42651 23.25874
Hartree 2515.46053 523.51007 500.12252 97.40973 -52.20538 15.15958
E(xc) -230.17870 -230.83363 -230.78045 0.17307 -0.02068 0.11890
Local -5334.76381 -990.95821 -960.15531 -279.20092 119.94972 -33.36035
n-local 108.89618 106.61034 104.37329 1.38728 0.64775 0.35433
augment -20.35104 -20.06253 -20.89869 0.07698 0.22811 -0.27470
Kinetic 772.62325 789.78063 792.16967 -5.11471 -1.19255 -5.21415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5138605 -3.3086831 -3.2337612 0.1212203 -0.0195454 0.0423444
in kB -2.6064017 -2.4542116 -2.3986384 0.0899150 -0.0144978 0.0314089
external PRESSURE = -2.4864172 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
-----------------------------------------------------------------------------------------------
0.589E+02 0.238E+02 -.186E+02 -.589E+02 -.224E+02 0.189E+02 0.396E-01 -.133E+01 -.289E+00 -.140E-03 0.565E-05 0.381E-04
-.549E+02 -.958E+01 -.280E+02 0.541E+02 0.100E+02 0.267E+02 0.784E+00 -.448E+00 0.125E+01 0.158E-03 0.580E-05 0.659E-04
0.253E+02 0.429E+02 0.665E+02 -.192E+02 -.426E+02 -.600E+02 -.612E+01 -.268E+00 -.657E+01 0.740E-05 -.173E-04 -.175E-03
0.296E+02 -.952E+02 -.101E+03 -.302E+02 0.963E+02 0.103E+03 0.674E+00 -.109E+01 -.252E+01 -.499E-03 0.145E-04 0.443E-03
0.119E+03 -.352E+01 0.200E+02 -.122E+03 0.395E+01 -.204E+02 0.249E+01 -.410E+00 0.398E+00 -.897E-04 0.175E-04 0.158E-04
-.107E+02 0.139E+03 -.138E+02 0.113E+02 -.141E+03 0.141E+02 -.582E+00 0.211E+01 -.233E+00 -.675E-04 -.101E-03 0.337E-04
-.717E+02 0.145E+01 0.120E+03 0.715E+02 -.184E+01 -.122E+03 0.254E+00 0.399E+00 0.222E+01 -.500E-04 -.341E-04 -.363E-03
-.107E+03 -.602E+02 -.333E+02 0.109E+03 0.609E+02 0.334E+02 -.183E+01 -.664E+00 -.112E+00 0.344E-03 0.133E-03 0.100E-03
0.294E+02 0.479E+02 -.127E+03 -.299E+02 -.485E+02 0.129E+03 0.554E+00 0.636E+00 -.235E+01 -.103E-03 -.864E-04 0.341E-03
-.711E+02 -.112E+03 0.808E+02 0.105E+03 0.106E+03 -.676E+02 -.342E+02 0.596E+01 -.132E+02 -.682E-03 0.202E-03 -.250E-03
0.227E+02 -.463E+02 -.139E+02 -.246E+02 0.488E+02 0.142E+02 0.183E+01 -.252E+01 -.354E+00 -.252E-04 -.598E-05 0.134E-04
-.155E+02 -.790E+01 -.473E+02 0.174E+02 0.741E+01 0.498E+02 -.191E+01 0.477E+00 -.252E+01 -.489E-04 0.877E-05 0.179E-04
0.223E+02 -.363E+02 0.390E+01 -.231E+02 0.393E+02 -.397E+01 0.787E+00 -.299E+01 0.666E-01 0.301E-05 -.125E-04 0.635E-05
0.255E+02 0.173E+02 -.262E+02 -.272E+02 -.187E+02 0.284E+02 0.161E+01 0.141E+01 -.223E+01 0.922E-05 0.114E-04 -.151E-04
0.206E+02 0.154E+02 0.368E+02 -.213E+02 -.167E+02 -.395E+02 0.774E+00 0.129E+01 0.267E+01 -.436E-05 0.110E-04 0.363E-04
-.136E+02 0.289E+02 0.286E+02 0.155E+02 -.294E+02 -.309E+02 -.190E+01 0.516E+00 0.233E+01 -.296E-04 -.167E-04 0.101E-04
0.237E+02 0.410E+02 0.542E+00 -.260E+02 -.430E+02 -.722E+00 0.232E+01 0.202E+01 0.184E+00 0.776E-05 0.933E-05 0.116E-04
-.125E+02 0.244E+02 -.367E+02 0.140E+02 -.249E+02 0.393E+02 -.154E+01 0.451E+00 -.265E+01 -.278E-04 -.230E-04 0.679E-06
0.282E+02 -.400E+02 0.969E+02 -.309E+02 0.422E+02 -.104E+03 0.274E+01 -.226E+01 0.746E+01 -.217E-03 0.138E-03 -.419E-03
-.149E+02 -.342E+02 0.359E+02 0.156E+02 0.368E+02 -.375E+02 -.758E+00 -.251E+01 0.157E+01 0.191E-04 -.181E-04 -.320E-04
-.236E+02 0.354E+02 0.314E+02 0.249E+02 -.378E+02 -.327E+02 -.128E+01 0.243E+01 0.135E+01 0.972E-05 0.260E-04 -.273E-04
-.255E+02 -.156E+02 0.278E+02 0.268E+02 0.161E+02 -.304E+02 -.138E+01 -.576E+00 0.265E+01 0.243E-04 0.194E-05 0.697E-06
-.275E+02 0.164E+02 -.247E+02 0.293E+02 -.182E+02 0.264E+02 -.179E+01 0.185E+01 -.164E+01 0.189E-04 0.144E-04 0.104E-04
-.817E+01 -.395E+02 -.222E+02 0.791E+01 0.422E+02 0.237E+02 0.264E+00 -.262E+01 -.152E+01 0.252E-04 -.135E-04 0.192E-04
0.235E+02 -.159E+02 -.285E+02 -.260E+02 0.175E+02 0.289E+02 0.257E+01 -.161E+01 -.442E+00 0.198E-04 -.616E-05 0.374E-04
-.150E+02 0.349E+01 -.448E+02 0.167E+02 -.325E+01 0.473E+02 -.168E+01 -.236E+00 -.250E+01 -.441E-06 0.762E-05 0.299E-04
0.574E+01 0.448E+02 -.144E+02 -.649E+01 -.477E+02 0.141E+02 0.751E+00 0.294E+01 0.366E+00 0.684E-06 0.147E-04 0.316E-04
0.268E+02 0.732E+02 0.406E+02 -.295E+02 -.793E+02 -.433E+02 0.270E+01 0.616E+01 0.272E+01 0.165E-04 0.351E-04 -.806E-05
0.385E+02 -.436E+02 0.478E+01 -.436E+02 0.486E+02 -.391E+01 0.513E+01 -.504E+01 -.867E+00 0.841E-04 -.687E-04 -.289E-04
-----------------------------------------------------------------------------------------------
0.287E+02 -.407E+01 0.147E+02 0.107E-12 0.711E-14 0.213E-13 -.287E+02 0.407E+01 -.147E+02 -.124E-02 0.253E-03 -.550E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.20200 5.59898 6.25095 -0.001450 -0.009363 -0.001826
11.30339 5.83760 6.59707 -0.003951 0.001304 -0.010854
9.02188 5.32925 5.00008 -0.024546 0.018798 0.002731
5.23467 6.97576 6.49536 0.011867 -0.007635 -0.018419
2.47480 5.72673 5.96070 0.001052 0.012825 0.006220
4.87727 3.97699 6.30939 -0.002300 -0.001253 -0.002522
10.70978 5.62876 4.96235 0.003386 0.011793 0.002648
12.85072 6.57206 6.92246 0.002929 -0.001829 0.002022
10.33600 5.23130 7.92276 -0.005138 -0.004362 0.005044
6.33282 7.20611 5.25853 -0.003824 -0.012004 0.012720
4.35601 8.16935 6.65427 0.006123 0.005032 -0.001668
6.12026 6.74646 7.66575 0.013374 -0.006369 0.016214
2.11041 7.17317 5.92659 0.004724 -0.003968 -0.005642
1.70622 5.03930 7.04077 -0.000678 0.006330 -0.001949
2.10907 5.09333 4.65749 0.001817 -0.002039 -0.005177
5.80996 3.72807 5.16869 -0.002495 -0.001877 -0.002222
3.73833 3.01520 6.21674 0.000506 0.000207 0.004449
5.62100 3.76339 7.58531 0.006645 0.001139 0.001184
5.98325 7.47058 4.39167 0.013690 -0.003434 0.004404
11.08539 6.86261 4.20500 -0.001132 -0.000943 0.002155
11.32593 4.43435 4.30741 -0.005719 -0.005243 -0.002066
13.52232 6.84503 5.61419 -0.001970 0.002050 -0.002818
13.72658 5.66518 7.72624 -0.005124 0.000680 -0.005531
12.71926 7.86102 7.67033 -0.001765 -0.001720 -0.000473
9.08559 6.01738 8.14199 -0.001908 -0.000811 -0.002425
11.18471 5.36123 9.15026 -0.002411 0.002317 0.001435
9.97313 3.79328 7.74372 0.000469 0.001857 0.001349
8.64349 4.47036 4.61347 -0.008960 0.003340 0.001946
8.30225 6.04280 5.11751 0.006789 -0.004824 -0.000929
-----------------------------------------------------------------------------------
total drift: 0.022375 0.003628 -0.003191
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5995632340 eV
energy without entropy= -134.6179871069 energy(sigma->0) = -134.60570452
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.970 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 1.901
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 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.157 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): 150.874
User time (sec): 149.694
System time (sec): 1.180
Elapsed time (sec): 151.082
Maximum memory used (kb): 1206984.
Average memory used (kb): N/A
Minor page faults: 164743
Major page faults: 0
Voluntary context switches: 2904