./neb0_image09_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (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 2024.09.30 10:30:05
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 = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
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 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 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 = 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 = 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 = 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 O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 H 15Jun2001 :
energy of atom 3 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 0.473 0.210 0.496- 6 1.64 5 1.64
2 0.571 0.449 0.415- 8 1.64 6 1.64
3 0.323 0.354 0.669- 5 1.64 7 1.65
4 0.372 0.585 0.537- 8 1.64 7 1.65
5 0.333 0.214 0.583- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.607 0.292 0.448- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.300 0.517 0.669- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.512 0.597 0.452- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.334 0.102 0.680- 5 1.48
10 0.219 0.206 0.488- 5 1.49
11 0.657 0.229 0.324- 6 1.49
12 0.708 0.287 0.558- 6 1.49
13 0.155 0.546 0.661- 7 1.49
14 0.362 0.570 0.793- 7 1.49
15 0.312 0.919 0.439- 18 0.75
16 0.482 0.667 0.324- 8 1.49
17 0.613 0.671 0.534- 8 1.49
18 0.275 0.858 0.462- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472643880 0.210123170 0.495670720
0.571172510 0.448621860 0.415192610
0.323120910 0.353753160 0.669162820
0.372227940 0.584522420 0.537111010
0.333419260 0.214433160 0.583088150
0.606831740 0.291839520 0.448354710
0.300190760 0.516648660 0.668512290
0.512331130 0.597106360 0.451974230
0.334230930 0.101894040 0.679931330
0.219135510 0.205612570 0.487985980
0.657498900 0.229165720 0.323520360
0.707694700 0.287409810 0.557980340
0.154863240 0.546430070 0.660667450
0.361534010 0.570340950 0.792674820
0.312434150 0.918853900 0.438888350
0.482086000 0.666892290 0.324390620
0.613392800 0.670565680 0.533553080
0.275277900 0.858304520 0.462398810
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.229E-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 = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 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 = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
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 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47264388 0.21012317 0.49567072
0.57117251 0.44862186 0.41519261
0.32312091 0.35375316 0.66916282
0.37222794 0.58452242 0.53711101
0.33341926 0.21443316 0.58308815
0.60683174 0.29183952 0.44835471
0.30019076 0.51664866 0.66851229
0.51233113 0.59710636 0.45197423
0.33423093 0.10189404 0.67993133
0.21913551 0.20561257 0.48798598
0.65749890 0.22916572 0.32352036
0.70769470 0.28740981 0.55798034
0.15486324 0.54643007 0.66066745
0.36153401 0.57034095 0.79267482
0.31243415 0.91885390 0.43888835
0.48208600 0.66689229 0.32439062
0.61339280 0.67056568 0.53355308
0.27527790 0.85830452 0.46239881
position of ions in cartesian coordinates (Angst):
4.72643880 2.10123170 4.95670720
5.71172510 4.48621860 4.15192610
3.23120910 3.53753160 6.69162820
3.72227940 5.84522420 5.37111010
3.33419260 2.14433160 5.83088150
6.06831740 2.91839520 4.48354710
3.00190760 5.16648660 6.68512290
5.12331130 5.97106360 4.51974230
3.34230930 1.01894040 6.79931330
2.19135510 2.05612570 4.87985980
6.57498900 2.29165720 3.23520360
7.07694700 2.87409810 5.57980340
1.54863240 5.46430070 6.60667450
3.61534010 5.70340950 7.92674820
3.12434150 9.18853900 4.38888350
4.82086000 6.66892290 3.24390620
6.13392800 6.70565680 5.33553080
2.75277900 8.58304520 4.62398810
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1348
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742416E+03 (-0.1428252E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -2862.66965970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05804158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01932778
eigenvalues EBANDS = -267.53963089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.24159830 eV
energy without entropy = 374.22227052 energy(sigma->0) = 374.23515570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3708886E+03 (-0.3581695E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -2862.66965970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05804158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00149377
eigenvalues EBANDS = -638.41040761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35298757 eV
energy without entropy = 3.35149380 energy(sigma->0) = 3.35248965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1001289E+03 (-0.9980715E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -2862.66965970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05804158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01394871
eigenvalues EBANDS = -738.55177603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77592591 eV
energy without entropy = -96.78987462 energy(sigma->0) = -96.78057548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4529695E+01 (-0.4518859E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -2862.66965970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05804158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01679759
eigenvalues EBANDS = -743.08432018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30562117 eV
energy without entropy = -101.32241877 energy(sigma->0) = -101.31122037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8884091E-01 (-0.8879978E-01)
number of electron 49.9999950 magnetization
augmentation part 2.7061545 magnetization
Broyden mixing:
rms(total) = 0.22752E+01 rms(broyden)= 0.22743E+01
rms(prec ) = 0.27790E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -2862.66965970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05804158
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01649989
eigenvalues EBANDS = -743.17286338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.39446208 eV
energy without entropy = -101.41096197 energy(sigma->0) = -101.39996205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8708738E+01 (-0.3104288E+01)
number of electron 49.9999958 magnetization
augmentation part 2.1378151 magnetization
Broyden mixing:
rms(total) = 0.11922E+01 rms(broyden)= 0.11919E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1903
1.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -2964.99219247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91341278
PAW double counting = 3161.45145563 -3099.85294581
entropy T*S EENTRO = 0.01724222
eigenvalues EBANDS = -637.50654923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68572414 eV
energy without entropy = -92.70296636 energy(sigma->0) = -92.69147155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8738438E+00 (-0.1725347E+00)
number of electron 49.9999959 magnetization
augmentation part 2.0512650 magnetization
Broyden mixing:
rms(total) = 0.47943E+00 rms(broyden)= 0.47936E+00
rms(prec ) = 0.58304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1145 1.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -2991.54338444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10977055
PAW double counting = 4886.48259385 -4825.01441528
entropy T*S EENTRO = 0.01508482
eigenvalues EBANDS = -612.14538262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81188038 eV
energy without entropy = -91.82696521 energy(sigma->0) = -91.81690866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3763014E+00 (-0.5402939E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0694407 magnetization
Broyden mixing:
rms(total) = 0.16295E+00 rms(broyden)= 0.16294E+00
rms(prec ) = 0.22185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1934 1.1128 1.1128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3007.15444397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41562419
PAW double counting = 5656.88227217 -5595.42819242
entropy T*S EENTRO = 0.01375560
eigenvalues EBANDS = -597.44844728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43557898 eV
energy without entropy = -91.44933457 energy(sigma->0) = -91.44016418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8184488E-01 (-0.1320638E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0722088 magnetization
Broyden mixing:
rms(total) = 0.42215E-01 rms(broyden)= 0.42194E-01
rms(prec ) = 0.85079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
2.4423 1.0996 1.0996 1.6827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3022.87071698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41960641
PAW double counting = 5957.20860175 -5895.80734353
entropy T*S EENTRO = 0.01371388
eigenvalues EBANDS = -582.60144836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35373410 eV
energy without entropy = -91.36744798 energy(sigma->0) = -91.35830539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8280185E-02 (-0.4651473E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0610693 magnetization
Broyden mixing:
rms(total) = 0.30874E-01 rms(broyden)= 0.30862E-01
rms(prec ) = 0.53412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
2.4880 2.4880 0.9493 1.1651 1.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3032.87066239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81442590
PAW double counting = 5971.15686605 -5909.77173267
entropy T*S EENTRO = 0.01402149
eigenvalues EBANDS = -572.97222503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34545391 eV
energy without entropy = -91.35947541 energy(sigma->0) = -91.35012775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4742139E-02 (-0.1434443E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0691075 magnetization
Broyden mixing:
rms(total) = 0.14811E-01 rms(broyden)= 0.14802E-01
rms(prec ) = 0.29978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6732
2.8430 1.9766 1.9766 0.9392 1.1519 1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3033.87697717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71008641
PAW double counting = 5888.88302170 -5827.44822683
entropy T*S EENTRO = 0.01395547
eigenvalues EBANDS = -571.91590836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35019605 eV
energy without entropy = -91.36415152 energy(sigma->0) = -91.35484788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2929695E-02 (-0.2945624E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0693855 magnetization
Broyden mixing:
rms(total) = 0.11676E-01 rms(broyden)= 0.11675E-01
rms(prec ) = 0.19548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8251
3.8053 2.5569 2.0907 1.1638 1.1638 0.9421 1.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3036.95461709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81385809
PAW double counting = 5907.44883265 -5846.01206345
entropy T*S EENTRO = 0.01395263
eigenvalues EBANDS = -568.94694131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35312575 eV
energy without entropy = -91.36707838 energy(sigma->0) = -91.35777663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.3922805E-02 (-0.2717838E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0653139 magnetization
Broyden mixing:
rms(total) = 0.55704E-02 rms(broyden)= 0.55643E-02
rms(prec ) = 0.93318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9243
4.7704 2.5843 2.1989 1.6180 1.1414 1.1414 0.9699 0.9699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3038.84967490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84407741
PAW double counting = 5913.46438715 -5852.03242025
entropy T*S EENTRO = 0.01401573
eigenvalues EBANDS = -567.08128642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35704855 eV
energy without entropy = -91.37106429 energy(sigma->0) = -91.36172046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3187525E-02 (-0.6192368E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0664023 magnetization
Broyden mixing:
rms(total) = 0.25881E-02 rms(broyden)= 0.25869E-02
rms(prec ) = 0.45487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0042
5.8401 2.7419 2.3902 1.6927 0.9384 1.0913 1.0913 1.1260 1.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3039.12279231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83392459
PAW double counting = 5913.62856640 -5852.19431940
entropy T*S EENTRO = 0.01401776
eigenvalues EBANDS = -566.80348584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36023608 eV
energy without entropy = -91.37425384 energy(sigma->0) = -91.36490866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1666231E-02 (-0.1470132E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0663465 magnetization
Broyden mixing:
rms(total) = 0.17550E-02 rms(broyden)= 0.17548E-02
rms(prec ) = 0.28800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0679
6.5194 2.8998 2.3875 2.2000 1.1392 1.1392 1.3329 0.9435 1.0585 1.0585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3039.29032536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83641419
PAW double counting = 5913.22115025 -5851.78834292
entropy T*S EENTRO = 0.01401678
eigenvalues EBANDS = -566.63866799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36190231 eV
energy without entropy = -91.37591909 energy(sigma->0) = -91.36657457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1047873E-02 (-0.1719022E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0670693 magnetization
Broyden mixing:
rms(total) = 0.16723E-02 rms(broyden)= 0.16714E-02
rms(prec ) = 0.21976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0454
6.9127 3.2803 2.5348 2.0276 1.2899 0.9385 0.9385 1.1642 1.1642 1.1246
1.1246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3039.14315989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82494090
PAW double counting = 5908.03945453 -5846.60447485
entropy T*S EENTRO = 0.01400717
eigenvalues EBANDS = -566.77757077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36295018 eV
energy without entropy = -91.37695735 energy(sigma->0) = -91.36761924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1696222E-03 (-0.1491260E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0669696 magnetization
Broyden mixing:
rms(total) = 0.10577E-02 rms(broyden)= 0.10577E-02
rms(prec ) = 0.14048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1624
7.4492 3.9987 2.6969 2.3949 1.8047 1.2273 1.2273 1.1181 1.1181 0.9363
0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3039.17832372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82718235
PAW double counting = 5910.06960996 -5848.63526080
entropy T*S EENTRO = 0.01401355
eigenvalues EBANDS = -566.74419388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36311981 eV
energy without entropy = -91.37713336 energy(sigma->0) = -91.36779099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2337769E-03 (-0.5886275E-05)
number of electron 49.9999959 magnetization
augmentation part 2.0665878 magnetization
Broyden mixing:
rms(total) = 0.72398E-03 rms(broyden)= 0.72326E-03
rms(prec ) = 0.94558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0483
7.4863 4.1953 2.6109 2.4662 1.7997 1.1327 1.1327 0.9741 0.9741 1.0264
1.0264 0.9014 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3039.16996640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82763383
PAW double counting = 5910.79400524 -5849.35997130
entropy T*S EENTRO = 0.01401948
eigenvalues EBANDS = -566.75292717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36335358 eV
energy without entropy = -91.37737307 energy(sigma->0) = -91.36802674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.6117160E-05 (-0.3130667E-06)
number of electron 49.9999959 magnetization
augmentation part 2.0665878 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1071.64870154
-Hartree energ DENC = -3039.16090577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82703450
PAW double counting = 5910.43546699 -5849.00134004
entropy T*S EENTRO = 0.01401564
eigenvalues EBANDS = -566.76148375
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36335970 eV
energy without entropy = -91.37737534 energy(sigma->0) = -91.36803158
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6888 2 -79.7083 3 -79.7361 4 -79.7355 5 -93.1389
6 -93.1395 7 -93.1770 8 -93.1444 9 -39.6740 10 -39.6490
11 -39.6738 12 -39.6332 13 -39.7336 14 -39.7113 15 -40.4191
16 -39.6669 17 -39.6441 18 -40.4195
E-fermi : -5.6977 XC(G=0): -2.5958 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3234 2.00000
2 -23.7988 2.00000
3 -23.7883 2.00000
4 -23.2416 2.00000
5 -14.3248 2.00000
6 -13.1212 2.00000
7 -13.0432 2.00000
8 -11.0911 2.00000
9 -10.2673 2.00000
10 -9.6301 2.00000
11 -9.3159 2.00000
12 -9.2109 2.00000
13 -9.1204 2.00000
14 -9.0820 2.00000
15 -8.7852 2.00000
16 -8.5609 2.00000
17 -8.1790 2.00000
18 -7.6476 2.00000
19 -7.5391 2.00000
20 -7.1933 2.00000
21 -7.0309 2.00000
22 -6.8483 2.00000
23 -6.1904 2.00272
24 -6.1725 2.00399
25 -5.8604 1.98694
26 0.1619 0.00000
27 0.3961 0.00000
28 0.5309 0.00000
29 0.5845 0.00000
30 0.7541 0.00000
31 1.3116 0.00000
32 1.4200 0.00000
33 1.4951 0.00000
34 1.5971 0.00000
35 1.7970 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3239 2.00000
2 -23.7992 2.00000
3 -23.7886 2.00000
4 -23.2422 2.00000
5 -14.3250 2.00000
6 -13.1215 2.00000
7 -13.0437 2.00000
8 -11.0916 2.00000
9 -10.2657 2.00000
10 -9.6322 2.00000
11 -9.3154 2.00000
12 -9.2125 2.00000
13 -9.1210 2.00000
14 -9.0824 2.00000
15 -8.7854 2.00000
16 -8.5614 2.00000
17 -8.1797 2.00000
18 -7.6480 2.00000
19 -7.5403 2.00000
20 -7.1947 2.00000
21 -7.0315 2.00000
22 -6.8492 2.00000
23 -6.1871 2.00292
24 -6.1739 2.00387
25 -5.8671 2.00232
26 0.2980 0.00000
27 0.3468 0.00000
28 0.5569 0.00000
29 0.7035 0.00000
30 0.7382 0.00000
31 0.9423 0.00000
32 1.4212 0.00000
33 1.5834 0.00000
34 1.6807 0.00000
35 1.7228 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3238 2.00000
2 -23.7994 2.00000
3 -23.7887 2.00000
4 -23.2420 2.00000
5 -14.3246 2.00000
6 -13.1216 2.00000
7 -13.0448 2.00000
8 -11.0904 2.00000
9 -10.2440 2.00000
10 -9.6092 2.00000
11 -9.4399 2.00000
12 -9.2397 2.00000
13 -9.1757 2.00000
14 -8.9426 2.00000
15 -8.7318 2.00000
16 -8.5618 2.00000
17 -8.2016 2.00000
18 -7.6504 2.00000
19 -7.5397 2.00000
20 -7.1953 2.00000
21 -7.0303 2.00000
22 -6.8633 2.00000
23 -6.1880 2.00287
24 -6.1751 2.00378
25 -5.8582 1.98143
26 0.2570 0.00000
27 0.4460 0.00000
28 0.4872 0.00000
29 0.6579 0.00000
30 0.9448 0.00000
31 1.0872 0.00000
32 1.3345 0.00000
33 1.5381 0.00000
34 1.6217 0.00000
35 1.7148 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3239 2.00000
2 -23.7992 2.00000
3 -23.7886 2.00000
4 -23.2421 2.00000
5 -14.3250 2.00000
6 -13.1215 2.00000
7 -13.0435 2.00000
8 -11.0916 2.00000
9 -10.2672 2.00000
10 -9.6307 2.00000
11 -9.3163 2.00000
12 -9.2114 2.00000
13 -9.1210 2.00000
14 -9.0829 2.00000
15 -8.7856 2.00000
16 -8.5606 2.00000
17 -8.1800 2.00000
18 -7.6483 2.00000
19 -7.5401 2.00000
20 -7.1946 2.00000
21 -7.0302 2.00000
22 -6.8491 2.00000
23 -6.1905 2.00271
24 -6.1743 2.00384
25 -5.8625 1.99205
26 0.2578 0.00000
27 0.4667 0.00000
28 0.5291 0.00000
29 0.6965 0.00000
30 0.7472 0.00000
31 0.8234 0.00000
32 1.3449 0.00000
33 1.5223 0.00000
34 1.6760 0.00000
35 1.7713 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3237 2.00000
2 -23.7993 2.00000
3 -23.7886 2.00000
4 -23.2422 2.00000
5 -14.3246 2.00000
6 -13.1216 2.00000
7 -13.0450 2.00000
8 -11.0903 2.00000
9 -10.2420 2.00000
10 -9.6107 2.00000
11 -9.4394 2.00000
12 -9.2402 2.00000
13 -9.1761 2.00000
14 -8.9424 2.00000
15 -8.7315 2.00000
16 -8.5616 2.00000
17 -8.2018 2.00000
18 -7.6499 2.00000
19 -7.5399 2.00000
20 -7.1958 2.00000
21 -7.0303 2.00000
22 -6.8633 2.00000
23 -6.1844 2.00310
24 -6.1755 2.00375
25 -5.8640 1.99546
26 0.3387 0.00000
27 0.5224 0.00000
28 0.5330 0.00000
29 0.6402 0.00000
30 0.9365 0.00000
31 1.0913 0.00000
32 1.2557 0.00000
33 1.4883 0.00000
34 1.5000 0.00000
35 1.6078 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3239 2.00000
2 -23.7992 2.00000
3 -23.7886 2.00000
4 -23.2421 2.00000
5 -14.3246 2.00000
6 -13.1216 2.00000
7 -13.0448 2.00000
8 -11.0904 2.00000
9 -10.2437 2.00000
10 -9.6094 2.00000
11 -9.4398 2.00000
12 -9.2396 2.00000
13 -9.1763 2.00000
14 -8.9427 2.00000
15 -8.7315 2.00000
16 -8.5609 2.00000
17 -8.2021 2.00000
18 -7.6505 2.00000
19 -7.5398 2.00000
20 -7.1955 2.00000
21 -7.0290 2.00000
22 -6.8631 2.00000
23 -6.1873 2.00291
24 -6.1762 2.00369
25 -5.8596 1.98491
26 0.3666 0.00000
27 0.3955 0.00000
28 0.5560 0.00000
29 0.7239 0.00000
30 0.9442 0.00000
31 1.0471 0.00000
32 1.2932 0.00000
33 1.3560 0.00000
34 1.5399 0.00000
35 1.7025 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3240 2.00000
2 -23.7991 2.00000
3 -23.7886 2.00000
4 -23.2422 2.00000
5 -14.3250 2.00000
6 -13.1214 2.00000
7 -13.0437 2.00000
8 -11.0917 2.00000
9 -10.2654 2.00000
10 -9.6323 2.00000
11 -9.3154 2.00000
12 -9.2125 2.00000
13 -9.1210 2.00000
14 -9.0829 2.00000
15 -8.7852 2.00000
16 -8.5604 2.00000
17 -8.1802 2.00000
18 -7.6480 2.00000
19 -7.5403 2.00000
20 -7.1948 2.00000
21 -7.0304 2.00000
22 -6.8490 2.00000
23 -6.1865 2.00296
24 -6.1748 2.00380
25 -5.8687 2.00559
26 0.2850 0.00000
27 0.4114 0.00000
28 0.5616 0.00000
29 0.7253 0.00000
30 0.8760 0.00000
31 1.0568 0.00000
32 1.1683 0.00000
33 1.4320 0.00000
34 1.6482 0.00000
35 1.7446 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3235 2.00000
2 -23.7988 2.00000
3 -23.7881 2.00000
4 -23.2418 2.00000
5 -14.3244 2.00000
6 -13.1214 2.00000
7 -13.0448 2.00000
8 -11.0898 2.00000
9 -10.2416 2.00000
10 -9.6106 2.00000
11 -9.4389 2.00000
12 -9.2397 2.00000
13 -9.1763 2.00000
14 -8.9422 2.00000
15 -8.7310 2.00000
16 -8.5604 2.00000
17 -8.2020 2.00000
18 -7.6494 2.00000
19 -7.5395 2.00000
20 -7.1952 2.00000
21 -7.0289 2.00000
22 -6.8621 2.00000
23 -6.1832 2.00318
24 -6.1764 2.00368
25 -5.8649 1.99753
26 0.3699 0.00000
27 0.4882 0.00000
28 0.5435 0.00000
29 0.6855 0.00000
30 1.0568 0.00000
31 1.2286 0.00000
32 1.2488 0.00000
33 1.4320 0.00000
34 1.5347 0.00000
35 1.6283 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
13.680 -16.762 -0.041 -0.019 0.002 0.051 0.024 -0.002
-16.762 20.568 0.052 0.024 -0.002 -0.065 -0.031 0.003
-0.041 0.052 -10.246 0.011 -0.035 12.657 -0.015 0.047
-0.019 0.024 0.011 -10.251 0.064 -0.015 12.663 -0.085
0.002 -0.002 -0.035 0.064 -10.347 0.047 -0.085 12.792
0.051 -0.065 12.657 -0.015 0.047 -15.553 0.020 -0.063
0.024 -0.031 -0.015 12.663 -0.085 0.020 -15.562 0.115
-0.002 0.003 0.047 -0.085 12.792 -0.063 0.115 -15.735
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.144 0.065 -0.006 0.058 0.026 -0.003
0.576 0.140 0.132 0.062 -0.006 0.026 0.012 -0.001
0.144 0.132 2.261 -0.026 0.070 0.277 -0.016 0.048
0.065 0.062 -0.026 2.294 -0.122 -0.016 0.288 -0.087
-0.006 -0.006 0.070 -0.122 2.470 0.048 -0.087 0.417
0.058 0.026 0.277 -0.016 0.048 0.038 -0.005 0.014
0.026 0.012 -0.016 0.288 -0.087 -0.005 0.042 -0.024
-0.003 -0.001 0.048 -0.087 0.417 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 153.68207 1276.67688 -358.71231 -51.66660 -38.01925 -718.55852
Hartree 844.72606 1710.78858 483.65168 -41.98716 -25.76092 -464.78413
E(xc) -204.57727 -203.91280 -204.93251 0.03901 -0.06601 -0.62836
Local -1576.54553 -3542.26535 -717.58899 95.46889 61.22952 1158.90711
n-local 14.88162 13.37984 15.47677 -0.23145 0.17600 0.76912
augment 7.62802 6.98421 8.06786 0.00616 0.04658 0.77542
Kinetic 749.72522 728.06046 763.44157 -1.62627 2.45553 23.37499
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9467583 -2.7551283 -3.0628770 0.0025779 0.0614521 -0.1443569
in kB -4.7212294 -4.4142041 -4.9072720 0.0041302 0.0984571 -0.2312854
external PRESSURE = -4.6809018 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.342E+02 0.186E+03 0.575E+02 0.349E+02 -.203E+03 -.653E+02 -.780E+00 0.166E+02 0.784E+01 -.468E-03 -.188E-02 -.811E-03
-.135E+03 -.429E+02 0.144E+03 0.139E+03 0.443E+02 -.158E+03 -.450E+01 -.145E+01 0.141E+02 -.630E-03 -.141E-03 -.301E-03
0.858E+02 0.515E+02 -.181E+03 -.832E+02 -.559E+02 0.198E+03 -.256E+01 0.459E+01 -.172E+02 0.624E-03 -.107E-03 0.650E-03
0.951E+02 -.160E+03 0.261E+02 -.108E+03 0.171E+03 -.353E+02 0.133E+02 -.106E+02 0.922E+01 -.121E-02 0.124E-02 -.462E-03
0.114E+03 0.139E+03 -.229E+02 -.117E+03 -.141E+03 0.229E+02 0.261E+01 0.223E+01 -.921E-01 0.140E-02 -.770E-03 -.941E-03
-.166E+03 0.814E+02 0.436E+02 0.169E+03 -.828E+02 -.436E+02 -.317E+01 0.143E+01 -.461E-01 -.115E-02 -.208E-02 0.543E-03
0.106E+03 -.910E+02 -.132E+03 -.107E+03 0.928E+02 0.135E+03 0.154E+01 -.184E+01 -.241E+01 0.399E-03 0.127E-02 -.582E-03
-.789E+02 -.153E+03 0.640E+02 0.806E+02 0.156E+03 -.648E+02 -.154E+01 -.289E+01 0.702E+00 -.161E-02 0.137E-02 0.882E-03
0.926E+01 0.397E+02 -.333E+02 -.923E+01 -.421E+02 0.354E+02 -.183E-01 0.244E+01 -.210E+01 0.267E-04 -.311E-03 0.689E-04
0.450E+02 0.162E+02 0.264E+02 -.474E+02 -.164E+02 -.284E+02 0.242E+01 0.195E+00 0.202E+01 -.384E-04 -.100E-03 -.141E-03
-.284E+02 0.244E+02 0.410E+02 0.294E+02 -.258E+02 -.437E+02 -.109E+01 0.135E+01 0.270E+01 0.679E-04 -.274E-03 -.316E-03
-.453E+02 0.103E+02 -.277E+02 0.474E+02 -.104E+02 0.301E+02 -.213E+01 0.971E-01 -.232E+01 0.780E-04 -.361E-04 0.259E-03
0.504E+02 -.165E+02 -.103E+02 -.536E+02 0.172E+02 0.101E+02 0.313E+01 -.639E+00 0.167E+00 -.146E-03 0.131E-03 0.145E-03
-.739E+01 -.234E+02 -.490E+02 0.871E+01 0.246E+02 0.517E+02 -.132E+01 -.115E+01 -.268E+01 0.653E-04 0.238E-03 0.165E-03
-.194E+00 -.135E+02 0.156E+02 0.276E+01 0.177E+02 -.172E+02 -.252E+01 -.409E+01 0.161E+01 0.309E-03 0.158E-03 0.146E-04
0.111E+01 -.304E+02 0.446E+02 -.177E+01 0.319E+02 -.473E+02 0.657E+00 -.151E+01 0.277E+01 -.643E-04 0.282E-03 -.195E-03
-.384E+02 -.335E+02 -.180E+02 0.405E+02 0.350E+02 0.197E+02 -.213E+01 -.155E+01 -.171E+01 -.935E-04 0.194E-03 0.159E-03
0.228E+02 0.892E+01 0.819E+00 -.253E+02 -.131E+02 0.806E+00 0.253E+01 0.413E+01 -.159E+01 0.145E-03 -.163E-03 0.163E-03
-----------------------------------------------------------------------------------------------
-.443E+01 -.733E+01 -.110E+02 0.000E+00 -.764E-13 -.688E-14 0.443E+01 0.734E+01 0.111E+02 -.230E-02 -.971E-03 -.701E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72644 2.10123 4.95671 -0.062792 -0.052183 0.027235
5.71173 4.48622 4.15193 0.045677 -0.040238 -0.030596
3.23121 3.53753 6.69163 -0.029117 0.114945 0.082221
3.72228 5.84522 5.37111 -0.066466 0.017703 0.034319
3.33419 2.14433 5.83088 0.033089 -0.040460 -0.057780
6.06832 2.91840 4.48355 0.024315 0.081019 -0.024739
3.00191 5.16649 6.68512 0.032602 -0.082035 -0.044497
5.12331 5.97106 4.51974 0.062470 0.010145 -0.025579
3.34231 1.01894 6.79931 0.009488 -0.003421 -0.006760
2.19136 2.05613 4.87986 -0.005215 -0.012545 0.005907
6.57499 2.29166 3.23520 -0.016503 -0.003261 0.026986
7.07695 2.87410 5.57980 0.009419 -0.005218 -0.006322
1.54863 5.46430 6.60667 -0.012575 0.015530 -0.021419
3.61534 5.70341 7.92675 0.008713 0.010291 0.034660
3.12434 9.18854 4.38888 0.046667 0.086722 -0.049130
4.82086 6.66892 3.24391 -0.006021 0.000213 0.035328
6.13393 6.70566 5.33553 -0.027267 -0.016109 -0.012373
2.75278 8.58305 4.62399 -0.046483 -0.081099 0.032539
-----------------------------------------------------------------------------------
total drift: -0.002659 0.003730 0.008069
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3633596993 eV
energy without entropy= -91.3773753436 energy(sigma->0) = -91.36803158
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.233 2.981 0.004 4.219
3 1.235 2.976 0.005 4.216
4 1.236 2.973 0.005 4.214
5 0.672 0.956 0.307 1.935
6 0.671 0.955 0.308 1.934
7 0.673 0.956 0.305 1.934
8 0.672 0.956 0.308 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 143.405
User time (sec): 142.545
System time (sec): 0.860
Elapsed time (sec): 143.675
Maximum memory used (kb): 883852.
Average memory used (kb): N/A
Minor page faults: 155549
Major page faults: 0
Voluntary context switches: 4694