./iterations/neb1_max2_image01_iter55_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 22:56:39
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 0.313 0.442 0.515- 4 1.68 6 1.74 5 1.75
2 0.723 0.509 0.551- 8 1.72 9 1.73 7 1.73
3 0.588 0.451 0.418- 28 0.99 29 1.03 7 1.61
4 0.370 0.556 0.554- 11 1.35 12 1.44 10 1.67 1 1.68
5 0.198 0.454 0.494- 13 1.48 15 1.50 14 1.50 1 1.75
6 0.357 0.309 0.524- 18 1.48 16 1.49 17 1.49 1 1.74
7 0.691 0.488 0.415- 21 1.40 20 1.47 3 1.61 2 1.73
8 0.825 0.569 0.579- 22 1.50 24 1.50 23 1.50 2 1.72
9 0.661 0.458 0.661- 25 1.50 27 1.50 26 1.50 2 1.73
10 0.419 0.608 0.441- 19 1.05 4 1.67
11 0.327 0.654 0.547- 4 1.35
12 0.440 0.539 0.634- 4 1.44
13 0.173 0.574 0.491- 5 1.48
14 0.146 0.396 0.584- 5 1.50
15 0.173 0.401 0.386- 5 1.50
16 0.418 0.287 0.428- 6 1.49
17 0.281 0.229 0.515- 6 1.49
18 0.406 0.290 0.629- 6 1.48
19 0.430 0.603 0.355- 10 1.05
20 0.709 0.593 0.354- 7 1.47
21 0.726 0.394 0.362- 7 1.40
22 0.872 0.593 0.471- 8 1.50
23 0.885 0.495 0.646- 8 1.50
24 0.819 0.677 0.642- 8 1.50
25 0.577 0.523 0.682- 9 1.50
26 0.716 0.469 0.766- 9 1.50
27 0.635 0.338 0.648- 9 1.50
28 0.548 0.394 0.387- 3 0.99
29 0.539 0.511 0.426- 3 1.03
LATTYP: Found a simple tetragonal cell.
ALAT = 12.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 12.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2160.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.312882720 0.442398200 0.514548630
0.723295220 0.509134950 0.551495880
0.587909900 0.451049330 0.418491550
0.370214310 0.555807670 0.554499230
0.197912780 0.454168010 0.494216850
0.357192850 0.308670980 0.523735470
0.690750980 0.488252050 0.414991280
0.825257700 0.568892350 0.578789410
0.660950070 0.458189710 0.661142340
0.419249930 0.607873900 0.441188690
0.326846610 0.654274380 0.546799790
0.440300520 0.539442880 0.634307870
0.172703610 0.573600700 0.491088730
0.145772400 0.396388900 0.583687800
0.172801990 0.401166690 0.385840240
0.418249420 0.287200970 0.428223690
0.281325270 0.228527580 0.515082330
0.406307760 0.289632030 0.628971890
0.429786590 0.602757640 0.354714730
0.708780780 0.592562950 0.354410940
0.725791390 0.394022570 0.362169990
0.871719420 0.592581450 0.470977490
0.885408540 0.494761080 0.646289390
0.818630870 0.676767800 0.641606830
0.577077710 0.522616650 0.681735900
0.715521720 0.468800750 0.765648250
0.634747020 0.338448890 0.648429110
0.547869860 0.393826230 0.387174750
0.539175970 0.511151020 0.426161600
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)
0.31288272 0.44239820 0.51454863
0.72329522 0.50913495 0.55149588
0.58790990 0.45104933 0.41849155
0.37021431 0.55580767 0.55449923
0.19791278 0.45416801 0.49421685
0.35719285 0.30867098 0.52373547
0.69075098 0.48825205 0.41499128
0.82525770 0.56889235 0.57878941
0.66095007 0.45818971 0.66114234
0.41924993 0.60787390 0.44118869
0.32684661 0.65427438 0.54679979
0.44030052 0.53944288 0.63430787
0.17270361 0.57360070 0.49108873
0.14577240 0.39638890 0.58368780
0.17280199 0.40116669 0.38584024
0.41824942 0.28720097 0.42822369
0.28132527 0.22852758 0.51508233
0.40630776 0.28963203 0.62897189
0.42978659 0.60275764 0.35471473
0.70878078 0.59256295 0.35441094
0.72579139 0.39402257 0.36216999
0.87171942 0.59258145 0.47097749
0.88540854 0.49476108 0.64628939
0.81863087 0.67676780 0.64160683
0.57707771 0.52261665 0.68173590
0.71552172 0.46880075 0.76564825
0.63474702 0.33844889 0.64842911
0.54786986 0.39382623 0.38717475
0.53917597 0.51115102 0.42616160
position of ions in cartesian coordinates (Angst):
4.69324080 5.30877840 6.17458356
10.84942830 6.10961940 6.61795056
8.81864850 5.41259196 5.02189860
5.55321465 6.66969204 6.65399076
2.96869170 5.45001612 5.93060220
5.35789275 3.70405176 6.28482564
10.36126470 5.85902460 4.97989536
12.37886550 6.82670820 6.94547292
9.91425105 5.49827652 7.93370808
6.28874895 7.29448680 5.29426428
4.90269915 7.85129256 6.56159748
6.60450780 6.47331456 7.61169444
2.59055415 6.88320840 5.89306476
2.18658600 4.75666680 7.00425360
2.59202985 4.81400028 4.63008288
6.27374130 3.44641164 5.13868428
4.21987905 2.74233096 6.18098796
6.09461640 3.47558436 7.54766268
6.44679885 7.23309168 4.25657676
10.63171170 7.11075540 4.25293128
10.88687085 4.72827084 4.34603988
13.07579130 7.11097740 5.65172988
13.28112810 5.93713296 7.75547268
12.27946305 8.12121360 7.69928196
8.65616565 6.27139980 8.18083080
10.73282580 5.62560900 9.18777900
9.52120530 4.06138668 7.78114932
8.21804790 4.72591476 4.64609700
8.08763955 6.13381224 5.11393920
--------------------------------------------------------------------------------------------------------
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 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. 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 2426
Maximum index for augmentation-charges 4338 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.137
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.4186477E+03 (-0.1590483E+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 = 2037.41262077
-Hartree energ DENC = -3537.46758316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.53737077
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.02138860
eigenvalues EBANDS = -342.47870478
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.64769655 eV
energy without entropy = 418.66908515 energy(sigma->0) = 418.65482608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4241473E+03 (-0.4046969E+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 = 2037.41262077
-Hartree energ DENC = -3537.46758316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.53737077
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00304430
eigenvalues EBANDS = -766.65043739
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.49960316 eV
energy without entropy = -5.50264746 energy(sigma->0) = -5.50061793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1331729E+03 (-0.1323789E+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 = 2037.41262077
-Hartree energ DENC = -3537.46758316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.53737077
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01582971
eigenvalues EBANDS = -899.83610553
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.67248589 eV
energy without entropy = -138.68831560 energy(sigma->0) = -138.67776246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.9221933E+01 (-0.9199192E+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 = 2037.41262077
-Hartree energ DENC = -3537.46758316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.53737077
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01825837
eigenvalues EBANDS = -909.06046687
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.89441858 eV
energy without entropy = -147.91267695 energy(sigma->0) = -147.90050470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2497350E+00 (-0.2496072E+00)
number of electron 64.0000037 magnetization
augmentation part 1.0454410 magnetization
Broyden mixing:
rms(total) = 0.25980E+01 rms(broyden)= 0.25968E+01
rms(prec ) = 0.29164E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3537.46758316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.53737077
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.01852848
eigenvalues EBANDS = -909.31047196
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.14415356 eV
energy without entropy = -148.16268203 energy(sigma->0) = -148.15032971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 457
total energy-change (2. order) : 0.1338158E+02 (-0.3786351E+01)
number of electron 64.0000022 magnetization
augmentation part 0.6030643 magnetization
Broyden mixing:
rms(total) = 0.13780E+01 rms(broyden)= 0.13778E+01
rms(prec ) = 0.14707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2984
1.2984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3655.22362694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.52624771
PAW double counting = 3323.06668066 -3224.49373087
entropy T*S EENTRO = 0.04126877
eigenvalues EBANDS = -784.73802131
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.76256979 eV
energy without entropy = -134.80383856 energy(sigma->0) = -134.77632605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.1585625E+01 (-0.5474599E+00)
number of electron 64.0000020 magnetization
augmentation part 0.4674523 magnetization
Broyden mixing:
rms(total) = 0.61199E+00 rms(broyden)= 0.61176E+00
rms(prec ) = 0.67229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3339
1.3339 1.3339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3703.79768834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.50132894
PAW double counting = 5788.53497801 -5690.54580578
entropy T*S EENTRO = 0.04214032
eigenvalues EBANDS = -737.97051006
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.17694471 eV
energy without entropy = -133.21908502 energy(sigma->0) = -133.19099148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.6135380E+00 (-0.9518868E-01)
number of electron 64.0000021 magnetization
augmentation part 0.4999561 magnetization
Broyden mixing:
rms(total) = 0.22336E+00 rms(broyden)= 0.22334E+00
rms(prec ) = 0.26353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.2561 1.1220 1.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3723.56574078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.23252784
PAW double counting = 6744.16991223 -6646.38609495
entropy T*S EENTRO = 0.02384387
eigenvalues EBANDS = -719.09646716
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.56340675 eV
energy without entropy = -132.58725062 energy(sigma->0) = -132.57135470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1649679E+00 (-0.3396396E-01)
number of electron 64.0000022 magnetization
augmentation part 0.5045378 magnetization
Broyden mixing:
rms(total) = 0.65045E-01 rms(broyden)= 0.64988E-01
rms(prec ) = 0.99740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.2097 1.1492 1.1492 0.9940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3746.16823174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.77491236
PAW double counting = 7309.58328959 -7211.95916914
entropy T*S EENTRO = 0.01503882
eigenvalues EBANDS = -697.70289090
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.39843881 eV
energy without entropy = -132.41347763 energy(sigma->0) = -132.40345175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) : 0.1822749E-01 (-0.5538133E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4986573 magnetization
Broyden mixing:
rms(total) = 0.43230E-01 rms(broyden)= 0.43219E-01
rms(prec ) = 0.71615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
1.9787 1.9787 0.9522 1.1442 1.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3752.41044991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.98898652
PAW double counting = 7301.36256529 -7203.72436686
entropy T*S EENTRO = 0.01304942
eigenvalues EBANDS = -691.66860797
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38021131 eV
energy without entropy = -132.39326073 energy(sigma->0) = -132.38456112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) : 0.1003194E-01 (-0.1785236E-02)
number of electron 64.0000021 magnetization
augmentation part 0.4980953 magnetization
Broyden mixing:
rms(total) = 0.22468E-01 rms(broyden)= 0.22460E-01
rms(prec ) = 0.46967E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
2.2625 2.2625 1.0220 1.0220 1.0872 1.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3758.06946518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.15104895
PAW double counting = 7276.11216089 -7178.44280423
entropy T*S EENTRO = 0.01307065
eigenvalues EBANDS = -686.19280266
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.37017937 eV
energy without entropy = -132.38325003 energy(sigma->0) = -132.37453626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.4259049E-02 (-0.5447803E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4979178 magnetization
Broyden mixing:
rms(total) = 0.13546E-01 rms(broyden)= 0.13544E-01
rms(prec ) = 0.32021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.7206 2.5388 0.9300 1.1491 1.1491 1.1407 1.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3763.07875101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.30243662
PAW double counting = 7262.97796075 -7165.29771223
entropy T*S EENTRO = 0.01294133
eigenvalues EBANDS = -681.34140799
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.36592032 eV
energy without entropy = -132.37886165 energy(sigma->0) = -132.37023410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7364291E-03 (-0.7100523E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4986351 magnetization
Broyden mixing:
rms(total) = 0.10904E-01 rms(broyden)= 0.10901E-01
rms(prec ) = 0.20372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
2.7293 2.6817 1.0812 1.0812 1.2343 1.2343 1.1855 0.9351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3767.96873592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.40620073
PAW double counting = 7242.15878197 -7144.46391646
entropy T*S EENTRO = 0.01274324
eigenvalues EBANDS = -676.57034251
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.36665675 eV
energy without entropy = -132.37939999 energy(sigma->0) = -132.37090450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 489
total energy-change (2. order) :-0.6496527E-02 (-0.2402498E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4993571 magnetization
Broyden mixing:
rms(total) = 0.63246E-02 rms(broyden)= 0.63192E-02
rms(prec ) = 0.12042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6995
4.2569 2.5286 2.1643 1.1074 1.1074 1.1266 1.1266 0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3770.27518578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.42638282
PAW double counting = 7238.31296817 -7140.61229843
entropy T*S EENTRO = 0.01284338
eigenvalues EBANDS = -674.29647566
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.37315328 eV
energy without entropy = -132.38599666 energy(sigma->0) = -132.37743441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4348606E-02 (-0.1384060E-03)
number of electron 64.0000021 magnetization
augmentation part 0.4990203 magnetization
Broyden mixing:
rms(total) = 0.61255E-02 rms(broyden)= 0.61240E-02
rms(prec ) = 0.90311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
4.9996 2.5598 2.1916 0.9698 1.0729 1.0729 1.1374 1.1374 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.11335369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.45239758
PAW double counting = 7238.82470914 -7141.12387551
entropy T*S EENTRO = 0.01279351
eigenvalues EBANDS = -672.48878511
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.37750189 eV
energy without entropy = -132.39029540 energy(sigma->0) = -132.38176639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3048049E-02 (-0.6735302E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4984956 magnetization
Broyden mixing:
rms(total) = 0.30995E-02 rms(broyden)= 0.30975E-02
rms(prec ) = 0.55794E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
5.7333 2.6489 2.3436 1.1404 1.1404 1.1023 1.1023 1.2168 1.2168 0.9831
0.7977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.51985803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.45072894
PAW double counting = 7239.11558060 -7141.41606304
entropy T*S EENTRO = 0.01268302
eigenvalues EBANDS = -672.08223363
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38054993 eV
energy without entropy = -132.39323295 energy(sigma->0) = -132.38477761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 505
total energy-change (2. order) :-0.4178347E-02 (-0.6171448E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4986612 magnetization
Broyden mixing:
rms(total) = 0.38966E-02 rms(broyden)= 0.38949E-02
rms(prec ) = 0.51497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
6.5051 2.8768 2.3492 2.2266 1.0235 1.0235 1.1177 1.1177 1.1214 1.1214
0.9732 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.78315135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.44330443
PAW double counting = 7241.64729245 -7143.94960000
entropy T*S EENTRO = 0.01269639
eigenvalues EBANDS = -671.81388240
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38472828 eV
energy without entropy = -132.39742467 energy(sigma->0) = -132.38896041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2117698E-02 (-0.2494305E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4985937 magnetization
Broyden mixing:
rms(total) = 0.15352E-02 rms(broyden)= 0.15346E-02
rms(prec ) = 0.23608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9203
7.1704 3.4443 2.3773 2.3773 1.0894 1.0894 1.1069 1.1069 1.2261 1.2261
0.9458 0.9458 0.8585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.86905615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43794976
PAW double counting = 7241.92997639 -7144.23226260
entropy T*S EENTRO = 0.01275075
eigenvalues EBANDS = -671.72481632
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38684598 eV
energy without entropy = -132.39959673 energy(sigma->0) = -132.39109623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1010818E-02 (-0.1467578E-04)
number of electron 64.0000021 magnetization
augmentation part 0.4987334 magnetization
Broyden mixing:
rms(total) = 0.11866E-02 rms(broyden)= 0.11852E-02
rms(prec ) = 0.16839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
7.4076 3.6949 2.3368 2.3368 1.0636 1.0636 1.0997 1.0997 1.1849 1.1849
1.2236 0.9715 0.9715 0.8667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.82836911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43318348
PAW double counting = 7241.51301644 -7143.81450337
entropy T*S EENTRO = 0.01273677
eigenvalues EBANDS = -671.76253321
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38785680 eV
energy without entropy = -132.40059357 energy(sigma->0) = -132.39210239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.4185052E-03 (-0.1436665E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4987113 magnetization
Broyden mixing:
rms(total) = 0.78356E-03 rms(broyden)= 0.78346E-03
rms(prec ) = 0.11535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
8.0792 4.4994 2.5960 2.5960 2.0768 1.0963 1.0963 1.1052 1.1052 1.1913
1.1913 1.0480 0.8883 0.9376 0.9376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.86840842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43481132
PAW double counting = 7241.70274696 -7144.00440589
entropy T*S EENTRO = 0.01272316
eigenvalues EBANDS = -671.72435465
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38827530 eV
energy without entropy = -132.40099846 energy(sigma->0) = -132.39251636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.5001031E-03 (-0.6287976E-05)
number of electron 64.0000021 magnetization
augmentation part 0.4986070 magnetization
Broyden mixing:
rms(total) = 0.46195E-03 rms(broyden)= 0.46151E-03
rms(prec ) = 0.60206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0059
8.1546 5.0209 2.6335 2.6335 1.9677 1.1045 1.1045 1.0958 1.0958 1.1697
1.1697 1.1872 0.9998 0.9998 0.9258 0.8313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.88036883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43504554
PAW double counting = 7240.81365746 -7143.11505511
entropy T*S EENTRO = 0.01270170
eigenvalues EBANDS = -671.71336837
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38877541 eV
energy without entropy = -132.40147710 energy(sigma->0) = -132.39300931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5393017E-04 (-0.4191939E-06)
number of electron 64.0000021 magnetization
augmentation part 0.4986446 magnetization
Broyden mixing:
rms(total) = 0.21189E-03 rms(broyden)= 0.21175E-03
rms(prec ) = 0.32260E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0375
8.3740 5.5383 2.9380 2.5322 1.8355 1.8355 1.1118 1.1118 1.1045 1.1045
1.2395 1.2395 1.0407 1.0407 0.9193 0.8358 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.87456234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43443523
PAW double counting = 7240.84680122 -7143.14811211
entropy T*S EENTRO = 0.01271223
eigenvalues EBANDS = -671.71871576
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38882934 eV
energy without entropy = -132.40154156 energy(sigma->0) = -132.39306674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.6782268E-04 (-0.6930746E-06)
number of electron 64.0000021 magnetization
augmentation part 0.4986833 magnetization
Broyden mixing:
rms(total) = 0.31105E-03 rms(broyden)= 0.31094E-03
rms(prec ) = 0.36927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0261
8.6494 5.6471 3.1421 2.5069 1.9116 1.9116 1.1134 1.1134 1.2287 1.2287
1.1068 1.1068 1.0519 1.0519 0.9535 0.9535 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.88259075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43455030
PAW double counting = 7240.94777687 -7143.24913749
entropy T*S EENTRO = 0.01272228
eigenvalues EBANDS = -671.71083057
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38889716 eV
energy without entropy = -132.40161944 energy(sigma->0) = -132.39313792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.1633747E-04 (-0.1473849E-06)
number of electron 64.0000021 magnetization
augmentation part 0.4986711 magnetization
Broyden mixing:
rms(total) = 0.94329E-04 rms(broyden)= 0.94276E-04
rms(prec ) = 0.13265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0773
8.9602 6.0547 3.4492 2.4025 2.4025 2.1131 1.1379 1.1379 1.2777 1.2777
1.0926 1.0926 1.2293 1.2293 0.9898 0.9659 0.9659 0.8449 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.88815549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43480272
PAW double counting = 7240.97612720 -7143.27758434
entropy T*S EENTRO = 0.01271575
eigenvalues EBANDS = -671.70543154
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38891350 eV
energy without entropy = -132.40162924 energy(sigma->0) = -132.39315208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.1734900E-04 (-0.3325013E-06)
number of electron 64.0000021 magnetization
augmentation part 0.4986382 magnetization
Broyden mixing:
rms(total) = 0.27754E-03 rms(broyden)= 0.27744E-03
rms(prec ) = 0.31608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0463
9.0501 6.1581 3.6393 2.4785 2.4785 1.6331 1.6331 1.1422 1.1422 1.1109
1.1109 1.1064 1.1064 1.2345 1.2345 0.8723 0.9711 0.9711 0.9261 0.9261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.89142037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43492617
PAW double counting = 7241.14686502 -7143.44841841
entropy T*S EENTRO = 0.01271112
eigenvalues EBANDS = -671.70220659
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38893084 eV
energy without entropy = -132.40164197 energy(sigma->0) = -132.39316789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3126805E-05 (-0.8468980E-07)
number of electron 64.0000021 magnetization
augmentation part 0.4986382 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 2037.41262077
-Hartree energ DENC = -3772.88959035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.43477297
PAW double counting = 7241.12034169 -7143.42179798
entropy T*S EENTRO = 0.01271639
eigenvalues EBANDS = -671.70398889
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.38893397 eV
energy without entropy = -132.40165036 energy(sigma->0) = -132.39317277
--------------------------------------------------------------------------------------------------------
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 -72.6403 2 -71.9938 3 -72.1591 4 -93.0912 5 -93.0876
6 -93.2101 7 -92.4299 8 -92.6175 9 -92.6042 10 -79.4367
11 -40.6961 12 -40.6540 13 -40.3247 14 -40.1263 15 -40.1099
16 -40.3681 17 -40.3789 18 -40.4572 19 -43.4622 20 -39.7331
21 -39.9452 22 -39.8651 23 -39.6938 24 -39.6868 25 -39.6968
26 -39.7507 27 -39.7139 28 -43.4147 29 -42.6052
E-fermi : -5.1654 XC(G=0): -1.8377 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4405 2.00000
2 -20.8563 2.00000
3 -20.6021 2.00000
4 -19.8446 2.00000
5 -13.8463 2.00000
6 -13.2893 2.00000
7 -13.1747 2.00000
8 -12.7461 2.00000
9 -12.3123 2.00000
10 -11.4731 2.00000
11 -10.8776 2.00000
12 -10.6097 2.00000
13 -9.8031 2.00000
14 -9.5314 2.00000
15 -9.3217 2.00000
16 -9.0235 2.00000
17 -8.6671 2.00000
18 -8.4145 2.00000
19 -8.3583 2.00000
20 -8.1900 2.00000
21 -7.9155 2.00000
22 -7.7792 2.00000
23 -7.4857 2.00000
24 -7.2234 2.00000
25 -7.2003 2.00000
26 -7.1703 2.00000
27 -7.0099 2.00000
28 -6.8941 2.00000
29 -5.9774 2.00000
30 -5.8313 2.00003
31 -5.6531 2.00304
32 -5.3326 1.99731
33 -0.6890 -0.00000
34 -0.5637 -0.00000
35 -0.2197 -0.00000
36 0.0324 -0.00000
37 0.2497 0.00000
38 0.3776 0.00000
39 0.5219 0.00000
40 0.5846 0.00000
41 0.6860 0.00000
42 0.7375 0.00000
43 0.9068 0.00000
44 0.9365 0.00000
45 1.0590 0.00000
46 1.1045 0.00000
47 1.2024 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.4403 2.00000
2 -20.8562 2.00000
3 -20.6021 2.00000
4 -19.8446 2.00000
5 -13.8461 2.00000
6 -13.2893 2.00000
7 -13.1746 2.00000
8 -12.7461 2.00000
9 -12.3122 2.00000
10 -11.4730 2.00000
11 -10.8774 2.00000
12 -10.6095 2.00000
13 -9.8030 2.00000
14 -9.5312 2.00000
15 -9.3216 2.00000
16 -9.0234 2.00000
17 -8.6670 2.00000
18 -8.4145 2.00000
19 -8.3581 2.00000
20 -8.1899 2.00000
21 -7.9155 2.00000
22 -7.7792 2.00000
23 -7.4856 2.00000
24 -7.2233 2.00000
25 -7.2003 2.00000
26 -7.1702 2.00000
27 -7.0097 2.00000
28 -6.8939 2.00000
29 -5.9770 2.00000
30 -5.8312 2.00003
31 -5.6528 2.00305
32 -5.3324 1.99693
33 -0.6850 -0.00000
34 -0.5512 -0.00000
35 -0.1667 -0.00000
36 0.0309 -0.00000
37 0.2526 0.00000
38 0.3413 0.00000
39 0.5390 0.00000
40 0.5948 0.00000
41 0.7480 0.00000
42 0.8028 0.00000
43 0.8223 0.00000
44 0.9108 0.00000
45 1.0069 0.00000
46 1.0619 0.00000
47 1.1135 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.4404 2.00000
2 -20.8562 2.00000
3 -20.6021 2.00000
4 -19.8446 2.00000
5 -13.8461 2.00000
6 -13.2893 2.00000
7 -13.1746 2.00000
8 -12.7461 2.00000
9 -12.3122 2.00000
10 -11.4730 2.00000
11 -10.8775 2.00000
12 -10.6096 2.00000
13 -9.8030 2.00000
14 -9.5313 2.00000
15 -9.3216 2.00000
16 -9.0234 2.00000
17 -8.6669 2.00000
18 -8.4143 2.00000
19 -8.3582 2.00000
20 -8.1899 2.00000
21 -7.9154 2.00000
22 -7.7792 2.00000
23 -7.4856 2.00000
24 -7.2233 2.00000
25 -7.2003 2.00000
26 -7.1705 2.00000
27 -7.0098 2.00000
28 -6.8940 2.00000
29 -5.9770 2.00000
30 -5.8313 2.00003
31 -5.6525 2.00307
32 -5.3324 1.99687
33 -0.7148 -0.00000
34 -0.5615 -0.00000
35 -0.0854 -0.00000
36 0.0388 -0.00000
37 0.2207 0.00000
38 0.4133 0.00000
39 0.5028 0.00000
40 0.5877 0.00000
41 0.6355 0.00000
42 0.7536 0.00000
43 0.8208 0.00000
44 0.9939 0.00000
45 1.0201 0.00000
46 1.1046 0.00000
47 1.1765 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.4402 2.00000
2 -20.8562 2.00000
3 -20.6021 2.00000
4 -19.8445 2.00000
5 -13.8461 2.00000
6 -13.2892 2.00000
7 -13.1745 2.00000
8 -12.7460 2.00000
9 -12.3121 2.00000
10 -11.4729 2.00000
11 -10.8773 2.00000
12 -10.6095 2.00000
13 -9.8029 2.00000
14 -9.5311 2.00000
15 -9.3215 2.00000
16 -9.0233 2.00000
17 -8.6669 2.00000
18 -8.4145 2.00000
19 -8.3581 2.00000
20 -8.1898 2.00000
21 -7.9154 2.00000
22 -7.7792 2.00000
23 -7.4856 2.00000
24 -7.2232 2.00000
25 -7.2003 2.00000
26 -7.1703 2.00000
27 -7.0096 2.00000
28 -6.8939 2.00000
29 -5.9768 2.00000
30 -5.8310 2.00003
31 -5.6524 2.00308
32 -5.3322 1.99654
33 -0.7101 -0.00000
34 -0.5486 -0.00000
35 -0.0461 -0.00000
36 0.0413 -0.00000
37 0.2898 0.00000
38 0.3577 0.00000
39 0.5229 0.00000
40 0.5780 0.00000
41 0.6791 0.00000
42 0.7682 0.00000
43 0.8451 0.00000
44 0.9056 0.00000
45 0.9697 0.00000
46 1.0457 0.00000
47 1.1537 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
13.825 16.599 -0.001 -0.001 -0.001 -0.001 -0.003 -0.000
16.599 19.931 -0.001 -0.001 -0.001 -0.001 -0.004 -0.000
-0.001 -0.001 -7.173 -0.008 0.001 -9.912 -0.013 0.001
-0.001 -0.001 -0.008 -7.125 -0.011 -0.013 -9.837 -0.018
-0.001 -0.001 0.001 -0.011 -7.169 0.001 -0.018 -9.905
-0.001 -0.001 -9.912 -0.013 0.001 -13.040 -0.021 0.002
-0.003 -0.004 -0.013 -9.837 -0.018 -0.021 -12.923 -0.028
-0.000 -0.000 0.001 -0.018 -9.905 0.002 -0.028 -13.030
total augmentation occupancy for first ion, spin component: 1
7.849 -3.658 0.035 0.206 -0.009 -0.014 -0.056 0.001
-3.658 1.790 -0.002 -0.189 0.026 0.008 0.037 -0.002
0.035 -0.002 2.431 0.031 0.028 -0.446 -0.025 0.001
0.206 -0.189 0.031 2.087 0.072 -0.026 -0.261 -0.043
-0.009 0.026 0.028 0.072 2.373 0.002 -0.043 -0.430
-0.014 0.008 -0.446 -0.026 0.002 0.091 0.007 -0.000
-0.056 0.037 -0.025 -0.261 -0.043 0.007 0.038 0.012
0.001 -0.002 0.001 -0.043 -0.430 -0.000 0.012 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 2032.91014 30.76943 -26.26891 303.66770 -60.39821 58.07833
Hartree 2394.81487 731.83781 646.23421 175.99178 -53.34330 48.01051
E(xc) -231.73951 -232.58619 -232.06172 0.29909 -0.00653 -0.08067
Local -5068.81744 -1420.38577 -1272.42257 -468.94687 119.61928 -107.78978
n-local 110.80428 112.32409 105.69372 1.27973 1.33209 2.79131
augment -20.20931 -20.46657 -21.27872 -0.09979 -0.21928 0.09092
Kinetic 787.13955 799.74915 791.72007 -12.10719 -4.67829 -1.46012
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 10.3718733 6.7112380 -2.9146273 0.0844473 2.3057713 -0.3595028
in kB 7.6933242 4.9780525 -2.1619212 0.0626387 1.7103030 -0.2666607
external PRESSURE = 3.5031518 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
-----------------------------------------------------------------------------------------------
0.768E+02 0.468E+02 -.549E+01 -.758E+02 -.462E+02 0.152E+00 -.184E+01 -.159E+01 0.602E+01 -.262E-03 -.167E-03 -.241E-04
-.745E+02 -.203E+02 -.358E+02 0.723E+02 0.217E+02 0.343E+02 0.260E+01 -.130E+01 0.166E+01 0.173E-03 0.672E-04 0.973E-04
0.905E+00 0.679E+02 0.790E+02 0.626E+01 -.712E+02 -.709E+02 -.119E+02 0.429E+01 -.762E+01 -.275E-04 0.775E-04 -.274E-04
0.314E+02 -.668E+02 -.144E+03 -.331E+02 0.709E+02 0.142E+03 0.334E+01 -.443E+01 -.765E+00 0.924E-04 0.183E-03 -.237E-03
0.143E+03 0.176E+01 0.170E+02 -.146E+03 -.133E+01 -.178E+02 0.248E+01 -.725E+00 0.550E+00 -.222E-03 0.136E-04 -.124E-04
-.231E+01 0.149E+03 -.160E+02 0.263E+01 -.151E+03 0.161E+02 -.442E+00 0.191E+01 -.339E+00 -.646E-04 -.138E-03 -.269E-04
-.108E+03 -.144E+02 0.125E+03 0.105E+03 0.111E+02 -.129E+03 0.451E+01 0.453E+01 0.329E+01 0.181E-03 0.106E-03 0.990E-04
-.127E+03 -.628E+02 -.348E+02 0.129E+03 0.636E+02 0.349E+02 -.109E+01 -.399E+00 0.229E+00 0.165E-04 -.848E-04 0.265E-04
0.137E+02 0.463E+02 -.136E+03 -.147E+02 -.470E+02 0.139E+03 0.495E+00 0.399E+00 -.199E+01 0.164E-03 0.100E-03 -.328E-04
-.104E+02 -.172E+03 0.102E+03 0.155E+02 0.189E+03 -.907E+02 -.292E+01 -.174E+02 -.151E+02 -.293E-04 0.226E-03 0.237E-03
0.308E+02 -.526E+02 -.163E+02 -.350E+02 0.587E+02 0.171E+02 0.155E+01 -.355E+01 0.823E+00 0.631E-05 0.115E-04 -.422E-04
-.139E+02 -.726E+01 -.463E+02 0.170E+02 0.650E+01 0.495E+02 -.265E+01 0.386E+00 -.226E+01 0.618E-05 0.121E-04 -.207E-05
0.290E+02 -.349E+02 0.355E+01 -.298E+02 0.381E+02 -.361E+01 0.849E+00 -.305E+01 0.957E-01 -.333E-04 -.226E-04 0.226E-05
0.317E+02 0.174E+02 -.259E+02 -.332E+02 -.187E+02 0.281E+02 0.163E+01 0.141E+01 -.217E+01 -.125E-04 0.255E-04 -.200E-04
0.254E+02 0.161E+02 0.363E+02 -.261E+02 -.174E+02 -.390E+02 0.801E+00 0.129E+01 0.266E+01 -.144E-04 0.631E-05 0.341E-04
-.119E+02 0.322E+02 0.294E+02 0.138E+02 -.328E+02 -.319E+02 -.185E+01 0.581E+00 0.236E+01 -.307E-04 -.208E-04 -.174E-04
0.261E+02 0.417E+02 0.656E+00 -.284E+02 -.438E+02 -.847E+00 0.232E+01 0.203E+01 0.215E+00 0.118E-05 0.244E-05 -.785E-05
-.106E+02 0.273E+02 -.371E+02 0.123E+02 -.278E+02 0.400E+02 -.159E+01 0.528E+00 -.270E+01 -.250E-04 -.279E-04 0.103E-04
-.606E+01 -.157E+02 0.980E+02 0.630E+01 0.153E+02 -.101E+03 -.957E+00 0.117E+00 0.605E+01 -.341E-04 0.266E-04 0.189E-03
-.168E+02 -.373E+02 0.370E+02 0.175E+02 0.403E+02 -.388E+02 -.567E+00 -.271E+01 0.159E+01 0.266E-04 -.775E-05 -.117E-04
-.293E+02 0.372E+02 0.343E+02 0.319E+02 -.416E+02 -.368E+02 -.117E+01 0.296E+01 0.165E+01 0.246E-04 0.413E-04 -.910E-05
-.314E+02 -.158E+02 0.269E+02 0.328E+02 0.164E+02 -.295E+02 -.146E+01 -.611E+00 0.259E+01 0.177E-04 -.280E-04 0.163E-04
-.327E+02 0.153E+02 -.237E+02 0.344E+02 -.170E+02 0.252E+02 -.181E+01 0.175E+01 -.162E+01 0.103E-04 0.224E-04 -.332E-05
-.119E+02 -.395E+02 -.221E+02 0.117E+02 0.420E+02 0.236E+02 0.169E+00 -.260E+01 -.151E+01 0.189E-04 -.518E-04 0.195E-04
0.189E+02 -.174E+02 -.322E+02 -.214E+02 0.189E+02 0.327E+02 0.253E+01 -.155E+01 -.521E+00 0.345E-04 0.272E-05 0.944E-05
-.172E+02 0.303E+01 -.459E+02 0.188E+02 -.279E+01 0.483E+02 -.158E+01 -.223E+00 -.254E+01 0.224E-04 0.166E-04 0.107E-04
0.209E+01 0.452E+02 -.173E+02 -.282E+01 -.481E+02 0.170E+02 0.820E+00 0.291E+01 0.305E+00 0.129E-04 0.308E-04 0.175E-04
0.376E+02 0.662E+02 0.456E+02 -.424E+02 -.735E+02 -.493E+02 0.501E+01 0.538E+01 0.290E+01 -.409E-04 -.175E-04 -.356E-04
0.342E+02 -.425E+02 0.104E+02 -.388E+02 0.478E+02 -.927E+01 0.496E+01 -.471E+01 -.587E+00 -.500E-04 0.457E-04 -.345E-05
-----------------------------------------------------------------------------------------------
-.227E+01 0.144E+02 0.672E+01 -.426E-13 0.178E-12 -.444E-13 0.227E+01 -.144E+02 -.672E+01 -.370E-04 0.452E-03 0.257E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69324 5.30878 6.17458 -0.883516 -1.018057 0.676397
10.84943 6.10962 6.61795 0.403869 0.072643 0.165997
8.81865 5.41259 5.02190 -4.715541 0.997171 0.512351
5.55321 6.66969 6.65399 1.673122 -0.356594 -2.353790
2.96869 5.45002 5.93060 -0.516182 -0.298609 -0.265760
5.35789 3.70405 6.28483 -0.120987 -0.459167 -0.238477
10.36126 5.85902 4.97990 1.948179 1.200743 0.251848
12.37887 6.82671 6.94547 0.846042 0.391949 0.350145
9.91425 5.49828 7.93371 -0.473680 -0.285310 0.525225
6.28875 7.29449 5.29426 2.151607 0.038410 -4.050130
4.90270 7.85129 6.56160 -2.608103 2.518307 1.623432
6.60451 6.47331 7.61169 0.451453 -0.372902 0.901341
2.59055 6.88321 5.89306 0.038307 0.136975 0.028094
2.18659 4.75667 7.00425 0.086405 0.047087 -0.002126
2.59203 4.81400 4.63008 0.031703 0.003559 0.022030
6.27374 3.44641 5.13868 0.099661 -0.015069 -0.060525
4.21988 2.74233 6.18099 0.008478 -0.016235 0.024011
6.09462 3.47558 7.54766 0.103976 0.042900 0.178393
6.44680 7.23309 4.25658 -0.716725 -0.215254 3.435153
10.63171 7.11076 4.25293 0.158906 0.320408 -0.224915
10.88687 4.72827 4.34604 1.493110 -1.423401 -0.872662
13.07579 7.11098 5.65173 -0.072285 -0.033812 -0.041607
13.28113 5.93713 7.75547 -0.127748 0.007434 -0.084293
12.27946 8.12121 7.69928 -0.076566 -0.068788 -0.044652
8.65617 6.27140 8.18083 0.097598 0.013096 -0.066299
10.73283 5.62561 9.18778 0.056665 0.017189 -0.134741
9.52121 4.06139 7.78115 0.088681 0.046834 -0.028625
8.21805 4.72591 4.64610 0.212170 -1.877869 -0.786519
8.08764 6.13381 5.11394 0.361400 0.586363 0.560704
-----------------------------------------------------------------------------------
total drift: -0.000231 -0.008643 0.007269
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -132.3889339715 eV
energy without entropy= -132.4016503577 energy(sigma->0) = -132.39317277
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.974 2.223 0.007 3.204
2 0.972 2.223 0.007 3.202
3 0.974 2.301 0.014 3.289
4 0.707 1.031 0.299 2.036
5 0.694 0.993 0.169 1.856
6 0.694 1.003 0.170 1.867
7 0.695 1.076 0.302 2.074
8 0.690 1.000 0.176 1.866
9 0.690 0.993 0.175 1.858
10 1.233 2.934 0.006 4.173
11 0.168 0.001 0.000 0.169
12 0.157 0.001 0.000 0.158
13 0.151 0.001 0.000 0.151
14 0.150 0.001 0.000 0.150
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.151 0.001 0.000 0.152
19 0.129 0.004 0.000 0.134
20 0.155 0.001 0.000 0.155
21 0.165 0.001 0.000 0.166
22 0.150 0.001 0.000 0.151
23 0.149 0.001 0.000 0.150
24 0.150 0.001 0.000 0.150
25 0.151 0.001 0.000 0.151
26 0.150 0.001 0.000 0.150
27 0.150 0.001 0.000 0.150
28 0.167 0.005 0.000 0.172
29 0.157 0.004 0.000 0.161
--------------------------------------------------
tot 11.22 15.80 1.33 28.35
total amount of memory used by VASP MPI-rank0 411351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3184. 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): 24.052
User time (sec): 22.617
System time (sec): 1.435
Elapsed time (sec): 24.155
Maximum memory used (kb): 1203996.
Average memory used (kb): N/A
Minor page faults: 165143
Major page faults: 0
Voluntary context switches: 353