./iterations/neb0_image05_iter20_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 22:22:40
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 1.01 29 1.02 7 1.72
4 0.349 0.581 0.541- 12 1.48 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 1.49 20 1.50 3 1.72 2 1.75
8 0.857 0.548 0.577- 23 1.50 22 1.50 24 1.50 2 1.74
9 0.689 0.436 0.660- 25 1.49 27 1.49 26 1.50 2 1.75
10 0.422 0.601 0.438- 19 0.97 4 1.67
11 0.290 0.681 0.555- 4 1.49
12 0.408 0.562 0.639- 4 1.48
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 1.49
22 0.901 0.570 0.468- 8 1.50
23 0.915 0.472 0.644- 8 1.50
24 0.848 0.655 0.639- 8 1.50
25 0.606 0.501 0.679- 9 1.49
26 0.746 0.447 0.763- 9 1.50
27 0.665 0.316 0.645- 9 1.49
28 0.576 0.373 0.384- 3 1.01
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)
0.280135530 0.466596040 0.520932170
0.753563890 0.486468070 0.549784000
0.601446730 0.444095120 0.416667150
0.348965320 0.581313730 0.541291100
0.164988290 0.477210870 0.496718900
0.325155040 0.331417840 0.525783810
0.713995560 0.469052960 0.413528630
0.856705230 0.547674340 0.576867290
0.689071570 0.435952870 0.660214780
0.422225020 0.600514340 0.438194270
0.290391860 0.680770050 0.554536660
0.407997130 0.562212900 0.638779260
0.140692920 0.597760220 0.493888560
0.113756580 0.419936800 0.586721040
0.140604820 0.424445500 0.388138510
0.387336770 0.310667430 0.430728470
0.249233590 0.251269110 0.518059430
0.374723220 0.313611420 0.632097980
0.398862740 0.622552540 0.365968320
0.739022770 0.571876580 0.350418180
0.755060140 0.369549620 0.358956310
0.901486120 0.570418400 0.467860100
0.915102530 0.472106430 0.643854680
0.847950360 0.655079090 0.639190610
0.605709830 0.501446740 0.678501950
0.745642200 0.446765680 0.762510920
0.664874250 0.316115110 0.645312670
0.576240360 0.372539270 0.384458600
0.553493550 0.503549300 0.426456200
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)
0.28013553 0.46659604 0.52093217
0.75356389 0.48646807 0.54978400
0.60144673 0.44409512 0.41666715
0.34896532 0.58131373 0.54129110
0.16498829 0.47721087 0.49671890
0.32515504 0.33141784 0.52578381
0.71399556 0.46905296 0.41352863
0.85670523 0.54767434 0.57686729
0.68907157 0.43595287 0.66021478
0.42222502 0.60051434 0.43819427
0.29039186 0.68077005 0.55453666
0.40799713 0.56221290 0.63877926
0.14069292 0.59776022 0.49388856
0.11375658 0.41993680 0.58672104
0.14060482 0.42444550 0.38813851
0.38733677 0.31066743 0.43072847
0.24923359 0.25126911 0.51805943
0.37472322 0.31361142 0.63209798
0.39886274 0.62255254 0.36596832
0.73902277 0.57187658 0.35041818
0.75506014 0.36954962 0.35895631
0.90148612 0.57041840 0.46786010
0.91510253 0.47210643 0.64385468
0.84795036 0.65507909 0.63919061
0.60570983 0.50144674 0.67850195
0.74564220 0.44676568 0.76251092
0.66487425 0.31611511 0.64531267
0.57624036 0.37253927 0.38445860
0.55349355 0.50354930 0.42645620
position of ions in cartesian coordinates (Angst):
4.20203295 5.59915248 6.25118604
11.30345835 5.83761684 6.59740800
9.02170095 5.32914144 5.00000580
5.23447980 6.97576476 6.49549320
2.47482435 5.72653044 5.96062680
4.87732560 3.97701408 6.30940572
10.70993340 5.62863552 4.96234356
12.85057845 6.57209208 6.92240748
10.33607355 5.23143444 7.92257736
6.33337530 7.20617208 5.25833124
4.35587790 8.16924060 6.65443992
6.11995695 6.74655480 7.66535112
2.11039380 7.17312264 5.92666272
1.70634870 5.03924160 7.04065248
2.10907230 5.09334600 4.65766212
5.81005155 3.72800916 5.16874164
3.73850385 3.01522932 6.21671316
5.62084830 3.76333704 7.58517576
5.98294110 7.47063048 4.39161984
11.08534155 6.86251896 4.20501816
11.32590210 4.43459544 4.30747572
13.52229180 6.84502080 5.61432120
13.72653795 5.66527716 7.72625616
12.71925540 7.86094908 7.67028732
9.08564745 6.01736088 8.14202340
11.18463300 5.36118816 9.15013104
9.97311375 3.79338132 7.74375204
8.64360540 4.47047124 4.61350320
8.30240325 6.04259160 5.11747440
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160
maximum and minimum number of plane-waves per node : 39297 39160
maximum number of plane-waves: 39297
maximum index in each direction:
IXMAX= 24 IYMAX= 19 IZMAX= 19
IXMIN= -24 IYMIN= -20 IZMIN= -20
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 39 NGZ = 39
(NGX =160 NGY =120 NGZ =120)
gives a total of 74529 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 64.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2433
Maximum index for augmentation-charges 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) : 0.4044703E+03 (-0.1590930E+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 = 1798.99444970
-Hartree energ DENC = -3312.62377367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53408661
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01995511
eigenvalues EBANDS = -342.07993693
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.47025215 eV
energy without entropy = 404.49020726 energy(sigma->0) = 404.47690385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4175688E+03 (-0.3987536E+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 = 1798.99444970
-Hartree energ DENC = -3312.62377367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53408661
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00289944
eigenvalues EBANDS = -759.67163970
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.09859608 eV
energy without entropy = -13.10149552 energy(sigma->0) = -13.09956256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1271237E+03 (-0.1264744E+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 = 1798.99444970
-Hartree energ DENC = -3312.62377367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53408661
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01471859
eigenvalues EBANDS = -886.80716420
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.22230142 eV
energy without entropy = -140.23702001 energy(sigma->0) = -140.22720762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8761352E+01 (-0.8741999E+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 = 1798.99444970
-Hartree energ DENC = -3312.62377367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53408661
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01923733
eigenvalues EBANDS = -895.57303506
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.98365354 eV
energy without entropy = -149.00289088 energy(sigma->0) = -148.99006599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2416091E+00 (-0.2414940E+00)
number of electron 63.9999989 magnetization
augmentation part 1.0280080 magnetization
Broyden mixing:
rms(total) = 0.24767E+01 rms(broyden)= 0.24755E+01
rms(prec ) = 0.27905E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3312.62377367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.53408661
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01954260
eigenvalues EBANDS = -895.81494941
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.22526262 eV
energy without entropy = -149.24480522 energy(sigma->0) = -149.23177682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) : 0.1237251E+02 (-0.3729496E+01)
number of electron 63.9999989 magnetization
augmentation part 0.5837976 magnetization
Broyden mixing:
rms(total) = 0.13073E+01 rms(broyden)= 0.13071E+01
rms(prec ) = 0.13997E+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 = 1798.99444970
-Hartree energ DENC = -3426.02340752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.37352576
PAW double counting = 3164.41959655 -3065.71830960
entropy T*S EENTRO = 0.02586237
eigenvalues EBANDS = -776.57046513
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.85275644 eV
energy without entropy = -136.87861881 energy(sigma->0) = -136.86137723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1458003E+01 (-0.4730360E+00)
number of electron 63.9999988 magnetization
augmentation part 0.4622261 magnetization
Broyden mixing:
rms(total) = 0.60027E+00 rms(broyden)= 0.60007E+00
rms(prec ) = 0.66264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
1.2514 1.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3470.13760185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.13067520
PAW double counting = 5299.10847435 -5200.88947459
entropy T*S EENTRO = 0.02240247
eigenvalues EBANDS = -734.26967065
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.39475393 eV
energy without entropy = -135.41715640 energy(sigma->0) = -135.40222142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6294582E+00 (-0.9294015E-01)
number of electron 63.9999989 magnetization
augmentation part 0.4932661 magnetization
Broyden mixing:
rms(total) = 0.20873E+00 rms(broyden)= 0.20871E+00
rms(prec ) = 0.24947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4848
2.2260 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3490.83999898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.99253145
PAW double counting = 6194.14667788 -6096.12884945
entropy T*S EENTRO = 0.01955613
eigenvalues EBANDS = -714.59565394
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.76529577 eV
energy without entropy = -134.78485190 energy(sigma->0) = -134.77181448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1562862E+00 (-0.2856577E-01)
number of electron 63.9999990 magnetization
augmentation part 0.4985185 magnetization
Broyden mixing:
rms(total) = 0.59470E-01 rms(broyden)= 0.59423E-01
rms(prec ) = 0.95338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3745
2.2095 1.1550 1.1550 0.9785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3512.30580965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.48657319
PAW double counting = 6654.66411902 -6556.78350958
entropy T*S EENTRO = 0.01825784
eigenvalues EBANDS = -694.32908152
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60900958 eV
energy without entropy = -134.62726742 energy(sigma->0) = -134.61509553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1986862E-01 (-0.4868103E-02)
number of electron 63.9999990 magnetization
augmentation part 0.4926072 magnetization
Broyden mixing:
rms(total) = 0.40269E-01 rms(broyden)= 0.40251E-01
rms(prec ) = 0.68624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4629
2.0081 2.0081 0.9583 1.1700 1.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3519.38778893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.76021062
PAW double counting = 6652.39046541 -6554.50238240
entropy T*S EENTRO = 0.01770652
eigenvalues EBANDS = -687.50779331
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58914096 eV
energy without entropy = -134.60684748 energy(sigma->0) = -134.59504313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.9465850E-02 (-0.9782271E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4920508 magnetization
Broyden mixing:
rms(total) = 0.16985E-01 rms(broyden)= 0.16980E-01
rms(prec ) = 0.42813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.4919 2.4919 1.0049 1.0049 1.1263 1.1263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3524.96044816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.90757280
PAW double counting = 6613.71031160 -6515.78844398
entropy T*S EENTRO = 0.01885720
eigenvalues EBANDS = -682.10796570
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57967511 eV
energy without entropy = -134.59853231 energy(sigma->0) = -134.58596084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.5421106E-02 (-0.7687647E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4919876 magnetization
Broyden mixing:
rms(total) = 0.12825E-01 rms(broyden)= 0.12823E-01
rms(prec ) = 0.27856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6129
2.9951 2.5658 0.9565 1.2182 1.2182 1.1684 1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3531.44237425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.11051836
PAW double counting = 6601.30059229 -6503.36133221
entropy T*S EENTRO = 0.01875572
eigenvalues EBANDS = -675.84085505
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57425400 eV
energy without entropy = -134.59300973 energy(sigma->0) = -134.58050591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.4577205E-02 (-0.6362541E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4914326 magnetization
Broyden mixing:
rms(total) = 0.10338E-01 rms(broyden)= 0.10333E-01
rms(prec ) = 0.17431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6909
3.6442 2.3176 2.3176 0.9594 1.0800 1.0800 1.0641 1.0641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3535.66779450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16677779
PAW double counting = 6575.96980586 -6478.01760356
entropy T*S EENTRO = 0.01792754
eigenvalues EBANDS = -671.68838548
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57883121 eV
energy without entropy = -134.59675875 energy(sigma->0) = -134.58480706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6317827E-02 (-0.2357347E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4921270 magnetization
Broyden mixing:
rms(total) = 0.50886E-02 rms(broyden)= 0.50858E-02
rms(prec ) = 0.90871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8348
5.0347 2.6364 2.2519 1.2357 1.2357 0.9827 0.9827 1.0768 1.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3537.93189984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.20276381
PAW double counting = 6581.67516985 -6483.72356507
entropy T*S EENTRO = 0.01839936
eigenvalues EBANDS = -669.46645828
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58514904 eV
energy without entropy = -134.60354840 energy(sigma->0) = -134.59128216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4530271E-02 (-0.1182016E-03)
number of electron 63.9999990 magnetization
augmentation part 0.4924786 magnetization
Broyden mixing:
rms(total) = 0.47269E-02 rms(broyden)= 0.47244E-02
rms(prec ) = 0.70328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7829
5.4909 2.5784 2.2817 1.2087 1.2087 0.9793 1.0237 1.0237 1.0168 1.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3538.73609541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.19589638
PAW double counting = 6577.87334020 -6479.92131614
entropy T*S EENTRO = 0.01867231
eigenvalues EBANDS = -668.66061778
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58967931 eV
energy without entropy = -134.60835161 energy(sigma->0) = -134.59590341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3251044E-02 (-0.3057540E-04)
number of electron 63.9999990 magnetization
augmentation part 0.4922825 magnetization
Broyden mixing:
rms(total) = 0.23860E-02 rms(broyden)= 0.23852E-02
rms(prec ) = 0.43967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
6.5469 3.0314 2.2793 2.1406 1.2596 1.2596 1.0542 1.0542 1.0637 0.9185
0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3538.84640746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.18877992
PAW double counting = 6582.09211168 -6484.14047712
entropy T*S EENTRO = 0.01844698
eigenvalues EBANDS = -668.54582549
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59293035 eV
energy without entropy = -134.61137733 energy(sigma->0) = -134.59907935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4117647E-02 (-0.5490695E-04)
number of electron 63.9999990 magnetization
augmentation part 0.4920622 magnetization
Broyden mixing:
rms(total) = 0.19133E-02 rms(broyden)= 0.19125E-02
rms(prec ) = 0.27622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.1807 3.4677 2.3548 2.3548 1.0106 1.0106 1.1785 1.1785 1.0398 0.9352
1.0199 1.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.01240045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17755446
PAW double counting = 6586.22100412 -6488.27027111
entropy T*S EENTRO = 0.01837137
eigenvalues EBANDS = -668.37174752
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59704800 eV
energy without entropy = -134.61541937 energy(sigma->0) = -134.60317179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1003737E-02 (-0.6601990E-05)
number of electron 63.9999990 magnetization
augmentation part 0.4918852 magnetization
Broyden mixing:
rms(total) = 0.16436E-02 rms(broyden)= 0.16434E-02
rms(prec ) = 0.21996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
7.7193 3.4949 2.3584 2.3584 1.0718 1.0718 1.4301 1.4301 1.2272 1.2272
0.9473 0.9473 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.08479461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17755782
PAW double counting = 6585.91915223 -6487.96901287
entropy T*S EENTRO = 0.01843924
eigenvalues EBANDS = -668.29983469
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59805174 eV
energy without entropy = -134.61649097 energy(sigma->0) = -134.60419815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.9118318E-03 (-0.1272618E-04)
number of electron 63.9999990 magnetization
augmentation part 0.4919779 magnetization
Broyden mixing:
rms(total) = 0.12509E-02 rms(broyden)= 0.12500E-02
rms(prec ) = 0.15624E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
8.0256 4.1901 2.5445 2.5445 1.9286 1.0476 1.0476 1.1945 1.1945 1.1887
0.9410 0.9410 0.9801 0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.09178540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17673335
PAW double counting = 6582.34861744 -6484.39798225
entropy T*S EENTRO = 0.01853255
eigenvalues EBANDS = -668.29352039
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59896357 eV
energy without entropy = -134.61749612 energy(sigma->0) = -134.60514109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3084193E-03 (-0.2363444E-05)
number of electron 63.9999990 magnetization
augmentation part 0.4920549 magnetization
Broyden mixing:
rms(total) = 0.97689E-03 rms(broyden)= 0.97672E-03
rms(prec ) = 0.11385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0389
8.1084 4.6971 2.7495 2.4056 1.9827 1.1142 1.1142 1.1165 1.1165 1.2325
1.2325 0.9841 0.9499 0.9499 0.8305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.08733142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17619923
PAW double counting = 6582.22297042 -6484.27201394
entropy T*S EENTRO = 0.01848653
eigenvalues EBANDS = -668.29802394
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59927199 eV
energy without entropy = -134.61775852 energy(sigma->0) = -134.60543416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.8554766E-04 (-0.1530124E-05)
number of electron 63.9999990 magnetization
augmentation part 0.4920736 magnetization
Broyden mixing:
rms(total) = 0.42027E-03 rms(broyden)= 0.41969E-03
rms(prec ) = 0.52246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0544
8.3197 5.1431 2.8222 2.3897 1.7054 1.5100 1.5100 1.1176 1.1176 1.0902
1.0902 0.9254 0.9850 0.9850 1.0794 1.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.09195813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17636209
PAW double counting = 6582.54912628 -6484.59803765
entropy T*S EENTRO = 0.01845444
eigenvalues EBANDS = -668.29374570
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59935753 eV
energy without entropy = -134.61781198 energy(sigma->0) = -134.60550902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.7520847E-04 (-0.4559093E-06)
number of electron 63.9999990 magnetization
augmentation part 0.4920311 magnetization
Broyden mixing:
rms(total) = 0.18720E-03 rms(broyden)= 0.18702E-03
rms(prec ) = 0.25708E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0771
8.6845 5.6234 3.0358 2.4923 1.8675 1.8675 1.1266 1.1266 1.0741 1.0741
1.1775 1.1775 1.2393 0.9849 0.9849 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.09987013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17661690
PAW double counting = 6583.04035076 -6485.08942395
entropy T*S EENTRO = 0.01844579
eigenvalues EBANDS = -668.28599325
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59943274 eV
energy without entropy = -134.61787853 energy(sigma->0) = -134.60558134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3648320E-04 (-0.2771010E-06)
number of electron 63.9999990 magnetization
augmentation part 0.4919891 magnetization
Broyden mixing:
rms(total) = 0.21566E-03 rms(broyden)= 0.21558E-03
rms(prec ) = 0.25350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0681
8.6863 5.8657 3.1529 2.5560 2.1821 1.3045 1.3045 1.1259 1.1259 1.2518
1.2518 1.3139 1.3139 0.9701 0.9701 0.9295 0.9606 0.9606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.10543770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17676009
PAW double counting = 6583.01400175 -6485.06309198
entropy T*S EENTRO = 0.01845035
eigenvalues EBANDS = -668.28059287
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59946923 eV
energy without entropy = -134.61791957 energy(sigma->0) = -134.60561934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1448191E-04 (-0.1235074E-06)
number of electron 63.9999990 magnetization
augmentation part 0.4920057 magnetization
Broyden mixing:
rms(total) = 0.10746E-03 rms(broyden)= 0.10738E-03
rms(prec ) = 0.13126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1276
8.8955 6.3903 3.4898 2.7230 2.4746 1.6652 1.4618 1.4618 1.1590 1.1590
1.1332 1.1332 1.2123 1.2123 1.2228 0.9131 0.9131 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.09842230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17635279
PAW double counting = 6582.77407430 -6484.82305952
entropy T*S EENTRO = 0.01846336
eigenvalues EBANDS = -668.28733348
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59948371 eV
energy without entropy = -134.61794707 energy(sigma->0) = -134.60563816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.1383000E-04 (-0.1555664E-06)
number of electron 63.9999990 magnetization
augmentation part 0.4920354 magnetization
Broyden mixing:
rms(total) = 0.16278E-03 rms(broyden)= 0.16273E-03
rms(prec ) = 0.18279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1010
9.1022 6.4811 3.8615 2.7386 2.3923 1.7477 1.7477 1.1146 1.1146 1.1070
1.1070 1.3209 1.1609 1.1609 1.0769 0.9389 0.9685 0.9685 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.09986953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17630850
PAW double counting = 6582.92491726 -6484.97393340
entropy T*S EENTRO = 0.01846430
eigenvalues EBANDS = -668.28582580
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59949754 eV
energy without entropy = -134.61796184 energy(sigma->0) = -134.60565231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.1321812E-05 (-0.2941419E-07)
number of electron 63.9999990 magnetization
augmentation part 0.4920354 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1798.99444970
-Hartree energ DENC = -3539.10281886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17643988
PAW double counting = 6582.97589197 -6485.02496802
entropy T*S EENTRO = 0.01846280
eigenvalues EBANDS = -668.28294777
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59949886 eV
energy without entropy = -134.61796166 energy(sigma->0) = -134.60565313
--------------------------------------------------------------------------------------------------------
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 -72.4294 2 -71.8759 3 -72.0451 4 -93.3470 5 -92.9920
6 -93.0752 7 -92.6695 8 -92.6315 9 -92.5629 10 -80.2643
11 -40.2211 12 -40.1444 13 -40.2134 14 -40.0674 15 -40.0845
16 -40.1980 17 -40.3271 18 -40.2089 19 -44.5712 20 -39.6019
21 -39.6213 22 -39.8903 23 -39.7740 24 -39.7547 25 -39.6711
26 -39.7341 27 -39.7215 28 -42.7913 29 -42.5114
E-fermi : -5.0132 XC(G=0): -1.8693 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6148 2.00000
2 -20.2409 2.00000
3 -20.1816 2.00000
4 -19.5203 2.00000
5 -13.6051 2.00000
6 -13.0449 2.00000
7 -12.6861 2.00000
8 -12.6335 2.00000
9 -12.2307 2.00000
10 -11.2892 2.00000
11 -11.1227 2.00000
12 -10.7991 2.00000
13 -9.4018 2.00000
14 -9.2667 2.00000
15 -9.1304 2.00000
16 -8.8425 2.00000
17 -8.7892 2.00000
18 -8.3508 2.00000
19 -8.2570 2.00000
20 -7.9576 2.00000
21 -7.8571 2.00000
22 -7.6664 2.00000
23 -7.4599 2.00000
24 -7.2989 2.00000
25 -7.2696 2.00000
26 -7.1956 2.00000
27 -7.1196 2.00000
28 -6.9635 2.00000
29 -6.9266 2.00000
30 -5.8678 2.00000
31 -5.3808 2.02602
32 -5.1710 1.97440
33 -0.6154 -0.00000
34 -0.3485 -0.00000
35 -0.0792 -0.00000
36 0.0840 -0.00000
37 0.2347 -0.00000
38 0.4111 0.00000
39 0.5091 0.00000
40 0.6671 0.00000
41 0.7172 0.00000
42 0.7718 0.00000
43 0.8998 0.00000
44 0.9318 0.00000
45 1.0345 0.00000
46 1.1150 0.00000
47 1.2019 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6147 2.00000
2 -20.2409 2.00000
3 -20.1816 2.00000
4 -19.5203 2.00000
5 -13.6050 2.00000
6 -13.0449 2.00000
7 -12.6861 2.00000
8 -12.6335 2.00000
9 -12.2306 2.00000
10 -11.2890 2.00000
11 -11.1225 2.00000
12 -10.7989 2.00000
13 -9.4017 2.00000
14 -9.2666 2.00000
15 -9.1303 2.00000
16 -8.8425 2.00000
17 -8.7891 2.00000
18 -8.3507 2.00000
19 -8.2570 2.00000
20 -7.9576 2.00000
21 -7.8573 2.00000
22 -7.6664 2.00000
23 -7.4596 2.00000
24 -7.2986 2.00000
25 -7.2695 2.00000
26 -7.1956 2.00000
27 -7.1195 2.00000
28 -6.9635 2.00000
29 -6.9264 2.00000
30 -5.8676 2.00000
31 -5.3804 2.02615
32 -5.1708 1.97400
33 -0.6239 -0.00000
34 -0.2684 -0.00000
35 -0.0505 -0.00000
36 0.1100 -0.00000
37 0.1680 -0.00000
38 0.4488 0.00000
39 0.4998 0.00000
40 0.6992 0.00000
41 0.7754 0.00000
42 0.8002 0.00000
43 0.8592 0.00000
44 0.9053 0.00000
45 0.9715 0.00000
46 1.0244 0.00000
47 1.1480 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6147 2.00000
2 -20.2408 2.00000
3 -20.1816 2.00000
4 -19.5203 2.00000
5 -13.6050 2.00000
6 -13.0449 2.00000
7 -12.6861 2.00000
8 -12.6335 2.00000
9 -12.2306 2.00000
10 -11.2891 2.00000
11 -11.1226 2.00000
12 -10.7990 2.00000
13 -9.4017 2.00000
14 -9.2666 2.00000
15 -9.1303 2.00000
16 -8.8424 2.00000
17 -8.7891 2.00000
18 -8.3507 2.00000
19 -8.2570 2.00000
20 -7.9576 2.00000
21 -7.8570 2.00000
22 -7.6664 2.00000
23 -7.4598 2.00000
24 -7.2988 2.00000
25 -7.2696 2.00000
26 -7.1957 2.00000
27 -7.1197 2.00000
28 -6.9634 2.00000
29 -6.9266 2.00000
30 -5.8674 2.00000
31 -5.3802 2.02622
32 -5.1707 1.97367
33 -0.6241 -0.00000
34 -0.3406 -0.00000
35 0.0016 -0.00000
36 0.1141 -0.00000
37 0.2530 -0.00000
38 0.3849 0.00000
39 0.5263 0.00000
40 0.5840 0.00000
41 0.6904 0.00000
42 0.7503 0.00000
43 0.8576 0.00000
44 1.0263 0.00000
45 1.0306 0.00000
46 1.1235 0.00000
47 1.1540 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6146 2.00000
2 -20.2408 2.00000
3 -20.1816 2.00000
4 -19.5202 2.00000
5 -13.6049 2.00000
6 -13.0448 2.00000
7 -12.6860 2.00000
8 -12.6335 2.00000
9 -12.2305 2.00000
10 -11.2889 2.00000
11 -11.1224 2.00000
12 -10.7988 2.00000
13 -9.4017 2.00000
14 -9.2665 2.00000
15 -9.1302 2.00000
16 -8.8423 2.00000
17 -8.7891 2.00000
18 -8.3506 2.00000
19 -8.2568 2.00000
20 -7.9575 2.00000
21 -7.8572 2.00000
22 -7.6664 2.00000
23 -7.4596 2.00000
24 -7.2986 2.00000
25 -7.2694 2.00000
26 -7.1957 2.00000
27 -7.1196 2.00000
28 -6.9634 2.00000
29 -6.9265 2.00000
30 -5.8674 2.00000
31 -5.3801 2.02626
32 -5.1706 1.97329
33 -0.6310 -0.00000
34 -0.2758 -0.00000
35 0.0187 -0.00000
36 0.1699 -0.00000
37 0.2179 -0.00000
38 0.4274 0.00000
39 0.5118 0.00000
40 0.5886 0.00000
41 0.7278 0.00000
42 0.8075 0.00000
43 0.8742 0.00000
44 0.9353 0.00000
45 1.0001 0.00000
46 1.0215 0.00000
47 1.0697 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.799 16.568 -0.000 -0.000 -0.000 0.000 0.000 -0.000
16.568 19.893 -0.000 -0.000 -0.000 0.001 0.000 -0.000
-0.000 -0.000 -7.149 -0.002 -0.001 -9.875 -0.004 -0.002
-0.000 -0.000 -0.002 -7.101 -0.008 -0.004 -9.798 -0.013
-0.000 -0.000 -0.001 -0.008 -7.149 -0.002 -0.013 -9.874
0.000 0.001 -9.875 -0.004 -0.002 -12.982 -0.006 -0.003
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 -0.003 -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 2.359 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 2179.38895 -186.74925 -193.64719 185.39746 -67.33233 23.30649
Hartree 2515.47655 523.51246 500.12214 97.39118 -52.18820 15.15251
E(xc) -230.18189 -230.83722 -230.78435 0.17285 -0.02072 0.11876
Local -5334.83271 -991.02224 -960.06808 -279.19365 119.85384 -33.38155
n-local 108.89788 106.61349 104.37719 1.39192 0.65030 0.35815
augment -20.35377 -20.06409 -20.89908 0.07711 0.22756 -0.27585
Kinetic 772.62509 789.79839 792.20478 -5.11367 -1.20078 -5.22278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5106105 -3.2791600 -3.2253084 0.1232177 -0.0103346 0.0557214
in kB -2.6039910 -2.4323129 -2.3923685 0.0913966 -0.0076657 0.0413313
external PRESSURE = -2.4762241 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 0.410E-01 -.134E+01 -.301E+00 -.123E-03 -.259E-04 0.252E-04
-.548E+02 -.958E+01 -.280E+02 0.540E+02 0.100E+02 0.267E+02 0.782E+00 -.448E+00 0.124E+01 0.102E-03 0.606E-05 0.625E-04
0.252E+02 0.429E+02 0.665E+02 -.191E+02 -.426E+02 -.600E+02 -.611E+01 -.270E+00 -.657E+01 -.161E-04 -.150E-04 -.155E-03
0.295E+02 -.953E+02 -.101E+03 -.302E+02 0.964E+02 0.103E+03 0.688E+00 -.108E+01 -.255E+01 -.375E-03 0.208E-04 0.334E-03
0.119E+03 -.351E+01 0.200E+02 -.122E+03 0.393E+01 -.204E+02 0.249E+01 -.402E+00 0.401E+00 -.882E-04 0.105E-04 0.143E-04
-.107E+02 0.139E+03 -.138E+02 0.112E+02 -.141E+03 0.140E+02 -.585E+00 0.211E+01 -.239E+00 -.565E-04 -.963E-04 0.297E-04
-.717E+02 0.146E+01 0.120E+03 0.715E+02 -.185E+01 -.122E+03 0.242E+00 0.405E+00 0.224E+01 -.130E-03 -.451E-04 -.392E-03
-.107E+03 -.602E+02 -.333E+02 0.109E+03 0.609E+02 0.334E+02 -.182E+01 -.664E+00 -.111E+00 0.372E-03 0.149E-03 0.111E-03
0.294E+02 0.479E+02 -.127E+03 -.300E+02 -.485E+02 0.129E+03 0.545E+00 0.630E+00 -.234E+01 -.138E-03 -.968E-04 0.355E-03
-.711E+02 -.112E+03 0.808E+02 0.105E+03 0.106E+03 -.676E+02 -.342E+02 0.596E+01 -.132E+02 -.447E-03 0.135E-03 -.162E-03
0.227E+02 -.463E+02 -.139E+02 -.246E+02 0.488E+02 0.142E+02 0.184E+01 -.252E+01 -.354E+00 -.243E-04 0.260E-05 0.115E-04
-.155E+02 -.790E+01 -.473E+02 0.174E+02 0.741E+01 0.499E+02 -.191E+01 0.477E+00 -.252E+01 -.362E-04 0.834E-05 0.143E-04
0.223E+02 -.363E+02 0.390E+01 -.231E+02 0.392E+02 -.397E+01 0.787E+00 -.299E+01 0.662E-01 -.396E-06 -.894E-05 0.557E-05
0.255E+02 0.173E+02 -.262E+02 -.272E+02 -.188E+02 0.284E+02 0.161E+01 0.141E+01 -.223E+01 0.669E-05 0.874E-05 -.121E-04
0.206E+02 0.154E+02 0.368E+02 -.213E+02 -.167E+02 -.395E+02 0.775E+00 0.130E+01 0.267E+01 -.546E-05 0.854E-05 0.317E-04
-.136E+02 0.289E+02 0.286E+02 0.155E+02 -.294E+02 -.309E+02 -.190E+01 0.517E+00 0.233E+01 -.245E-04 -.152E-04 0.775E-05
0.237E+02 0.410E+02 0.544E+00 -.260E+02 -.430E+02 -.724E+00 0.232E+01 0.202E+01 0.184E+00 0.647E-05 0.588E-05 0.111E-04
-.125E+02 0.244E+02 -.367E+02 0.140E+02 -.249E+02 0.393E+02 -.154E+01 0.451E+00 -.265E+01 -.239E-04 -.237E-04 0.219E-05
0.282E+02 -.400E+02 0.969E+02 -.310E+02 0.422E+02 -.104E+03 0.274E+01 -.226E+01 0.746E+01 -.161E-03 0.105E-03 -.318E-03
-.149E+02 -.342E+02 0.359E+02 0.156E+02 0.368E+02 -.375E+02 -.758E+00 -.251E+01 0.157E+01 0.127E-04 -.167E-04 -.380E-04
-.236E+02 0.354E+02 0.314E+02 0.249E+02 -.378E+02 -.327E+02 -.128E+01 0.244E+01 0.135E+01 0.323E-05 0.223E-04 -.334E-04
-.255E+02 -.156E+02 0.278E+02 0.268E+02 0.161E+02 -.304E+02 -.138E+01 -.576E+00 0.265E+01 0.301E-04 0.538E-05 -.244E-05
-.275E+02 0.164E+02 -.247E+02 0.293E+02 -.182E+02 0.264E+02 -.179E+01 0.185E+01 -.164E+01 0.252E-04 0.139E-04 0.146E-04
-.818E+01 -.396E+02 -.222E+02 0.791E+01 0.422E+02 0.237E+02 0.263E+00 -.262E+01 -.152E+01 0.285E-04 -.715E-05 0.227E-04
0.235E+02 -.159E+02 -.285E+02 -.260E+02 0.175E+02 0.289E+02 0.257E+01 -.161E+01 -.443E+00 0.125E-04 -.640E-05 0.365E-04
-.150E+02 0.349E+01 -.448E+02 0.167E+02 -.325E+01 0.473E+02 -.168E+01 -.236E+00 -.250E+01 -.250E-05 0.609E-05 0.365E-04
0.574E+01 0.448E+02 -.144E+02 -.649E+01 -.477E+02 0.141E+02 0.751E+00 0.294E+01 0.365E+00 -.503E-05 0.110E-04 0.323E-04
0.268E+02 0.732E+02 0.406E+02 -.295E+02 -.794E+02 -.433E+02 0.271E+01 0.616E+01 0.272E+01 0.261E-04 0.659E-04 0.580E-05
0.385E+02 -.436E+02 0.477E+01 -.436E+02 0.487E+02 -.390E+01 0.513E+01 -.505E+01 -.869E+00 0.905E-04 -.824E-04 -.314E-04
-----------------------------------------------------------------------------------------------
0.287E+02 -.410E+01 0.147E+02 0.000E+00 0.995E-13 -.431E-13 -.287E+02 0.411E+01 -.147E+02 -.942E-03 0.145E-03 0.201E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.20203 5.59915 6.25119 -0.004423 -0.016970 -0.004574
11.30346 5.83762 6.59741 -0.006127 0.000986 -0.026263
9.02170 5.32914 5.00001 -0.000295 0.023282 0.006894
5.23448 6.97576 6.49549 0.023757 -0.002350 -0.035283
2.47482 5.72653 5.96063 0.002512 0.020230 0.009961
4.87733 3.97701 6.30941 -0.002702 0.001256 -0.004831
10.70993 5.62864 4.96234 -0.007088 0.016680 0.009851
12.85058 6.57209 6.92241 0.008206 -0.001860 0.006411
10.33607 5.23143 7.92258 -0.009845 -0.008749 0.012936
6.33338 7.20617 5.25833 -0.019995 -0.011885 0.018475
4.35588 8.16924 6.65444 0.005401 0.006924 -0.002290
6.11996 6.74655 7.66535 0.018346 -0.007493 0.023277
2.11039 7.17312 5.92666 0.005031 -0.006313 -0.005930
1.70635 5.03924 7.04065 -0.001878 0.004819 -0.000298
2.10907 5.09335 4.65766 0.001393 -0.004280 -0.009450
5.81005 3.72801 5.16874 -0.002843 -0.001308 -0.002246
3.73850 3.01523 6.21671 -0.001080 -0.000297 0.004186
5.62085 3.76334 7.58518 0.008504 0.000795 0.004257
5.98294 7.47063 4.39162 0.017222 -0.005347 0.010230
11.08534 6.86252 4.20502 -0.000739 -0.000611 0.002382
11.32590 4.43460 4.30748 -0.002890 -0.010334 -0.004060
13.52229 6.84502 5.61432 -0.001757 0.002218 -0.004953
13.72654 5.66528 7.72626 -0.005325 0.001004 -0.005992
12.71926 7.86095 7.67029 -0.002005 -0.000134 0.000021
9.08565 6.01736 8.14202 -0.002499 -0.000118 -0.002790
11.18463 5.36119 9.15013 -0.001802 0.002542 0.002515
9.97311 3.79338 7.74375 0.000596 0.002098 0.000688
8.64361 4.47047 4.61350 -0.014980 -0.008650 -0.003373
8.30240 6.04259 5.11747 -0.002694 0.003863 0.000247
-----------------------------------------------------------------------------------
total drift: 0.022440 0.003886 -0.003196
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5994988597 eV
energy without entropy= -134.6179616579 energy(sigma->0) = -134.60565313
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.240 1.901
8 0.690 0.992 0.170 1.852
9 0.690 0.987 0.169 1.846
10 1.246 2.940 0.010 4.196
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 0.162
--------------------------------------------------
tot 11.15 15.52 1.21 27.87
total amount of memory used by VASP MPI-rank0 411355. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3188. kBytes
fftplans : 79712. kBytes
grid : 179635. kBytes
one-center: 89. kBytes
wavefun : 118731. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 151.749
User time (sec): 150.145
System time (sec): 1.604
Elapsed time (sec): 152.082
Maximum memory used (kb): 1199136.
Average memory used (kb): N/A
Minor page faults: 167373
Major page faults: 0
Voluntary context switches: 3691