./iterations/neb1_max2_image01_iter69_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 23:04:01
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 0.196 0.504 0.566- 5 2.02 6 2.23
2 0.849 0.432 0.527- 9 1.79 8 1.97
3 0.854 0.048 0.421-
4 0.088 0.800 0.678-
5 0.074 0.504 0.492- 13 1.52 14 1.65 1 2.02 8 2.38
6 0.280 0.351 0.553- 18 1.40 1 2.23
7 0.925 0.268 0.376- 29 1.09
8 0.938 0.537 0.587- 22 1.57 24 1.64 23 1.64 2 1.97 5 2.38
9 0.778 0.394 0.641- 26 1.37 2 1.79
10 0.965 0.442 0.290-
11 0.979 0.795 0.843-
12 0.272 0.630 0.534-
13 0.097 0.627 0.486- 5 1.52
14 0.031 0.445 0.604- 5 1.65
15 0.077 0.437 0.354-
16 0.324 0.331 0.415-
17 0.188 0.256 0.533-
18 0.337 0.341 0.645- 6 1.40
19 0.041 0.805 0.343-
20 0.817 0.504 0.353-
21 0.077 0.263 0.270-
22 0.954 0.551 0.459- 8 1.57
23 0.989 0.436 0.653- 8 1.64
24 0.904 0.647 0.654- 8 1.64
25 0.683 0.466 0.680-
26 0.791 0.409 0.753- 9 1.37
27 0.712 0.270 0.652-
28 0.831 0.098 0.295-
29 0.914 0.213 0.447- 7 1.09
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)
0.195650230 0.503796340 0.565949760
0.848543830 0.432265460 0.527078430
0.854154110 0.048062630 0.421123640
0.088137960 0.799672630 0.678321150
0.074444770 0.503530280 0.492498970
0.280022820 0.351417530 0.553100620
0.924835080 0.268460230 0.376365730
0.937977600 0.536784930 0.587205050
0.777552380 0.393844270 0.640812640
0.965022540 0.442113820 0.289982200
0.978565370 0.794783030 0.843039890
0.272171250 0.630470210 0.533773560
0.096671270 0.627087320 0.485765130
0.031445030 0.444883150 0.604210000
0.076566940 0.436676940 0.354083690
0.324179160 0.331393170 0.415123460
0.188221220 0.255791020 0.533284460
0.336716050 0.341469210 0.644994420
0.041093090 0.804754870 0.342717900
0.817421130 0.503553730 0.353388480
0.077102100 0.263464930 0.270224490
0.954368280 0.550664670 0.459134180
0.988742420 0.435526430 0.653391760
0.903942910 0.647440960 0.654460020
0.682987450 0.465554860 0.680217430
0.790559290 0.408947060 0.752740790
0.712053140 0.269989240 0.651971220
0.831433140 0.097952570 0.294673710
0.913855090 0.212603450 0.446786070
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)
0.19565023 0.50379634 0.56594976
0.84854383 0.43226546 0.52707843
0.85415411 0.04806263 0.42112364
0.08813796 0.79967263 0.67832115
0.07444477 0.50353028 0.49249897
0.28002282 0.35141753 0.55310062
0.92483508 0.26846023 0.37636573
0.93797760 0.53678493 0.58720505
0.77755238 0.39384427 0.64081264
0.96502254 0.44211382 0.28998220
0.97856537 0.79478303 0.84303989
0.27217125 0.63047021 0.53377356
0.09667127 0.62708732 0.48576513
0.03144503 0.44488315 0.60421000
0.07656694 0.43667694 0.35408369
0.32417916 0.33139317 0.41512346
0.18822122 0.25579102 0.53328446
0.33671605 0.34146921 0.64499442
0.04109309 0.80475487 0.34271790
0.81742113 0.50355373 0.35338848
0.07710210 0.26346493 0.27022449
0.95436828 0.55066467 0.45913418
0.98874242 0.43552643 0.65339176
0.90394291 0.64744096 0.65446002
0.68298745 0.46555486 0.68021743
0.79055929 0.40894706 0.75274079
0.71205314 0.26998924 0.65197122
0.83143314 0.09795257 0.29467371
0.91385509 0.21260345 0.44678607
position of ions in cartesian coordinates (Angst):
2.93475345 6.04555608 6.79139712
12.72815745 5.18718552 6.32494116
12.81231165 0.57675156 5.05348368
1.32206940 9.59607156 8.13985380
1.11667155 6.04236336 5.90998764
4.20034230 4.21701036 6.63720744
13.87252620 3.22152276 4.51638876
14.06966400 6.44141916 7.04646060
11.66328570 4.72613124 7.68975168
14.47533810 5.30536584 3.47978640
14.67848055 9.53739636 10.11647868
4.08256875 7.56564252 6.40528272
1.45006905 7.52504784 5.82918156
0.47167545 5.33859780 7.25052000
1.14850410 5.24012328 4.24900428
4.86268740 3.97671804 4.98148152
2.82331830 3.06949224 6.39941352
5.05074075 4.09763052 7.73993304
0.61639635 9.65705844 4.11261480
12.26131695 6.04264476 4.24066176
1.15653150 3.16157916 3.24269388
14.31552420 6.60797604 5.50961016
14.83113630 5.22631716 7.84070112
13.55914365 7.76929152 7.85352024
10.24481175 5.58665832 8.16260916
11.85838935 4.90736472 9.03288948
10.68079710 3.23987088 7.82365464
12.47149710 1.17543084 3.53608452
13.70782635 2.55124140 5.36143284
--------------------------------------------------------------------------------------------------------
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 411357. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3190. 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 2431
Maximum index for augmentation-charges 4340 (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 : 408
total energy-change (2. order) : 0.3483285E+03 (-0.1503292E+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 = 1155.84704078
-Hartree energ DENC = -2787.02531087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.99183831
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.00657602
eigenvalues EBANDS = -271.14389093
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 348.32848283 eV
energy without entropy = 348.33505885 energy(sigma->0) = 348.33067484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.3350322E+03 (-0.3227921E+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 = 1155.84704078
-Hartree energ DENC = -2787.02531087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.99183831
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.00626483
eigenvalues EBANDS = -606.18893628
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 13.29627833 eV
energy without entropy = 13.29001350 energy(sigma->0) = 13.29419005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1013333E+03 (-0.9402030E+02)
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 = 1155.84704078
-Hartree energ DENC = -2787.02531087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.99183831
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = -0.01584766
eigenvalues EBANDS = -707.50008763
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.03698552 eV
energy without entropy = -88.02113786 energy(sigma->0) = -88.03170296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.1107659E+02 (-0.1029277E+02)
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 = 1155.84704078
-Hartree energ DENC = -2787.02531087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.99183831
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04522665
eigenvalues EBANDS = -718.63775266
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.11357624 eV
energy without entropy = -99.15880288 energy(sigma->0) = -99.12865179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.3821820E+00 (-0.3792579E+00)
number of electron 64.0000051 magnetization
augmentation part 0.7246042 magnetization
Broyden mixing:
rms(total) = 0.23230E+01 rms(broyden)= 0.23215E+01
rms(prec ) = 0.29122E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2787.02531087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.99183831
PAW double counting = 1530.63699070 -1430.61760059
entropy T*S EENTRO = 0.04624707
eigenvalues EBANDS = -719.02095511
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.49575827 eV
energy without entropy = -99.54200534 energy(sigma->0) = -99.51117396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8522728E+01 (-0.6055121E+01)
number of electron 63.9999963 magnetization
augmentation part -1.1945696 magnetization
Broyden mixing:
rms(total) = 0.34251E+01 rms(broyden)= 0.34229E+01
rms(prec ) = 0.44835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3737
0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2906.21813251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.91011506
PAW double counting = 2346.99246991 -2247.77514852
entropy T*S EENTRO = 0.00159913
eigenvalues EBANDS = -614.42242157
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.01848629 eV
energy without entropy = -108.02008542 energy(sigma->0) = -108.01901934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) : 0.1539490E+02 (-0.1530288E+01)
number of electron 64.0000041 magnetization
augmentation part -0.1711769 magnetization
Broyden mixing:
rms(total) = 0.19502E+01 rms(broyden)= 0.19486E+01
rms(prec ) = 0.25716E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3508
0.3508 0.3508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2853.08902416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.80930741
PAW double counting = 2472.47969971 -2372.85157171
entropy T*S EENTRO = 0.03073786
eigenvalues EBANDS = -650.49576605
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62358472 eV
energy without entropy = -92.65432258 energy(sigma->0) = -92.63383068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) : 0.2930654E+01 (-0.5848313E+00)
number of electron 64.0000028 magnetization
augmentation part 0.0718455 magnetization
Broyden mixing:
rms(total) = 0.13748E+01 rms(broyden)= 0.13705E+01
rms(prec ) = 0.18447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4025
0.6733 0.2671 0.2671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2854.89700801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.01959769
PAW double counting = 2588.31369802 -2488.71822637
entropy T*S EENTRO = -0.03615343
eigenvalues EBANDS = -645.86787046
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.69293034 eV
energy without entropy = -89.65677691 energy(sigma->0) = -89.68087920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) : 0.2447572E+01 (-0.7477954E+00)
number of electron 64.0000032 magnetization
augmentation part -0.0921062 magnetization
Broyden mixing:
rms(total) = 0.10299E+01 rms(broyden)= 0.10268E+01
rms(prec ) = 0.13855E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6204
1.5086 0.4238 0.3504 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2857.07074775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.54611467
PAW double counting = 2762.82483059 -2663.22508464
entropy T*S EENTRO = -0.09700682
eigenvalues EBANDS = -641.71649687
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.24535861 eV
energy without entropy = -87.14835179 energy(sigma->0) = -87.21302301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.2392631E+00 (-0.3176299E+00)
number of electron 64.0000012 magnetization
augmentation part -0.2623858 magnetization
Broyden mixing:
rms(total) = 0.10373E+01 rms(broyden)= 0.10343E+01
rms(prec ) = 0.14208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6046
1.6622 0.4614 0.3612 0.3612 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2878.93419134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.91537678
PAW double counting = 3169.07403046 -3069.55260360
entropy T*S EENTRO = -0.08825133
eigenvalues EBANDS = -620.91348874
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.00609555 eV
energy without entropy = -86.91784422 energy(sigma->0) = -86.97667844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) : 0.9187542E+00 (-0.3212760E+00)
number of electron 64.0000019 magnetization
augmentation part -0.0648067 magnetization
Broyden mixing:
rms(total) = 0.65621E+00 rms(broyden)= 0.65554E+00
rms(prec ) = 0.88989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6443
1.8715 0.5239 0.5239 0.3813 0.3813 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2877.82384319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.95214342
PAW double counting = 3269.30548762 -3169.78122876
entropy T*S EENTRO = -0.03985221
eigenvalues EBANDS = -621.19308044
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.08734133 eV
energy without entropy = -86.04748913 energy(sigma->0) = -86.07405726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) : 0.1115745E+00 (-0.1745314E+00)
number of electron 64.0000028 magnetization
augmentation part -0.1606494 magnetization
Broyden mixing:
rms(total) = 0.53092E+00 rms(broyden)= 0.52812E+00
rms(prec ) = 0.75081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6017
1.9207 0.6167 0.4452 0.4452 0.1855 0.2994 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2881.36698533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.16532828
PAW double counting = 3350.08940691 -3250.53107182
entropy T*S EENTRO = -0.07066708
eigenvalues EBANDS = -617.75481001
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.97576683 eV
energy without entropy = -85.90509976 energy(sigma->0) = -85.95221114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) : 0.1209882E+00 (-0.1660568E+00)
number of electron 64.0000022 magnetization
augmentation part -0.0938831 magnetization
Broyden mixing:
rms(total) = 0.49035E+00 rms(broyden)= 0.48882E+00
rms(prec ) = 0.68295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
1.9259 0.8572 0.6408 0.4099 0.4099 0.1899 0.2677 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2884.21566865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.32583936
PAW double counting = 3388.52548132 -3288.97575091
entropy T*S EENTRO = -0.03689125
eigenvalues EBANDS = -614.97082074
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.85477864 eV
energy without entropy = -85.81788739 energy(sigma->0) = -85.84248156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.1536433E-01 (-0.1129378E+00)
number of electron 64.0000021 magnetization
augmentation part -0.2074069 magnetization
Broyden mixing:
rms(total) = 0.43646E+00 rms(broyden)= 0.43455E+00
rms(prec ) = 0.60644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6713
1.7267 1.7267 0.5411 0.5411 0.4091 0.4091 0.3040 0.1917 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2886.84278077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.38036827
PAW double counting = 3402.71900767 -3303.17556052
entropy T*S EENTRO = -0.06533586
eigenvalues EBANDS = -612.37887397
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.87014297 eV
energy without entropy = -85.80480711 energy(sigma->0) = -85.84836435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) : 0.9260547E-01 (-0.6853143E-02)
number of electron 64.0000024 magnetization
augmentation part -0.1408919 magnetization
Broyden mixing:
rms(total) = 0.13979E+00 rms(broyden)= 0.13924E+00
rms(prec ) = 0.19724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
1.9960 1.9960 0.5896 0.5896 0.6110 0.3892 0.3892 0.2860 0.1950 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2886.73973910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.34474806
PAW double counting = 3396.28110209 -3296.72273914
entropy T*S EENTRO = -0.04794035
eigenvalues EBANDS = -612.38600128
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.77753750 eV
energy without entropy = -85.72959715 energy(sigma->0) = -85.76155738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3388836E-02 (-0.3601297E-02)
number of electron 64.0000023 magnetization
augmentation part -0.1563140 magnetization
Broyden mixing:
rms(total) = 0.11576E+00 rms(broyden)= 0.11566E+00
rms(prec ) = 0.15785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
2.0155 2.0155 0.7803 0.5651 0.5651 0.4557 0.3863 0.3863 0.3120 0.1949
0.1949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2888.25481065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.38983277
PAW double counting = 3397.40656309 -3297.84231765
entropy T*S EENTRO = -0.08207607
eigenvalues EBANDS = -610.89115004
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.78092634 eV
energy without entropy = -85.69885026 energy(sigma->0) = -85.75356764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2613413E-02 (-0.1749401E-02)
number of electron 64.0000022 magnetization
augmentation part -0.1368835 magnetization
Broyden mixing:
rms(total) = 0.12019E+00 rms(broyden)= 0.11936E+00
rms(prec ) = 0.16687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
2.1682 1.7604 1.2755 0.5822 0.5822 0.6232 0.3904 0.3904 0.3107 0.3107
0.1946 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2889.00887936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.40729184
PAW double counting = 3396.00103798 -3296.43739805
entropy T*S EENTRO = -0.05770605
eigenvalues EBANDS = -610.18091832
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.78353975 eV
energy without entropy = -85.72583370 energy(sigma->0) = -85.76430440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.8188694E-03 (-0.5073722E-03)
number of electron 64.0000023 magnetization
augmentation part -0.1383687 magnetization
Broyden mixing:
rms(total) = 0.43515E-01 rms(broyden)= 0.43404E-01
rms(prec ) = 0.66366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7746
2.0847 2.0847 1.6505 0.5726 0.5726 0.6758 0.6077 0.3859 0.3859 0.3301
0.3301 0.1946 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2889.69227768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.42836256
PAW double counting = 3393.28590531 -3293.72020561
entropy T*S EENTRO = -0.05807225
eigenvalues EBANDS = -609.52110316
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.78435862 eV
energy without entropy = -85.72628637 energy(sigma->0) = -85.76500120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.7087569E-02 (-0.6958301E-03)
number of electron 64.0000022 magnetization
augmentation part -0.1629573 magnetization
Broyden mixing:
rms(total) = 0.93108E-01 rms(broyden)= 0.92753E-01
rms(prec ) = 0.12977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
2.5357 2.2938 1.3534 1.1370 0.6071 0.6071 0.5270 0.5270 0.3860 0.3860
0.3350 0.3350 0.1946 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2890.87025791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.46280587
PAW double counting = 3385.65165159 -3286.08334844
entropy T*S EENTRO = -0.06627213
eigenvalues EBANDS = -608.37905739
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.79144619 eV
energy without entropy = -85.72517406 energy(sigma->0) = -85.76935548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3217059E-02 (-0.1076326E-02)
number of electron 64.0000023 magnetization
augmentation part -0.1363642 magnetization
Broyden mixing:
rms(total) = 0.89490E-01 rms(broyden)= 0.89102E-01
rms(prec ) = 0.12484E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
2.7786 2.1892 1.3288 1.3288 0.7620 0.5934 0.5934 0.4601 0.4601 0.3886
0.3886 0.3334 0.3334 0.1946 0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2891.31873604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.46333866
PAW double counting = 3379.73400716 -3280.16071032
entropy T*S EENTRO = -0.06900881
eigenvalues EBANDS = -607.93658611
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.79466324 eV
energy without entropy = -85.72565443 energy(sigma->0) = -85.77166031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3435765E-03 (-0.8523573E-03)
number of electron 64.0000022 magnetization
augmentation part -0.1545896 magnetization
Broyden mixing:
rms(total) = 0.38729E-01 rms(broyden)= 0.38451E-01
rms(prec ) = 0.54679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8735
2.9098 2.5793 1.5390 1.5390 0.9298 0.5892 0.5892 0.5670 0.5670 0.3883
0.3883 0.1946 0.1946 0.3530 0.3239 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2891.82678106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.47256052
PAW double counting = 3380.91027587 -3281.33803196
entropy T*S EENTRO = -0.06407702
eigenvalues EBANDS = -607.44198539
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.79500682 eV
energy without entropy = -85.73092981 energy(sigma->0) = -85.77364782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2998240E-02 (-0.2426128E-03)
number of electron 64.0000022 magnetization
augmentation part -0.1553231 magnetization
Broyden mixing:
rms(total) = 0.20221E-01 rms(broyden)= 0.20202E-01
rms(prec ) = 0.30389E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
3.3108 2.5136 1.7363 1.2953 1.2953 0.5881 0.5881 0.6197 0.6197 0.3878
0.3878 0.1946 0.1946 0.4057 0.4057 0.3177 0.3177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2892.32524230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48196045
PAW double counting = 3378.94352722 -3279.36941496
entropy T*S EENTRO = -0.06858226
eigenvalues EBANDS = -606.95328542
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.79800506 eV
energy without entropy = -85.72942280 energy(sigma->0) = -85.77514431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1664534E-02 (-0.1112829E-03)
number of electron 64.0000022 magnetization
augmentation part -0.1519162 magnetization
Broyden mixing:
rms(total) = 0.19022E-01 rms(broyden)= 0.19017E-01
rms(prec ) = 0.26896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9397
4.0114 2.4246 1.9785 1.3445 1.3445 0.7949 0.5885 0.5885 0.5948 0.5948
0.3877 0.3877 0.4662 0.1946 0.1946 0.3856 0.3166 0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2892.56870021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48398621
PAW double counting = 3379.64492700 -3280.07028018
entropy T*S EENTRO = -0.06477724
eigenvalues EBANDS = -606.71785739
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.79966960 eV
energy without entropy = -85.73489235 energy(sigma->0) = -85.77807718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1041698E-02 (-0.4000641E-04)
number of electron 64.0000022 magnetization
augmentation part -0.1488382 magnetization
Broyden mixing:
rms(total) = 0.80569E-02 rms(broyden)= 0.79580E-02
rms(prec ) = 0.11516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
4.6715 2.5462 2.0292 1.4655 1.4655 0.9398 0.7253 0.7253 0.5885 0.5885
0.5219 0.3877 0.3877 0.4654 0.1946 0.1946 0.3847 0.3163 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2892.76508690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48541073
PAW double counting = 3379.56384204 -3279.98880741
entropy T*S EENTRO = -0.06590637
eigenvalues EBANDS = -606.52319561
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80071129 eV
energy without entropy = -85.73480492 energy(sigma->0) = -85.77874250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.9582447E-03 (-0.1402155E-04)
number of electron 64.0000022 magnetization
augmentation part -0.1501244 magnetization
Broyden mixing:
rms(total) = 0.35702E-02 rms(broyden)= 0.35637E-02
rms(prec ) = 0.52882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
5.5024 2.8589 2.2270 1.4815 1.4815 1.0112 1.0112 0.7069 0.5884 0.5884
0.5499 0.5499 0.3877 0.3877 0.1946 0.1946 0.4523 0.3854 0.3163 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2892.89005304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48589329
PAW double counting = 3380.02934247 -3280.45426965
entropy T*S EENTRO = -0.06706297
eigenvalues EBANDS = -606.39855186
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80166954 eV
energy without entropy = -85.73460657 energy(sigma->0) = -85.77931521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.6270359E-03 (-0.1626035E-04)
number of electron 64.0000022 magnetization
augmentation part -0.1502432 magnetization
Broyden mixing:
rms(total) = 0.60508E-02 rms(broyden)= 0.60457E-02
rms(prec ) = 0.88092E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
6.0072 2.9155 2.3523 1.9380 1.3172 1.3172 0.9378 0.9378 0.5889 0.5889
0.6154 0.1946 0.1946 0.3877 0.3877 0.5353 0.4954 0.4954 0.3842 0.3164
0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2892.97991177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48518857
PAW double counting = 3380.88320666 -3281.30828857
entropy T*S EENTRO = -0.06559770
eigenvalues EBANDS = -606.30992599
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80229657 eV
energy without entropy = -85.73669888 energy(sigma->0) = -85.78043068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.3215911E-03 (-0.1752707E-04)
number of electron 64.0000022 magnetization
augmentation part -0.1497727 magnetization
Broyden mixing:
rms(total) = 0.69705E-02 rms(broyden)= 0.69617E-02
rms(prec ) = 0.98407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
6.4986 3.4367 2.4598 2.0639 1.4293 1.4293 1.0027 1.0027 0.7204 0.7204
0.5883 0.5883 0.1946 0.1946 0.3877 0.3877 0.5014 0.5014 0.4682 0.3851
0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2893.02528053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48529420
PAW double counting = 3380.63957785 -3281.06447184
entropy T*S EENTRO = -0.06732103
eigenvalues EBANDS = -606.26344902
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80261816 eV
energy without entropy = -85.73529713 energy(sigma->0) = -85.78017782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.1955561E-03 (-0.4653505E-05)
number of electron 64.0000022 magnetization
augmentation part -0.1502852 magnetization
Broyden mixing:
rms(total) = 0.87313E-03 rms(broyden)= 0.85204E-03
rms(prec ) = 0.12313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2135
6.9214 3.7414 2.6048 2.2180 1.5298 1.5298 1.0543 1.0543 0.9132 0.7668
0.7464 0.5884 0.5884 0.1946 0.1946 0.3877 0.3877 0.5012 0.5012 0.4675
0.3851 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2893.05540715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48509385
PAW double counting = 3380.73740824 -3281.16240834
entropy T*S EENTRO = -0.06677920
eigenvalues EBANDS = -606.23375334
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80281372 eV
energy without entropy = -85.73603452 energy(sigma->0) = -85.78055399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.1282814E-03 (-0.1545126E-05)
number of electron 64.0000022 magnetization
augmentation part -0.1508086 magnetization
Broyden mixing:
rms(total) = 0.25000E-02 rms(broyden)= 0.24931E-02
rms(prec ) = 0.34908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2726
7.3804 4.2439 2.7982 2.3828 1.8725 1.3583 1.3583 1.0248 1.0248 0.7900
0.7900 0.5884 0.5884 0.6870 0.1946 0.1946 0.3877 0.3877 0.5019 0.5019
0.4698 0.3850 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2893.07849622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48541732
PAW double counting = 3380.57313145 -3280.99816753
entropy T*S EENTRO = -0.06658167
eigenvalues EBANDS = -606.21127758
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80294200 eV
energy without entropy = -85.73636033 energy(sigma->0) = -85.78074811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 305
total energy-change (2. order) :-0.5513915E-04 (-0.4656778E-06)
number of electron 64.0000022 magnetization
augmentation part -0.1504652 magnetization
Broyden mixing:
rms(total) = 0.75534E-03 rms(broyden)= 0.75232E-03
rms(prec ) = 0.10584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
7.6301 4.6341 2.8256 2.4429 1.8579 1.8579 1.3232 1.3232 0.9666 0.9666
0.8098 0.8098 0.5884 0.5884 0.6869 0.1946 0.1946 0.3877 0.3877 0.5015
0.5015 0.4698 0.3850 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2893.08061251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48524181
PAW double counting = 3380.47635300 -3280.90135842
entropy T*S EENTRO = -0.06655064
eigenvalues EBANDS = -606.20910260
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80299714 eV
energy without entropy = -85.73644650 energy(sigma->0) = -85.78081359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 267
total energy-change (2. order) :-0.2902800E-04 (-0.3014066E-06)
number of electron 64.0000022 magnetization
augmentation part -0.1503437 magnetization
Broyden mixing:
rms(total) = 0.26754E-03 rms(broyden)= 0.26255E-03
rms(prec ) = 0.37862E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3672
7.9015 5.2342 3.2278 2.6503 2.0669 1.6205 1.4686 1.1999 1.0993 1.0993
0.8615 0.8615 0.5884 0.5884 0.7125 0.7125 0.1946 0.1946 0.3877 0.3877
0.5015 0.5015 0.4697 0.3850 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2893.08146793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48509424
PAW double counting = 3380.46107351 -3280.88604335
entropy T*S EENTRO = -0.06666660
eigenvalues EBANDS = -606.20804827
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80302617 eV
energy without entropy = -85.73635957 energy(sigma->0) = -85.78080397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 267
total energy-change (2. order) :-0.1287310E-04 (-0.1294405E-06)
number of electron 64.0000022 magnetization
augmentation part -0.1502828 magnetization
Broyden mixing:
rms(total) = 0.64147E-03 rms(broyden)= 0.64068E-03
rms(prec ) = 0.89600E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
8.0867 5.5408 3.4526 2.5932 2.2282 1.6613 1.6613 1.2711 1.2711 1.0152
1.0152 0.8246 0.8246 0.5884 0.5884 0.7063 0.7063 0.1946 0.1946 0.3877
0.3877 0.5015 0.5015 0.4698 0.3850 0.3164 0.3164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2893.08299045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48507087
PAW double counting = 3380.45268917 -3280.87765465
entropy T*S EENTRO = -0.06666757
eigenvalues EBANDS = -606.20651862
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80303904 eV
energy without entropy = -85.73637147 energy(sigma->0) = -85.78081652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.4232591E-05 (-0.7878048E-07)
number of electron 64.0000022 magnetization
augmentation part -0.1502828 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 5.46929015
Ewald energy TEWEN = 1155.84704078
-Hartree energ DENC = -2893.08491471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48510463
PAW double counting = 3380.48839546 -3280.91337828
entropy T*S EENTRO = -0.06664721
eigenvalues EBANDS = -606.20463538
atomic energy EATOM = 2081.17670128
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.80304328 eV
energy without entropy = -85.73639606 energy(sigma->0) = -85.78082754
--------------------------------------------------------------------------------------------------------
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 -73.0533 2 -72.8389 3 -73.5619 4 -96.0741 5 -93.7881
6 -94.2284 7 -95.4924 8 -95.2956 9 -92.9496 10 -79.5374
11 -39.8478 12 -41.0013 13 -40.7781 14 -44.5359 15 -40.9428
16 -40.0371 17 -39.9428 18 -41.9761 19 -40.0844 20 -41.5629
21 -40.2955 22 -42.3078 23 -43.5926 24 -41.8927 25 -38.7900
26 -40.6994 27 -39.0756 28 -40.8728 29 -46.1373
E-fermi : -4.6684 XC(G=0): -2.3008 alpha+bet : -1.0645
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.6440 2.00000
2 -18.8708 2.00000
3 -17.5492 2.00000
4 -16.4936 2.00000
5 -16.3420 2.00000
6 -13.6791 2.00000
7 -12.6147 2.00000
8 -12.4439 2.00000
9 -11.6598 2.00000
10 -11.5658 2.00000
11 -11.3526 2.00000
12 -9.6144 2.00000
13 -8.8450 2.00000
14 -8.4461 2.00000
15 -8.2391 2.00000
16 -8.0739 2.00000
17 -7.7427 2.00000
18 -7.3813 2.00000
19 -7.1724 2.00000
20 -6.8897 2.00000
21 -6.7624 2.00000
22 -6.5306 2.00000
23 -6.3004 2.00000
24 -6.1200 2.00000
25 -5.7949 2.00000
26 -5.6691 2.00000
27 -5.6197 2.00000
28 -5.2348 2.00046
29 -5.1317 2.00506
30 -4.8721 2.05383
31 -4.7533 1.65180
32 -4.7190 1.41337
33 -4.6396 0.75862
34 -4.5434 0.13809
35 -4.5086 0.02044
36 -4.3998 -0.06726
37 -4.0336 -0.00007
38 -3.6515 -0.00000
39 -3.3084 -0.00000
40 -2.8783 -0.00000
41 -2.7737 -0.00000
42 -2.4811 -0.00000
43 -1.8219 -0.00000
44 -1.6580 -0.00000
45 -1.3177 -0.00000
46 -0.7624 -0.00000
47 -0.6525 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -20.6439 2.00000
2 -18.8708 2.00000
3 -17.5492 2.00000
4 -16.4935 2.00000
5 -16.3419 2.00000
6 -13.6790 2.00000
7 -12.6147 2.00000
8 -12.4438 2.00000
9 -11.6596 2.00000
10 -11.5661 2.00000
11 -11.3524 2.00000
12 -9.6145 2.00000
13 -8.8447 2.00000
14 -8.4462 2.00000
15 -8.2390 2.00000
16 -8.0738 2.00000
17 -7.7423 2.00000
18 -7.3804 2.00000
19 -7.1728 2.00000
20 -6.8908 2.00000
21 -6.7620 2.00000
22 -6.5305 2.00000
23 -6.3005 2.00000
24 -6.1194 2.00000
25 -5.7957 2.00000
26 -5.6690 2.00000
27 -5.6181 2.00000
28 -5.2337 2.00048
29 -5.1262 2.00564
30 -4.8546 2.03282
31 -4.7984 1.88218
32 -4.7184 1.40846
33 -4.6234 0.62920
34 -4.5422 0.13277
35 -4.5021 0.00455
36 -4.4024 -0.06796
37 -4.0353 -0.00007
38 -3.6511 -0.00000
39 -3.3155 -0.00000
40 -2.8751 -0.00000
41 -2.7705 -0.00000
42 -2.4746 -0.00000
43 -1.8345 -0.00000
44 -1.6514 -0.00000
45 -1.3096 -0.00000
46 -0.7629 -0.00000
47 -0.6439 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.6439 2.00000
2 -18.8707 2.00000
3 -17.5492 2.00000
4 -16.4935 2.00000
5 -16.3420 2.00000
6 -13.6791 2.00000
7 -12.6146 2.00000
8 -12.4439 2.00000
9 -11.6597 2.00000
10 -11.5658 2.00000
11 -11.3525 2.00000
12 -9.6144 2.00000
13 -8.8450 2.00000
14 -8.4460 2.00000
15 -8.2390 2.00000
16 -8.0738 2.00000
17 -7.7427 2.00000
18 -7.3811 2.00000
19 -7.1722 2.00000
20 -6.8896 2.00000
21 -6.7624 2.00000
22 -6.5305 2.00000
23 -6.3005 2.00000
24 -6.1199 2.00000
25 -5.7951 2.00000
26 -5.6691 2.00000
27 -5.6188 2.00000
28 -5.2348 2.00046
29 -5.1318 2.00504
30 -4.8719 2.05365
31 -4.7528 1.64816
32 -4.7189 1.41264
33 -4.6400 0.76178
34 -4.5433 0.13748
35 -4.5085 0.02010
36 -4.3971 -0.06645
37 -4.0337 -0.00007
38 -3.6521 -0.00000
39 -3.3084 -0.00000
40 -2.8809 -0.00000
41 -2.7739 -0.00000
42 -2.4805 -0.00000
43 -1.8239 -0.00000
44 -1.6568 -0.00000
45 -1.3159 -0.00000
46 -0.7616 -0.00000
47 -0.6401 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -20.6438 2.00000
2 -18.8707 2.00000
3 -17.5492 2.00000
4 -16.4935 2.00000
5 -16.3419 2.00000
6 -13.6790 2.00000
7 -12.6146 2.00000
8 -12.4438 2.00000
9 -11.6595 2.00000
10 -11.5660 2.00000
11 -11.3523 2.00000
12 -9.6145 2.00000
13 -8.8447 2.00000
14 -8.4461 2.00000
15 -8.2388 2.00000
16 -8.0737 2.00000
17 -7.7422 2.00000
18 -7.3803 2.00000
19 -7.1727 2.00000
20 -6.8908 2.00000
21 -6.7619 2.00000
22 -6.5305 2.00000
23 -6.3006 2.00000
24 -6.1192 2.00000
25 -5.7959 2.00000
26 -5.6691 2.00000
27 -5.6175 2.00000
28 -5.2336 2.00048
29 -5.1262 2.00565
30 -4.8542 2.03215
31 -4.7986 1.88284
32 -4.7183 1.40783
33 -4.6229 0.62573
34 -4.5419 0.13175
35 -4.5026 0.00569
36 -4.3998 -0.06724
37 -4.0353 -0.00007
38 -3.6517 -0.00000
39 -3.3158 -0.00000
40 -2.8768 -0.00000
41 -2.7710 -0.00000
42 -2.4747 -0.00000
43 -1.8330 -0.00000
44 -1.6521 -0.00000
45 -1.3082 -0.00000
46 -0.7617 -0.00000
47 -0.6317 -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
13.839 16.617 0.001 0.000 0.002 0.002 0.004 0.002
16.617 19.954 0.001 0.001 0.002 0.003 0.005 0.002
0.001 0.001 -7.258 0.006 -0.011 -10.046 0.009 -0.017
0.000 0.001 0.006 -7.221 0.006 0.009 -9.990 0.009
0.002 0.002 -0.011 0.006 -7.256 -0.017 0.009 -10.044
0.002 0.003 -10.046 0.009 -0.017 -13.255 0.014 -0.025
0.004 0.005 0.009 -9.990 0.009 0.014 -13.169 0.014
0.002 0.002 -0.017 0.009 -10.044 -0.025 0.014 -13.252
total augmentation occupancy for first ion, spin component: 1
3.881 -1.157 -0.189 -0.240 -0.120 0.043 0.053 0.061
-1.157 0.516 0.156 0.253 0.017 -0.023 -0.038 -0.033
-0.189 0.156 1.352 0.065 -0.186 -0.156 -0.002 0.022
-0.240 0.253 0.065 1.606 0.157 -0.002 -0.111 -0.028
-0.120 0.017 -0.186 0.157 1.541 0.023 -0.028 -0.204
0.043 -0.023 -0.156 -0.002 0.023 0.021 -0.000 -0.004
0.053 -0.038 -0.002 -0.111 -0.028 -0.000 0.010 0.007
0.061 -0.033 0.022 -0.028 -0.204 -0.004 0.007 0.032
------------------------ 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 304.26651 693.95960 157.61874 198.60140 167.86382 -84.67483
Hartree 832.71547 1276.90546 783.46473 131.25227 159.17118 -47.21188
E(xc) -211.26738 -212.13482 -212.92490 0.12836 0.47872 -0.20221
Local -1770.21396 -2611.89397 -1590.26033 -326.53475 -333.30392 133.28438
n-local 128.80224 135.65700 151.17682 5.64961 -10.36255 -3.76422
augment -26.21887 -26.21941 -26.81621 -1.01918 0.90033 0.42679
Kinetic 711.90295 711.82530 720.40822 -10.99894 4.77934 4.05046
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.5437454 -26.4315391 -11.8636598 -2.9212304 -10.4730931 1.9084931
in kB -18.2052928 -19.6055615 -8.7998550 -2.1668190 -7.7684039 1.4156224
external PRESSURE = -15.5369031 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
-----------------------------------------------------------------------------------------------
-.115E+03 -.368E+02 -.499E+02 0.113E+03 0.399E+02 0.574E+02 0.433E+01 -.378E+01 -.879E+01 0.251E-03 -.197E-03 0.514E-04
0.102E+03 0.924E+01 0.282E+02 -.976E+02 -.115E+02 -.439E+02 -.294E+01 0.335E+01 0.173E+02 -.304E-03 -.215E-03 0.411E-03
0.442E+02 0.745E+02 -.302E+00 -.435E+02 -.793E+02 0.897E+01 -.109E+01 0.701E+01 -.123E+02 -.322E-03 -.123E-03 -.748E-04
-.258E+02 -.476E+02 -.350E+02 0.293E+02 0.484E+02 0.332E+02 -.486E+01 -.119E+01 0.289E+01 -.106E-03 0.101E-03 0.869E-04
-.392E+02 -.135E+02 0.362E+02 0.423E+02 0.138E+02 -.346E+02 0.270E+01 -.182E-01 -.438E+01 0.141E-03 -.137E-03 0.158E-03
-.745E+02 0.486E+02 -.767E+00 0.760E+02 -.509E+02 0.200E+01 -.608E+01 0.313E+01 -.597E+01 0.660E-04 -.758E-04 -.120E-04
0.955E+01 0.471E+02 0.770E+02 -.824E+01 -.519E+02 -.702E+02 0.286E+01 0.177E+02 -.225E+02 -.394E-03 -.109E-02 0.475E-03
0.137E+02 -.890E+02 -.793E+02 -.196E+02 0.887E+02 0.760E+02 0.120E+01 -.161E+01 0.281E+01 -.298E-03 -.100E-03 0.132E-03
0.102E+03 0.369E+02 -.626E+02 -.104E+03 -.356E+02 0.697E+02 -.297E+01 -.254E+01 -.878E+01 -.915E-04 -.120E-03 0.307E-04
0.126E+02 -.372E+02 0.172E+03 -.127E+02 0.406E+02 -.176E+03 -.889E+00 -.549E+01 0.676E+01 -.632E-04 0.320E-04 -.527E-04
0.548E+01 -.657E+01 -.153E+02 -.451E+01 0.659E+01 0.141E+02 0.336E+00 -.808E-03 -.439E+00 -.863E-04 -.422E-05 0.694E-04
-.296E+02 -.261E+02 0.377E+01 0.281E+02 0.241E+02 -.335E+01 -.352E+00 -.463E+00 0.110E+00 0.225E-04 -.351E-04 -.381E-05
-.139E+02 -.406E+02 0.110E+02 0.142E+02 0.435E+02 -.113E+02 -.875E+00 -.261E+01 0.198E+00 0.371E-04 -.159E-04 -.150E-04
-.188E+02 0.189E+02 -.247E+02 0.223E+02 -.198E+02 0.233E+02 -.172E+01 0.110E+01 -.275E-01 -.140E-04 -.499E-04 0.236E-04
-.333E+02 0.593E+01 0.234E+02 0.323E+02 -.571E+01 -.235E+02 -.197E+00 0.649E+00 0.126E+01 0.144E-03 -.263E-04 0.556E-04
-.214E+02 0.901E+01 0.246E+02 0.213E+02 -.868E+01 -.237E+02 -.564E+00 0.270E+00 0.170E+01 0.964E-05 -.337E-04 -.186E-04
-.390E+00 0.290E+02 -.469E+00 0.114E+01 -.285E+02 0.930E+00 0.132E+01 0.107E+01 0.357E+00 0.144E-04 -.160E-04 -.155E-04
-.281E+02 0.895E+01 -.267E+02 0.315E+02 -.946E+01 0.311E+02 -.225E+01 0.271E+00 -.295E+01 0.270E-04 -.761E-05 0.543E-05
-.480E+01 -.979E+01 0.114E+02 0.475E+01 0.980E+01 -.111E+02 0.164E-01 -.184E-01 0.935E-01 -.545E-04 0.959E-04 -.354E-04
0.317E+02 -.161E+02 0.225E+02 -.308E+02 0.154E+02 -.218E+02 0.106E+00 -.819E-01 0.138E+00 -.887E-04 0.304E-04 0.488E-04
-.201E+02 0.166E+02 0.197E+02 0.189E+02 -.169E+02 -.191E+02 -.319E+00 -.605E-01 0.265E+00 0.620E-04 -.106E-03 0.187E-04
0.853E+01 -.304E+02 0.231E+02 -.861E+01 0.309E+02 -.257E+02 0.481E+00 -.299E+00 0.271E+01 -.706E-04 0.234E-04 0.787E-04
-.364E+01 0.210E+02 -.444E+02 0.193E+00 -.226E+02 0.492E+02 0.616E+00 0.199E+01 -.232E+01 -.421E-04 -.381E-04 0.126E-04
0.164E+02 -.319E+02 -.221E+02 -.163E+02 0.326E+02 0.227E+02 0.895E+00 -.192E+01 -.118E+01 -.108E-03 0.178E-04 0.279E-04
0.346E+02 -.136E+02 -.140E+02 -.348E+02 0.140E+02 0.133E+02 0.151E+01 -.799E+00 -.696E+00 0.121E-04 -.258E-04 0.271E-04
0.922E+01 0.753E-01 -.438E+02 -.726E+01 0.655E+00 0.501E+02 -.468E-01 -.506E+00 -.365E+01 -.486E-04 -.877E-05 -.222E-04
0.263E+02 0.250E+02 -.102E+02 -.256E+02 -.246E+02 0.966E+01 0.107E+01 0.138E+01 -.247E+00 0.111E-05 -.530E-04 -.727E-05
0.177E+02 0.413E+01 0.351E+02 -.170E+02 -.496E+01 -.328E+02 0.347E+00 -.170E+00 0.105E+01 0.240E-04 -.288E-03 0.465E-03
0.136E+01 0.239E+02 -.171E+02 -.490E+01 -.388E+02 0.360E+02 0.106E+01 0.393E+01 -.461E+01 -.176E-03 -.425E-03 0.572E-04
-----------------------------------------------------------------------------------------------
0.631E+01 -.203E+02 0.412E+02 -.151E-13 0.355E-13 -.213E-13 -.631E+01 0.203E+02 -.412E+02 -.146E-02 -.289E-02 0.198E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.93475 6.04556 6.79140 1.861707 -0.695467 -1.267423
12.72816 5.18719 6.32494 1.034177 1.124462 1.558744
12.81231 0.57675 5.05348 -0.427670 2.193901 -3.582819
1.32207 9.59607 8.13985 -1.349778 -0.374828 1.116115
1.11667 6.04236 5.90999 5.782155 0.291712 -2.803530
4.20034 4.21701 6.63721 -4.625661 0.844630 -4.735100
13.87253 3.22152 4.51639 4.167306 12.948175 -15.742755
14.06966 6.44142 7.04646 -4.689901 -1.896961 -0.457339
11.66329 4.72613 7.68975 -4.549085 -1.235377 -1.682284
14.47534 5.30537 3.47979 -0.932294 -2.043945 2.107827
14.67848 9.53740 10.11648 1.313936 0.022385 -1.720949
4.08257 7.56564 6.40528 -1.816590 -2.462814 0.529167
1.45007 7.52505 5.82918 -0.585262 0.277015 -0.099530
0.47168 5.33860 7.25052 1.758542 0.186394 -1.492652
1.14850 5.24012 4.24900 -1.217983 0.867580 1.252568
4.86269 3.97672 4.98148 -0.635791 0.594826 2.659932
2.82332 3.06949 6.39941 2.073366 1.525275 0.817823
5.05074 4.09763 7.73993 1.144554 -0.242741 1.421333
0.61640 9.65706 4.11261 -0.034131 -0.001171 0.423004
12.26132 6.04264 4.24066 1.083344 -0.692000 0.818858
1.15653 3.16158 3.24269 -1.487056 -0.282584 0.919079
14.31552 6.60798 5.50961 0.406183 0.171041 0.059885
14.83114 5.22632 7.84070 -2.827333 0.353437 2.450531
13.55914 7.76929 7.85352 1.009285 -1.133560 -0.569309
10.24481 5.58666 8.16261 1.321159 -0.392348 -1.447484
11.85839 4.90736 9.03289 1.908505 0.223736 2.663698
10.68080 3.23987 7.82365 1.815207 1.738523 -0.776134
12.47150 1.17543 3.53608 0.982990 -1.005518 3.340441
13.70783 2.55124 5.36143 -2.483879 -10.903780 14.238303
-----------------------------------------------------------------------------------
total drift: 0.000959 0.001017 -0.011328
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -85.8030432751 eV
energy without entropy= -85.7363960630 energy(sigma->0) = -85.78082754
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.064 1.752 0.003 2.818
2 1.041 1.886 0.006 2.933
3 1.126 1.603 0.001 2.730
4 0.955 0.434 0.003 1.391
5 0.754 0.837 0.115 1.706
6 0.704 0.798 0.071 1.574
7 0.845 0.746 0.090 1.681
8 0.704 0.810 0.155 1.669
9 0.680 0.930 0.134 1.744
10 1.326 2.546 0.001 3.873
11 0.103 0.000 0.000 0.103
12 0.094 0.000 0.000 0.094
13 0.141 0.001 0.000 0.141
14 0.142 0.003 0.000 0.144
15 0.104 0.001 0.000 0.105
16 0.120 0.000 0.000 0.120
17 0.121 0.000 0.000 0.122
18 0.156 0.001 0.000 0.157
19 0.100 0.000 0.000 0.100
20 0.085 0.000 0.000 0.086
21 0.099 0.000 0.000 0.099
22 0.134 0.001 0.000 0.135
23 0.151 0.002 0.000 0.152
24 0.126 0.001 0.000 0.127
25 0.129 0.000 0.000 0.130
26 0.162 0.001 0.000 0.163
27 0.123 0.000 0.000 0.123
28 0.099 0.000 0.000 0.099
29 0.210 0.002 0.000 0.212
--------------------------------------------------
tot 11.60 12.35 0.58 24.53
total amount of memory used by VASP MPI-rank0 411357. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3190. 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): 29.610
User time (sec): 28.078
System time (sec): 1.531
Elapsed time (sec): 29.715
Maximum memory used (kb): 1227268.
Average memory used (kb): N/A
Minor page faults: 192561
Major page faults: 0
Voluntary context switches: 410