./iterations/neb0_image05_iter2_OUTCAR.out output for 41: 3.3A-->1.3A (Job 121) O-H...N hydrogen bond by TSA-OH, TSA-NH2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.26 21:35:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 1.11 0.73 0.32
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.280 0.466 0.521- 4 1.74 5 1.76 6 1.76
2 0.754 0.486 0.550- 8 1.74 9 1.75 7 1.75
3 0.602 0.444 0.417- 28 1.02 29 1.02 7 1.71
4 0.349 0.581 0.541- 12 1.49 11 1.49 10 1.67 1 1.74
5 0.165 0.477 0.497- 13 1.49 14 1.49 15 1.49 1 1.76
6 0.325 0.331 0.526- 18 1.49 17 1.49 16 1.49 1 1.76
7 0.714 0.469 0.413- 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 0.554- 4 1.49
12 0.408 0.562 0.639- 4 1.49
13 0.141 0.598 0.494- 5 1.49
14 0.114 0.420 0.587- 5 1.49
15 0.141 0.424 0.388- 5 1.49
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 0.369 0.359- 7 1.50
22 0.901 0.570 0.468- 8 1.50
23 0.915 0.472 0.644- 8 1.50
24 0.848 0.655 0.639- 8 1.50
25 0.606 0.502 0.679- 9 1.49
26 0.746 0.447 0.763- 9 1.50
27 0.665 0.316 0.645- 9 1.49
28 0.576 0.372 0.384- 3 1.02
29 0.554 0.503 0.426- 3 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.280185940 0.466474110 0.520774380
0.753550360 0.486486620 0.549759290
0.601544750 0.443980850 0.416719950
0.348845860 0.581352760 0.541382190
0.165002160 0.477022040 0.496740020
0.325187050 0.331286690 0.525839480
0.714025170 0.469074250 0.413442560
0.856701390 0.547721520 0.576944640
0.689043030 0.435947930 0.660251020
0.421844360 0.601005940 0.438190030
0.290367590 0.680944080 0.554386190
0.408114040 0.562218570 0.638849410
0.140757310 0.597585160 0.494062020
0.113847660 0.419746840 0.586906030
0.140664240 0.424398650 0.388010900
0.387422570 0.310771880 0.430793980
0.249179560 0.251187330 0.517853110
0.374798060 0.313570570 0.632234050
0.398784660 0.622564460 0.365694340
0.738927340 0.572031000 0.350344050
0.755183120 0.369462910 0.358966980
0.901434070 0.570417220 0.467851380
0.915135670 0.472167120 0.643972520
0.847913670 0.655220380 0.639195050
0.605690380 0.501503030 0.678599260
0.745653070 0.446831730 0.762587310
0.664747770 0.316111650 0.645234080
0.576379870 0.372419460 0.384377370
0.553503230 0.503463600 0.426458970
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)
0.28018594 0.46647411 0.52077438
0.75355036 0.48648662 0.54975929
0.60154475 0.44398085 0.41671995
0.34884586 0.58135276 0.54138219
0.16500216 0.47702204 0.49674002
0.32518705 0.33128669 0.52583948
0.71402517 0.46907425 0.41344256
0.85670139 0.54772152 0.57694464
0.68904303 0.43594793 0.66025102
0.42184436 0.60100594 0.43819003
0.29036759 0.68094408 0.55438619
0.40811404 0.56221857 0.63884941
0.14075731 0.59758516 0.49406202
0.11384766 0.41974684 0.58690603
0.14066424 0.42439865 0.38801090
0.38742257 0.31077188 0.43079398
0.24917956 0.25118733 0.51785311
0.37479806 0.31357057 0.63223405
0.39878466 0.62256446 0.36569434
0.73892734 0.57203100 0.35034405
0.75518312 0.36946291 0.35896698
0.90143407 0.57041722 0.46785138
0.91513567 0.47216712 0.64397252
0.84791367 0.65522038 0.63919505
0.60569038 0.50150303 0.67859926
0.74565307 0.44683173 0.76258731
0.66474777 0.31611165 0.64523408
0.57637987 0.37241946 0.38437737
0.55350323 0.50346360 0.42645897
position of ions in cartesian coordinates (Angst):
4.20278910 5.59768932 6.24929256
11.30325540 5.83783944 6.59711148
9.02317125 5.32777020 5.00063940
5.23268790 6.97623312 6.49658628
2.47503240 5.72426448 5.96088024
4.87780575 3.97544028 6.31007376
10.71037755 5.62889100 4.96131072
12.85052085 6.57265824 6.92333568
10.33564545 5.23137516 7.92301224
6.32766540 7.21207128 5.25828036
4.35551385 8.17132896 6.65263428
6.12171060 6.74662284 7.66619292
2.11135965 7.17102192 5.92874424
1.70771490 5.03696208 7.04287236
2.10996360 5.09278380 4.65613080
5.81133855 3.72926256 5.16952776
3.73769340 3.01424796 6.21423732
5.62197090 3.76284684 7.58680860
5.98176990 7.47077352 4.38833208
11.08391010 6.86437200 4.20412860
11.32774680 4.43355492 4.30760376
13.52151105 6.84500664 5.61421656
13.72703505 5.66600544 7.72767024
12.71870505 7.86264456 7.67034060
9.08535570 6.01803636 8.14319112
11.18479605 5.36198076 9.15104772
9.97121655 3.79333980 7.74280896
8.64569805 4.46903352 4.61252844
8.30254845 6.04156320 5.11750764
--------------------------------------------------------------------------------------------------------
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 2435
Maximum index for augmentation-charges 4331 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) : 0.4043113E+03 (-0.1590838E+04)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3311.13377519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51965556
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02016514
eigenvalues EBANDS = -342.00535161
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.31125897 eV
energy without entropy = 404.33142411 energy(sigma->0) = 404.31798069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 601
total energy-change (2. order) :-0.4174459E+03 (-0.3986304E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3311.13377519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51965556
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00289955
eigenvalues EBANDS = -759.47432761
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.13465234 eV
energy without entropy = -13.13755189 energy(sigma->0) = -13.13561885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1270780E+03 (-0.1264295E+03)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3311.13377519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51965556
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01461238
eigenvalues EBANDS = -886.56408644
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.21269834 eV
energy without entropy = -140.22731072 energy(sigma->0) = -140.21756913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.8760417E+01 (-0.8741151E+01)
number of electron 64.0000000 magnetization
augmentation part 64.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3311.13377519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51965556
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01917090
eigenvalues EBANDS = -895.32906179
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.97311516 eV
energy without entropy = -148.99228606 energy(sigma->0) = -148.97950546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2417357E+00 (-0.2416205E+00)
number of electron 63.9999987 magnetization
augmentation part 1.0283982 magnetization
Broyden mixing:
rms(total) = 0.24756E+01 rms(broyden)= 0.24744E+01
rms(prec ) = 0.27894E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3311.13377519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.51965556
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01947506
eigenvalues EBANDS = -895.57110164
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.21485086 eV
energy without entropy = -149.23432591 energy(sigma->0) = -149.22134254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1236925E+02 (-0.3732549E+01)
number of electron 63.9999986 magnetization
augmentation part 0.5843381 magnetization
Broyden mixing:
rms(total) = 0.13065E+01 rms(broyden)= 0.13063E+01
rms(prec ) = 0.13988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2672
1.2672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3424.54621242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.35679731
PAW double counting = 3162.85086907 -3064.14903348
entropy T*S EENTRO = 0.02634212
eigenvalues EBANDS = -776.31586384
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.84559599 eV
energy without entropy = -136.87193811 energy(sigma->0) = -136.85437669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1451661E+01 (-0.4749616E+00)
number of electron 63.9999986 magnetization
augmentation part 0.4623268 magnetization
Broyden mixing:
rms(total) = 0.60026E+00 rms(broyden)= 0.60005E+00
rms(prec ) = 0.66261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
1.2569 1.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3468.65655108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.11096811
PAW double counting = 5294.71516152 -5196.49520660
entropy T*S EENTRO = 0.02248097
eigenvalues EBANDS = -734.02229275
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.39393458 eV
energy without entropy = -135.41641555 energy(sigma->0) = -135.40142823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) : 0.6286466E+00 (-0.9297622E-01)
number of electron 63.9999986 magnetization
augmentation part 0.4935208 magnetization
Broyden mixing:
rms(total) = 0.20928E+00 rms(broyden)= 0.20925E+00
rms(prec ) = 0.25003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
2.2264 1.1138 1.1138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3489.26092988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.96550111
PAW double counting = 6185.51452229 -6087.49446585
entropy T*S EENTRO = 0.01955588
eigenvalues EBANDS = -714.44097680
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.76528799 eV
energy without entropy = -134.78484387 energy(sigma->0) = -134.77180662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1568459E+00 (-0.2869468E-01)
number of electron 63.9999987 magnetization
augmentation part 0.4987549 magnetization
Broyden mixing:
rms(total) = 0.59549E-01 rms(broyden)= 0.59503E-01
rms(prec ) = 0.95391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
2.2100 1.1546 1.1546 0.9773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3510.75350450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.46250511
PAW double counting = 6647.21794153 -6549.33535080
entropy T*S EENTRO = 0.01811605
eigenvalues EBANDS = -694.14965475
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.60844210 eV
energy without entropy = -134.62655815 energy(sigma->0) = -134.61448079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1980863E-01 (-0.4920821E-02)
number of electron 63.9999988 magnetization
augmentation part 0.4928320 magnetization
Broyden mixing:
rms(total) = 0.40360E-01 rms(broyden)= 0.40342E-01
rms(prec ) = 0.68698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4587
1.9968 1.9968 0.9598 1.1700 1.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3517.82092838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.73605211
PAW double counting = 6644.94345208 -6547.05352774
entropy T*S EENTRO = 0.01751698
eigenvalues EBANDS = -687.34270376
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58863347 eV
energy without entropy = -134.60615045 energy(sigma->0) = -134.59447247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.9383181E-02 (-0.9705251E-03)
number of electron 63.9999987 magnetization
augmentation part 0.4923016 magnetization
Broyden mixing:
rms(total) = 0.17026E-01 rms(broyden)= 0.17020E-01
rms(prec ) = 0.42981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
2.4923 2.4923 1.0070 1.0070 1.1264 1.1264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3523.32590487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.88139368
PAW double counting = 6606.28420418 -6508.36072737
entropy T*S EENTRO = 0.01873882
eigenvalues EBANDS = -682.00845998
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57925029 eV
energy without entropy = -134.59798911 energy(sigma->0) = -134.58549656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.5536483E-02 (-0.7929361E-03)
number of electron 63.9999987 magnetization
augmentation part 0.4922220 magnetization
Broyden mixing:
rms(total) = 0.12861E-01 rms(broyden)= 0.12859E-01
rms(prec ) = 0.27841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6144
3.0021 2.5701 0.9546 1.2188 1.2188 1.1682 1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3529.90759361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.08786639
PAW double counting = 6593.68504890 -6495.74392258
entropy T*S EENTRO = 0.01865696
eigenvalues EBANDS = -675.64527511
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57371381 eV
energy without entropy = -134.59237077 energy(sigma->0) = -134.57993280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 473
total energy-change (2. order) :-0.4605776E-02 (-0.6665080E-03)
number of electron 63.9999988 magnetization
augmentation part 0.4916060 magnetization
Broyden mixing:
rms(total) = 0.10677E-01 rms(broyden)= 0.10672E-01
rms(prec ) = 0.17661E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6799
3.6054 2.2976 2.2976 0.9592 1.0692 1.0692 1.0703 1.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3534.12778830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.14305526
PAW double counting = 6567.78443695 -6469.83018896
entropy T*S EENTRO = 0.01773845
eigenvalues EBANDS = -671.49707824
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.57831958 eV
energy without entropy = -134.59605803 energy(sigma->0) = -134.58423240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6163300E-02 (-0.2275663E-03)
number of electron 63.9999988 magnetization
augmentation part 0.4922828 magnetization
Broyden mixing:
rms(total) = 0.53347E-02 rms(broyden)= 0.53319E-02
rms(prec ) = 0.93894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8326
4.9957 2.6461 2.2447 1.2415 1.2415 0.9835 0.9835 1.0785 1.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3536.31094346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17859598
PAW double counting = 6573.97868933 -6476.02520327
entropy T*S EENTRO = 0.01820071
eigenvalues EBANDS = -669.35532743
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58448288 eV
energy without entropy = -134.60268359 energy(sigma->0) = -134.59054979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4695303E-02 (-0.1371599E-03)
number of electron 63.9999988 magnetization
augmentation part 0.4927051 magnetization
Broyden mixing:
rms(total) = 0.47620E-02 rms(broyden)= 0.47592E-02
rms(prec ) = 0.70649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
5.4839 2.5846 2.2794 1.2103 1.2103 1.0278 1.0278 1.0032 0.9862 0.9862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.17559948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.17232308
PAW double counting = 6570.14298048 -6472.18910987
entropy T*S EENTRO = 0.01855674
eigenvalues EBANDS = -668.48983439
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.58917819 eV
energy without entropy = -134.60773492 energy(sigma->0) = -134.59536377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3038507E-02 (-0.2749339E-04)
number of electron 63.9999988 magnetization
augmentation part 0.4924967 magnetization
Broyden mixing:
rms(total) = 0.27747E-02 rms(broyden)= 0.27742E-02
rms(prec ) = 0.47053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9283
6.3948 2.9130 2.3102 2.0114 1.2822 1.2822 1.0645 1.0645 1.0661 0.9109
0.9109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.29020342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.16611058
PAW double counting = 6574.22712634 -6476.27364186
entropy T*S EENTRO = 0.01833685
eigenvalues EBANDS = -668.37145043
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59221669 eV
energy without entropy = -134.61055354 energy(sigma->0) = -134.59832898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4179079E-02 (-0.6189612E-04)
number of electron 63.9999988 magnetization
augmentation part 0.4923072 magnetization
Broyden mixing:
rms(total) = 0.19840E-02 rms(broyden)= 0.19824E-02
rms(prec ) = 0.28772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
7.1636 3.4557 2.3471 2.3471 1.0230 1.0230 1.1822 1.1822 1.0725 0.9315
0.9960 0.9960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.44390086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15441973
PAW double counting = 6578.25955615 -6480.30671786
entropy T*S EENTRO = 0.01819761
eigenvalues EBANDS = -668.20945579
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59639577 eV
energy without entropy = -134.61459338 energy(sigma->0) = -134.60246164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1084332E-02 (-0.7461026E-05)
number of electron 63.9999988 magnetization
augmentation part 0.4921239 magnetization
Broyden mixing:
rms(total) = 0.16485E-02 rms(broyden)= 0.16482E-02
rms(prec ) = 0.22051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9998
7.6185 3.5090 2.3754 2.3754 1.0867 1.0867 1.2280 1.2280 1.3329 1.3329
0.9506 0.9506 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.51086603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15360947
PAW double counting = 6578.12574822 -6480.17365810
entropy T*S EENTRO = 0.01830123
eigenvalues EBANDS = -668.14212015
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59748011 eV
energy without entropy = -134.61578134 energy(sigma->0) = -134.60358052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8667565E-03 (-0.9557910E-05)
number of electron 63.9999988 magnetization
augmentation part 0.4921256 magnetization
Broyden mixing:
rms(total) = 0.96742E-03 rms(broyden)= 0.96662E-03
rms(prec ) = 0.12932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0546
8.0252 4.1194 2.5530 2.5530 1.9470 1.0465 1.0465 1.1754 1.1754 1.2162
0.9424 0.9424 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.55409075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15429852
PAW double counting = 6575.36673846 -6477.41440662
entropy T*S EENTRO = 0.01837125
eigenvalues EBANDS = -668.10076297
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59834686 eV
energy without entropy = -134.61671812 energy(sigma->0) = -134.60447061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.3881003E-03 (-0.2697448E-05)
number of electron 63.9999988 magnetization
augmentation part 0.4922494 magnetization
Broyden mixing:
rms(total) = 0.10537E-02 rms(broyden)= 0.10535E-02
rms(prec ) = 0.12199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0511
8.1543 4.7807 2.7314 2.4554 2.0206 1.0913 1.0913 1.2555 1.2555 1.1102
1.1102 0.9633 0.9633 0.9727 0.8106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.51904610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15230533
PAW double counting = 6574.26624313 -6476.31341618
entropy T*S EENTRO = 0.01836286
eigenvalues EBANDS = -668.13468925
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59873496 eV
energy without entropy = -134.61709783 energy(sigma->0) = -134.60485592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.8545039E-04 (-0.8034577E-06)
number of electron 63.9999988 magnetization
augmentation part 0.4923212 magnetization
Broyden mixing:
rms(total) = 0.62270E-03 rms(broyden)= 0.62258E-03
rms(prec ) = 0.74081E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0461
8.3394 5.0540 2.7247 2.5034 1.9549 1.1808 1.1808 1.2736 1.2736 0.9311
0.9907 0.9907 1.0571 1.0571 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.52447123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15259250
PAW double counting = 6574.64212423 -6476.68916800
entropy T*S EENTRO = 0.01833058
eigenvalues EBANDS = -668.12973375
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59882041 eV
energy without entropy = -134.61715100 energy(sigma->0) = -134.60493061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.6710192E-04 (-0.1924165E-05)
number of electron 63.9999988 magnetization
augmentation part 0.4922092 magnetization
Broyden mixing:
rms(total) = 0.47542E-03 rms(broyden)= 0.47482E-03
rms(prec ) = 0.57842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0581
8.6237 5.5686 3.0215 2.4940 1.9818 1.2390 1.2390 1.4279 1.0709 1.0709
1.1898 1.1898 1.0542 1.0542 0.9923 0.9256 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.53930468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15318928
PAW double counting = 6575.22038220 -6477.26753743
entropy T*S EENTRO = 0.01828322
eigenvalues EBANDS = -668.11540535
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59888751 eV
energy without entropy = -134.61717073 energy(sigma->0) = -134.60498192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3558078E-04 (-0.3511925E-06)
number of electron 63.9999988 magnetization
augmentation part 0.4921897 magnetization
Broyden mixing:
rms(total) = 0.29881E-03 rms(broyden)= 0.29872E-03
rms(prec ) = 0.35113E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0702
8.7978 5.7750 3.1027 2.5700 2.2689 1.8057 1.1839 1.1839 1.0472 1.0472
1.3613 1.1364 1.1364 1.0370 1.0370 0.9563 0.9563 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.54444916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15324842
PAW double counting = 6575.20610986 -6477.25329809
entropy T*S EENTRO = 0.01830842
eigenvalues EBANDS = -668.11034780
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59892310 eV
energy without entropy = -134.61723152 energy(sigma->0) = -134.60502590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2195870E-04 (-0.1858538E-06)
number of electron 63.9999988 magnetization
augmentation part 0.4922051 magnetization
Broyden mixing:
rms(total) = 0.19279E-03 rms(broyden)= 0.19275E-03
rms(prec ) = 0.21892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0841
8.8629 6.1107 3.4657 2.7806 2.3227 1.3691 1.3691 1.5983 1.5983 1.0633
1.0633 1.1861 1.1861 1.0249 1.0249 0.9564 0.9564 0.8296 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.54370819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15316542
PAW double counting = 6575.35808776 -6477.40525443
entropy T*S EENTRO = 0.01831172
eigenvalues EBANDS = -668.11105259
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59894505 eV
energy without entropy = -134.61725678 energy(sigma->0) = -134.60504896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.9567369E-05 (-0.1331331E-06)
number of electron 63.9999988 magnetization
augmentation part 0.4922051 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1797.28551381
-Hartree energ DENC = -3537.54177744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.15298309
PAW double counting = 6575.23138838 -6477.27853265
entropy T*S EENTRO = 0.01832029
eigenvalues EBANDS = -668.11284154
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.59895462 eV
energy without entropy = -134.61727491 energy(sigma->0) = -134.60506138
--------------------------------------------------------------------------------------------------------
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 -72.4256 2 -71.8744 3 -72.0487 4 -93.3460 5 -92.9926
6 -93.0778 7 -92.6723 8 -92.6335 9 -92.5664 10 -80.2540
11 -40.2133 12 -40.1398 13 -40.2105 14 -40.0663 15 -40.0832
16 -40.1958 17 -40.3283 18 -40.2091 19 -44.5672 20 -39.6015
21 -39.6195 22 -39.8872 23 -39.7748 24 -39.7541 25 -39.6701
26 -39.7339 27 -39.7218 28 -42.7897 29 -42.5059
E-fermi : -5.0127 XC(G=0): -1.8688 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6050 2.00000
2 -20.2401 2.00000
3 -20.1767 2.00000
4 -19.5147 2.00000
5 -13.6106 2.00000
6 -13.0422 2.00000
7 -12.6838 2.00000
8 -12.6305 2.00000
9 -12.2307 2.00000
10 -11.2858 2.00000
11 -11.1211 2.00000
12 -10.7919 2.00000
13 -9.3980 2.00000
14 -9.2643 2.00000
15 -9.1274 2.00000
16 -8.8391 2.00000
17 -8.7790 2.00000
18 -8.3480 2.00000
19 -8.2544 2.00000
20 -7.9563 2.00000
21 -7.8596 2.00000
22 -7.6675 2.00000
23 -7.4569 2.00000
24 -7.2956 2.00000
25 -7.2693 2.00000
26 -7.1953 2.00000
27 -7.1190 2.00000
28 -6.9513 2.00000
29 -6.9255 2.00000
30 -5.8641 2.00000
31 -5.3822 2.02535
32 -5.1708 1.97507
33 -0.6116 -0.00000
34 -0.3474 -0.00000
35 -0.0803 -0.00000
36 0.0829 -0.00000
37 0.2340 -0.00000
38 0.4094 0.00000
39 0.5077 0.00000
40 0.6688 0.00000
41 0.7146 0.00000
42 0.7697 0.00000
43 0.8986 0.00000
44 0.9308 0.00000
45 1.0355 0.00000
46 1.1125 0.00000
47 1.2017 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.6049 2.00000
2 -20.2401 2.00000
3 -20.1767 2.00000
4 -19.5147 2.00000
5 -13.6105 2.00000
6 -13.0422 2.00000
7 -12.6837 2.00000
8 -12.6305 2.00000
9 -12.2306 2.00000
10 -11.2856 2.00000
11 -11.1208 2.00000
12 -10.7917 2.00000
13 -9.3980 2.00000
14 -9.2641 2.00000
15 -9.1273 2.00000
16 -8.8390 2.00000
17 -8.7789 2.00000
18 -8.3479 2.00000
19 -8.2544 2.00000
20 -7.9563 2.00000
21 -7.8597 2.00000
22 -7.6675 2.00000
23 -7.4567 2.00000
24 -7.2953 2.00000
25 -7.2692 2.00000
26 -7.1953 2.00000
27 -7.1188 2.00000
28 -6.9513 2.00000
29 -6.9254 2.00000
30 -5.8640 2.00000
31 -5.3818 2.02547
32 -5.1706 1.97467
33 -0.6201 -0.00000
34 -0.2672 -0.00000
35 -0.0517 -0.00000
36 0.1088 -0.00000
37 0.1669 -0.00000
38 0.4484 0.00000
39 0.4988 0.00000
40 0.6959 0.00000
41 0.7745 0.00000
42 0.7980 0.00000
43 0.8582 0.00000
44 0.9043 0.00000
45 0.9722 0.00000
46 1.0254 0.00000
47 1.1490 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6049 2.00000
2 -20.2401 2.00000
3 -20.1767 2.00000
4 -19.5147 2.00000
5 -13.6104 2.00000
6 -13.0422 2.00000
7 -12.6838 2.00000
8 -12.6304 2.00000
9 -12.2306 2.00000
10 -11.2857 2.00000
11 -11.1209 2.00000
12 -10.7918 2.00000
13 -9.3980 2.00000
14 -9.2642 2.00000
15 -9.1273 2.00000
16 -8.8389 2.00000
17 -8.7789 2.00000
18 -8.3480 2.00000
19 -8.2544 2.00000
20 -7.9562 2.00000
21 -7.8595 2.00000
22 -7.6675 2.00000
23 -7.4568 2.00000
24 -7.2955 2.00000
25 -7.2692 2.00000
26 -7.1954 2.00000
27 -7.1191 2.00000
28 -6.9513 2.00000
29 -6.9255 2.00000
30 -5.8637 2.00000
31 -5.3817 2.02554
32 -5.1705 1.97435
33 -0.6202 -0.00000
34 -0.3396 -0.00000
35 0.0003 -0.00000
36 0.1135 -0.00000
37 0.2515 -0.00000
38 0.3824 0.00000
39 0.5255 0.00000
40 0.5824 0.00000
41 0.6918 0.00000
42 0.7491 0.00000
43 0.8562 0.00000
44 1.0245 0.00000
45 1.0302 0.00000
46 1.1218 0.00000
47 1.1540 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.6048 2.00000
2 -20.2401 2.00000
3 -20.1767 2.00000
4 -19.5147 2.00000
5 -13.6104 2.00000
6 -13.0422 2.00000
7 -12.6836 2.00000
8 -12.6305 2.00000
9 -12.2306 2.00000
10 -11.2855 2.00000
11 -11.1207 2.00000
12 -10.7915 2.00000
13 -9.3979 2.00000
14 -9.2640 2.00000
15 -9.1273 2.00000
16 -8.8388 2.00000
17 -8.7788 2.00000
18 -8.3479 2.00000
19 -8.2542 2.00000
20 -7.9561 2.00000
21 -7.8597 2.00000
22 -7.6675 2.00000
23 -7.4567 2.00000
24 -7.2953 2.00000
25 -7.2691 2.00000
26 -7.1954 2.00000
27 -7.1190 2.00000
28 -6.9513 2.00000
29 -6.9255 2.00000
30 -5.8637 2.00000
31 -5.3815 2.02558
32 -5.1703 1.97397
33 -0.6271 -0.00000
34 -0.2748 -0.00000
35 0.0176 -0.00000
36 0.1684 -0.00000
37 0.2162 -0.00000
38 0.4245 0.00000
39 0.5134 0.00000
40 0.5876 0.00000
41 0.7250 0.00000
42 0.8054 0.00000
43 0.8740 0.00000
44 0.9355 0.00000
45 0.9989 0.00000
46 1.0217 0.00000
47 1.0703 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.799 16.567 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
16.567 19.892 -0.000 -0.000 -0.000 0.001 -0.000 -0.000
-0.000 -0.000 -7.149 -0.002 -0.001 -9.874 -0.004 -0.002
-0.000 -0.000 -0.002 -7.100 -0.008 -0.004 -9.797 -0.013
-0.000 -0.000 -0.001 -0.008 -7.149 -0.002 -0.013 -9.874
0.000 0.001 -9.874 -0.004 -0.002 -12.981 -0.006 -0.003
-0.000 -0.000 -0.004 -9.797 -0.013 -0.006 -12.862 -0.021
-0.000 -0.000 -0.002 -0.013 -9.874 -0.003 -0.021 -12.980
total augmentation occupancy for first ion, spin component: 1
7.504 -3.431 -0.017 0.004 0.017 0.003 -0.003 -0.006
-3.431 1.645 0.026 0.000 -0.010 -0.003 0.002 0.004
-0.017 0.026 2.358 0.014 0.023 -0.432 -0.009 -0.006
0.004 0.000 0.014 2.058 0.055 -0.009 -0.243 -0.033
0.017 -0.010 0.023 0.055 2.350 -0.006 -0.033 -0.430
0.003 -0.003 -0.432 -0.009 -0.006 0.087 0.003 0.002
-0.003 0.002 -0.009 -0.243 -0.033 0.003 0.033 0.010
-0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 5.46929 5.46929 5.46929
Ewald 2175.72985 -185.69359 -192.75266 186.64832 -67.44638 23.44139
Hartree 2512.91696 524.57570 500.05870 98.04394 -52.33550 15.31763
E(xc) -230.15550 -230.80834 -230.74906 0.17544 -0.01963 0.11909
Local -5328.69379 -993.21541 -960.67957 -280.97460 120.20943 -33.74021
n-local 108.84091 106.60172 104.33429 1.38960 0.64513 0.36243
augment -20.33847 -20.05473 -20.90284 0.06976 0.22250 -0.27280
Kinetic 772.67634 789.68259 791.82215 -5.23078 -1.28117 -5.22711
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5544148 -3.4427716 -3.3997101 0.1216874 -0.0056145 0.0004228
in kB -2.6364828 -2.5536716 -2.5217308 0.0902615 -0.0041645 0.0003136
external PRESSURE = -2.5706284 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2160.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.587E+02 0.239E+02 -.183E+02 -.587E+02 -.226E+02 0.185E+02 0.147E-03 -.132E+01 -.165E+00 -.184E-03 0.102E-03 0.136E-04
-.548E+02 -.960E+01 -.280E+02 0.540E+02 0.100E+02 0.267E+02 0.797E+00 -.444E+00 0.126E+01 0.310E-03 0.227E-04 0.974E-04
0.257E+02 0.428E+02 0.664E+02 -.196E+02 -.426E+02 -.597E+02 -.612E+01 -.240E+00 -.666E+01 -.133E-03 -.178E-03 -.259E-03
0.295E+02 -.948E+02 -.101E+03 -.302E+02 0.960E+02 0.104E+03 0.692E+00 -.112E+01 -.245E+01 -.825E-03 -.152E-03 0.550E-03
0.119E+03 -.328E+01 0.199E+02 -.122E+03 0.374E+01 -.203E+02 0.246E+01 -.443E+00 0.391E+00 0.546E-04 0.315E-04 0.233E-04
-.107E+02 0.139E+03 -.141E+02 0.113E+02 -.141E+03 0.142E+02 -.595E+00 0.207E+01 -.190E+00 -.162E-03 0.445E-04 0.324E-04
-.719E+02 0.132E+01 0.120E+03 0.716E+02 -.171E+01 -.122E+03 0.308E+00 0.409E+00 0.221E+01 0.299E-03 0.205E-04 -.139E-03
-.107E+03 -.602E+02 -.334E+02 0.108E+03 0.609E+02 0.335E+02 -.182E+01 -.664E+00 -.895E-01 0.164E-03 0.157E-04 0.734E-04
0.294E+02 0.479E+02 -.127E+03 -.299E+02 -.485E+02 0.129E+03 0.563E+00 0.626E+00 -.233E+01 0.102E-03 -.829E-05 0.200E-03
-.711E+02 -.112E+03 0.808E+02 0.105E+03 0.107E+03 -.675E+02 -.340E+02 0.562E+01 -.133E+02 -.914E-03 0.315E-03 -.477E-03
0.227E+02 -.463E+02 -.138E+02 -.246E+02 0.488E+02 0.142E+02 0.183E+01 -.252E+01 -.343E+00 -.426E-04 -.119E-04 0.128E-04
-.155E+02 -.787E+01 -.472E+02 0.174E+02 0.739E+01 0.497E+02 -.191E+01 0.475E+00 -.251E+01 -.620E-04 0.844E-05 0.340E-04
0.223E+02 -.363E+02 0.384E+01 -.231E+02 0.392E+02 -.391E+01 0.784E+00 -.299E+01 0.621E-01 -.197E-05 -.120E-04 0.280E-05
0.255E+02 0.173E+02 -.262E+02 -.271E+02 -.187E+02 0.284E+02 0.160E+01 0.141E+01 -.223E+01 -.117E-05 0.155E-04 -.129E-04
0.206E+02 0.154E+02 0.368E+02 -.213E+02 -.167E+02 -.395E+02 0.771E+00 0.129E+01 0.267E+01 -.109E-04 0.177E-04 0.409E-04
-.136E+02 0.289E+02 0.286E+02 0.155E+02 -.294E+02 -.309E+02 -.190E+01 0.509E+00 0.233E+01 -.405E-04 -.267E-04 0.731E-05
0.237E+02 0.410E+02 0.613E+00 -.260E+02 -.430E+02 -.794E+00 0.232E+01 0.202E+01 0.192E+00 0.878E-05 0.131E-04 0.131E-04
-.125E+02 0.244E+02 -.367E+02 0.140E+02 -.248E+02 0.393E+02 -.154E+01 0.447E+00 -.265E+01 -.338E-04 -.339E-04 0.843E-05
0.279E+02 -.395E+02 0.972E+02 -.306E+02 0.417E+02 -.105E+03 0.271E+01 -.221E+01 0.749E+01 -.297E-03 0.186E-03 -.573E-03
-.148E+02 -.343E+02 0.359E+02 0.156E+02 0.368E+02 -.374E+02 -.752E+00 -.251E+01 0.157E+01 0.438E-04 -.594E-05 -.491E-04
-.236E+02 0.354E+02 0.313E+02 0.249E+02 -.378E+02 -.327E+02 -.128E+01 0.243E+01 0.134E+01 0.367E-04 0.188E-04 -.411E-04
-.255E+02 -.156E+02 0.278E+02 0.268E+02 0.161E+02 -.304E+02 -.138E+01 -.574E+00 0.265E+01 0.411E-04 0.259E-05 -.202E-05
-.275E+02 0.164E+02 -.247E+02 0.293E+02 -.182E+02 0.264E+02 -.179E+01 0.185E+01 -.164E+01 0.331E-04 0.147E-04 0.139E-04
-.816E+01 -.395E+02 -.222E+02 0.789E+01 0.422E+02 0.237E+02 0.264E+00 -.262E+01 -.151E+01 0.400E-04 -.964E-05 0.312E-04
0.234E+02 -.159E+02 -.285E+02 -.260E+02 0.175E+02 0.289E+02 0.256E+01 -.161E+01 -.444E+00 0.118E-04 0.513E-05 0.645E-04
-.150E+02 0.347E+01 -.448E+02 0.167E+02 -.324E+01 0.473E+02 -.168E+01 -.238E+00 -.249E+01 0.109E-04 0.793E-05 0.469E-04
0.576E+01 0.448E+02 -.144E+02 -.651E+01 -.477E+02 0.141E+02 0.754E+00 0.293E+01 0.368E+00 0.382E-05 -.267E-05 0.474E-04
0.268E+02 0.731E+02 0.407E+02 -.295E+02 -.793E+02 -.434E+02 0.270E+01 0.615E+01 0.273E+01 -.407E-04 -.946E-04 -.708E-04
0.386E+02 -.435E+02 0.480E+01 -.437E+02 0.485E+02 -.395E+01 0.512E+01 -.503E+01 -.862E+00 -.975E-05 0.149E-04 -.209E-04
-----------------------------------------------------------------------------------------------
0.286E+02 -.369E+01 0.146E+02 0.284E-13 0.000E+00 -.266E-14 -.286E+02 0.370E+01 -.146E+02 -.160E-02 0.320E-03 -.332E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.20279 5.59769 6.24929 -0.007457 -0.007682 0.017096
11.30326 5.83784 6.59711 -0.003169 0.001244 -0.013288
9.02317 5.32777 5.00064 -0.061388 0.034961 0.001543
5.23269 6.97623 6.49659 0.026551 0.000592 -0.043583
2.47503 5.72426 5.96088 0.003521 0.018422 0.005610
4.87781 3.97544 6.31007 -0.000941 0.010475 -0.007424
10.71038 5.62889 4.96131 0.019639 0.015303 0.015658
12.85052 6.57266 6.92334 0.001920 -0.001585 0.003436
10.33565 5.23138 7.92301 -0.005769 -0.002005 0.004955
6.32767 7.21207 5.25828 0.028850 -0.028021 0.015089
4.35551 8.17133 6.65263 -0.003434 -0.005642 0.015407
6.12171 6.74662 7.66619 -0.004982 -0.001771 -0.002745
2.11136 7.17102 5.92874 0.001437 -0.005976 -0.007189
1.70771 5.03696 7.04287 0.003181 0.007156 -0.015003
2.10996 5.09278 4.65613 -0.001299 -0.002688 0.004711
5.81134 3.72926 5.16953 -0.000572 -0.009184 -0.000661
3.73769 3.01425 6.21424 0.012808 0.005059 0.010329
5.62197 3.76285 7.58681 -0.004223 -0.001247 -0.008993
5.98177 7.47077 4.38833 -0.000754 -0.002659 0.016626
11.08391 6.86437 4.20413 -0.000458 -0.014384 0.007762
11.32775 4.43355 4.30760 -0.009773 0.007616 -0.000661
13.52151 6.84501 5.61422 -0.001647 0.001615 0.003462
13.72704 5.66601 7.72767 -0.010850 0.006432 -0.009880
12.71871 7.86264 7.67034 -0.000636 -0.009762 -0.003263
9.08536 6.01804 8.14319 0.002285 -0.003385 -0.004340
11.18480 5.36198 9.15105 -0.008377 -0.002415 -0.009042
9.97122 3.79334 7.74281 0.005559 0.010254 0.005601
8.64570 4.46903 4.61253 -0.010264 0.007299 0.004116
8.30255 6.04156 5.11751 0.030241 -0.028022 -0.005330
-----------------------------------------------------------------------------------
total drift: 0.017861 0.007357 -0.006836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -134.5989546214 eV
energy without entropy= -134.6172749098 energy(sigma->0) = -134.60506138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.2 %
volume of typ 2: 1.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.969 2.194 0.006 3.169
2 0.969 2.198 0.006 3.173
3 0.957 2.250 0.013 3.220
4 0.681 0.969 0.260 1.910
5 0.693 0.987 0.166 1.846
6 0.693 0.992 0.164 1.848
7 0.678 0.982 0.240 1.901
8 0.690 0.991 0.169 1.851
9 0.690 0.986 0.169 1.845
10 1.245 2.942 0.010 4.197
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.150 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.150 0.001 0.000 0.150
19 0.154 0.006 0.000 0.160
20 0.151 0.001 0.000 0.152
21 0.152 0.001 0.000 0.152
22 0.150 0.001 0.000 0.151
23 0.150 0.001 0.000 0.151
24 0.150 0.001 0.000 0.151
25 0.150 0.001 0.000 0.151
26 0.150 0.001 0.000 0.151
27 0.150 0.001 0.000 0.151
28 0.161 0.004 0.000 0.165
29 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 11.14 15.51 1.21 27.86
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): 151.060
User time (sec): 149.924
System time (sec): 1.136
Elapsed time (sec): 151.219
Maximum memory used (kb): 1197420.
Average memory used (kb): N/A
Minor page faults: 167233
Major page faults: 0
Voluntary context switches: 2461