iterations/neb0_image05_iter263_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 08:46:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 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 0.470 0.263 0.490- 5 1.64 6 1.64
2 0.594 0.503 0.522- 6 1.65 8 1.66
3 0.255 0.366 0.622- 5 1.63 7 1.65
4 0.169 0.602 0.526- 18 0.97 7 1.65
5 0.324 0.233 0.558- 9 1.49 10 1.49 3 1.63 1 1.64
6 0.610 0.346 0.473- 11 1.49 12 1.49 1 1.64 2 1.65
7 0.235 0.526 0.657- 13 1.47 14 1.50 3 1.65 4 1.65
8 0.577 0.656 0.459- 15 1.49 17 1.50 16 1.50 2 1.66
9 0.341 0.134 0.669- 5 1.49
10 0.239 0.180 0.447- 5 1.49
11 0.647 0.343 0.329- 6 1.49
12 0.716 0.285 0.558- 6 1.49
13 0.136 0.537 0.764- 7 1.47
14 0.365 0.585 0.700- 7 1.50
15 0.527 0.750 0.562- 8 1.49
16 0.478 0.651 0.346- 8 1.50
17 0.709 0.706 0.408- 8 1.50
18 0.216 0.609 0.441- 4 0.97
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)
0.470112580 0.262732240 0.490058630
0.594254190 0.502968880 0.521728430
0.255174050 0.366190120 0.621654000
0.169042730 0.601543710 0.526082720
0.324089860 0.232631870 0.558210940
0.610423780 0.346190150 0.472959650
0.234848080 0.525714860 0.656558210
0.577209370 0.655567330 0.458684640
0.341076140 0.133794720 0.668571270
0.239492430 0.180140680 0.446959840
0.647407410 0.342874180 0.329052290
0.716044670 0.284835850 0.557998320
0.135530780 0.536778540 0.764473310
0.365291650 0.584878290 0.699856060
0.526888500 0.749976360 0.562008390
0.478153390 0.651022010 0.346444760
0.708803680 0.705728070 0.408308360
0.216242770 0.608950260 0.441448370
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)
0.47011258 0.26273224 0.49005863
0.59425419 0.50296888 0.52172843
0.25517405 0.36619012 0.62165400
0.16904273 0.60154371 0.52608272
0.32408986 0.23263187 0.55821094
0.61042378 0.34619015 0.47295965
0.23484808 0.52571486 0.65655821
0.57720937 0.65556733 0.45868464
0.34107614 0.13379472 0.66857127
0.23949243 0.18014068 0.44695984
0.64740741 0.34287418 0.32905229
0.71604467 0.28483585 0.55799832
0.13553078 0.53677854 0.76447331
0.36529165 0.58487829 0.69985606
0.52688850 0.74997636 0.56200839
0.47815339 0.65102201 0.34644476
0.70880368 0.70572807 0.40830836
0.21624277 0.60895026 0.44144837
position of ions in cartesian coordinates (Angst):
4.70112580 2.62732240 4.90058630
5.94254190 5.02968880 5.21728430
2.55174050 3.66190120 6.21654000
1.69042730 6.01543710 5.26082720
3.24089860 2.32631870 5.58210940
6.10423780 3.46190150 4.72959650
2.34848080 5.25714860 6.56558210
5.77209370 6.55567330 4.58684640
3.41076140 1.33794720 6.68571270
2.39492430 1.80140680 4.46959840
6.47407410 3.42874180 3.29052290
7.16044670 2.84835850 5.57998320
1.35530780 5.36778540 7.64473310
3.65291650 5.84878290 6.99856060
5.26888500 7.49976360 5.62008390
4.78153390 6.51022010 3.46444760
7.08803680 7.05728070 4.08308360
2.16242770 6.08950260 4.41448370
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1338
Maximum index for augmentation-charges 4069 (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) : 0.3675225E+03 (-0.1430487E+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 = 895.60543176
-Hartree energ DENC = -2690.49413311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85326150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00172446
eigenvalues EBANDS = -270.16864164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.52246096 eV
energy without entropy = 367.52073650 energy(sigma->0) = 367.52188614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3630998E+03 (-0.3493273E+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 = 895.60543176
-Hartree energ DENC = -2690.49413311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85326150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145976
eigenvalues EBANDS = -633.26813700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.42270091 eV
energy without entropy = 4.42124115 energy(sigma->0) = 4.42221432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9981531E+02 (-0.9946472E+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 = 895.60543176
-Hartree energ DENC = -2690.49413311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85326150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01609507
eigenvalues EBANDS = -733.09808501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.39261180 eV
energy without entropy = -95.40870687 energy(sigma->0) = -95.39797682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4783453E+01 (-0.4772552E+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 = 895.60543176
-Hartree energ DENC = -2690.49413311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85326150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01911199
eigenvalues EBANDS = -737.88455482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17606468 eV
energy without entropy = -100.19517667 energy(sigma->0) = -100.18243535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9372030E-01 (-0.9367836E-01)
number of electron 50.0000026 magnetization
augmentation part 2.6750917 magnetization
Broyden mixing:
rms(total) = 0.22205E+01 rms(broyden)= 0.22193E+01
rms(prec ) = 0.27319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2690.49413311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85326150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01881662
eigenvalues EBANDS = -737.97797975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26978499 eV
energy without entropy = -100.28860160 energy(sigma->0) = -100.27605719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8645511E+01 (-0.3119371E+01)
number of electron 50.0000023 magnetization
augmentation part 2.1093498 magnetization
Broyden mixing:
rms(total) = 0.11688E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2793.37002915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62007236
PAW double counting = 3101.71266311 -3040.12972478
entropy T*S EENTRO = 0.01955731
eigenvalues EBANDS = -631.71739589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62427407 eV
energy without entropy = -91.64383138 energy(sigma->0) = -91.63079318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8243280E+00 (-0.1776658E+00)
number of electron 50.0000022 magnetization
augmentation part 2.0249446 magnetization
Broyden mixing:
rms(total) = 0.48270E+00 rms(broyden)= 0.48263E+00
rms(prec ) = 0.58893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
1.1355 1.3896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2819.20045389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69340915
PAW double counting = 4713.25106526 -4651.77245824
entropy T*S EENTRO = 0.01688846
eigenvalues EBANDS = -607.02897982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.79994611 eV
energy without entropy = -90.81683458 energy(sigma->0) = -90.80557560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3780068E+00 (-0.5545558E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0471192 magnetization
Broyden mixing:
rms(total) = 0.16673E+00 rms(broyden)= 0.16671E+00
rms(prec ) = 0.22807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1960 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2834.33120166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93751701
PAW double counting = 5431.80753375 -5370.33713695
entropy T*S EENTRO = 0.01556230
eigenvalues EBANDS = -592.75479674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42193931 eV
energy without entropy = -90.43750162 energy(sigma->0) = -90.42712675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8662519E-01 (-0.1276204E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0501066 magnetization
Broyden mixing:
rms(total) = 0.43092E-01 rms(broyden)= 0.43068E-01
rms(prec ) = 0.86768E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5249
2.3931 1.1039 1.1039 1.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2850.20414269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95369639
PAW double counting = 5734.90372395 -5673.49218146
entropy T*S EENTRO = 0.01513849
eigenvalues EBANDS = -577.75213177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33531412 eV
energy without entropy = -90.35045262 energy(sigma->0) = -90.34036029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7168661E-02 (-0.4509904E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0400214 magnetization
Broyden mixing:
rms(total) = 0.31954E-01 rms(broyden)= 0.31939E-01
rms(prec ) = 0.56236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5624
2.2792 2.2792 0.9514 1.1510 1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2858.82823917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31864709
PAW double counting = 5772.37387162 -5710.97740168
entropy T*S EENTRO = 0.01513483
eigenvalues EBANDS = -569.47074112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32814546 eV
energy without entropy = -90.34328029 energy(sigma->0) = -90.33319041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4001953E-02 (-0.9005795E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0445783 magnetization
Broyden mixing:
rms(total) = 0.12169E-01 rms(broyden)= 0.12164E-01
rms(prec ) = 0.32623E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5524
2.6333 2.0518 0.9893 1.2488 1.1957 1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2859.71481591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24156387
PAW double counting = 5709.06382781 -5647.62890873
entropy T*S EENTRO = 0.01567456
eigenvalues EBANDS = -568.55007197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33214742 eV
energy without entropy = -90.34782197 energy(sigma->0) = -90.33737227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.2270008E-02 (-0.5868112E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0466895 magnetization
Broyden mixing:
rms(total) = 0.13509E-01 rms(broyden)= 0.13503E-01
rms(prec ) = 0.24843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.6901 2.5931 0.9536 1.1466 1.1466 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2862.59574879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33949829
PAW double counting = 5719.06684508 -5657.62649199
entropy T*S EENTRO = 0.01608376
eigenvalues EBANDS = -565.77518673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33441742 eV
energy without entropy = -90.35050118 energy(sigma->0) = -90.33977868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2878739E-02 (-0.2414154E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0439471 magnetization
Broyden mixing:
rms(total) = 0.82988E-02 rms(broyden)= 0.82953E-02
rms(prec ) = 0.15924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6754
3.4975 2.3179 2.3179 0.9633 1.0898 1.0898 1.0635 1.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2863.87405774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34661365
PAW double counting = 5706.34725065 -5644.90578641
entropy T*S EENTRO = 0.01644699
eigenvalues EBANDS = -564.50834626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33729616 eV
energy without entropy = -90.35374316 energy(sigma->0) = -90.34277849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4057597E-02 (-0.1612423E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0428600 magnetization
Broyden mixing:
rms(total) = 0.76311E-02 rms(broyden)= 0.76282E-02
rms(prec ) = 0.11055E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7117
4.4194 2.4427 2.4427 1.1489 1.1489 1.0370 0.8814 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2865.53659807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38681485
PAW double counting = 5717.38896747 -5655.94660106
entropy T*S EENTRO = 0.01717837
eigenvalues EBANDS = -562.89169827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34135376 eV
energy without entropy = -90.35853212 energy(sigma->0) = -90.34707988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1721749E-02 (-0.3181539E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0430625 magnetization
Broyden mixing:
rms(total) = 0.43477E-02 rms(broyden)= 0.43461E-02
rms(prec ) = 0.69453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7687
5.0933 2.5877 2.3541 1.0687 1.0687 1.4288 1.1051 1.1051 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2865.79260257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38652637
PAW double counting = 5715.16231521 -5653.72017292
entropy T*S EENTRO = 0.01773198
eigenvalues EBANDS = -562.63745654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34307551 eV
energy without entropy = -90.36080748 energy(sigma->0) = -90.34898617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2003856E-02 (-0.8899686E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0447954 magnetization
Broyden mixing:
rms(total) = 0.38781E-02 rms(broyden)= 0.38709E-02
rms(prec ) = 0.60251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
5.5076 2.7787 2.5730 1.4951 1.0192 1.0192 1.1383 1.1383 1.1578 0.9763
0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2865.70036476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36968860
PAW double counting = 5710.56995025 -5649.12511229
entropy T*S EENTRO = 0.01883955
eigenvalues EBANDS = -562.71866367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34507936 eV
energy without entropy = -90.36391892 energy(sigma->0) = -90.35135922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4022184E-03 (-0.1960104E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0445420 magnetization
Broyden mixing:
rms(total) = 0.36878E-02 rms(broyden)= 0.36858E-02
rms(prec ) = 0.58018E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
5.5089 2.7209 2.5544 1.5087 1.0018 1.0018 1.1164 1.1164 1.0517 1.0517
0.8141 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2865.77147352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37137992
PAW double counting = 5712.52177686 -5651.07779498
entropy T*S EENTRO = 0.01942463
eigenvalues EBANDS = -562.64937745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34548158 eV
energy without entropy = -90.36490621 energy(sigma->0) = -90.35195646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) : 0.2438164E-05 (-0.1818820E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0445420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 895.60543176
-Hartree energ DENC = -2865.77023108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37132123
PAW double counting = 5712.36883086 -5650.92481129
entropy T*S EENTRO = 0.01936946
eigenvalues EBANDS = -562.65054129
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34547914 eV
energy without entropy = -90.36484861 energy(sigma->0) = -90.35193563
--------------------------------------------------------------------------------------------------------
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 -79.7585 2 -79.7261 3 -79.5994 4 -79.5409 5 -93.0898
6 -93.1714 7 -92.8926 8 -92.8680 9 -39.6079 10 -39.5678
11 -39.7257 12 -39.6730 13 -39.5689 14 -39.4568 15 -39.8318
16 -39.8685 17 -39.7533 18 -43.9064
E-fermi : -5.7255 XC(G=0): -2.6449 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1804 2.00000
2 -23.9831 2.00000
3 -23.6300 2.00000
4 -23.3227 2.00000
5 -14.1077 2.00000
6 -13.4409 2.00000
7 -12.6019 2.00000
8 -11.6883 2.00000
9 -10.5639 2.00000
10 -9.6150 2.00000
11 -9.6029 2.00000
12 -9.2214 2.00000
13 -8.8611 2.00000
14 -8.7345 2.00000
15 -8.4546 2.00000
16 -8.0370 2.00000
17 -7.7839 2.00000
18 -7.7598 2.00000
19 -7.2473 2.00000
20 -6.9161 2.00000
21 -6.7875 2.00000
22 -6.5024 2.00000
23 -6.3044 2.00033
24 -6.0835 2.02964
25 -5.8817 1.96996
26 -0.0636 0.00000
27 0.0654 0.00000
28 0.3690 0.00000
29 0.6292 0.00000
30 0.6989 0.00000
31 1.3991 0.00000
32 1.4410 0.00000
33 1.5307 0.00000
34 1.6811 0.00000
35 1.7357 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1809 2.00000
2 -23.9836 2.00000
3 -23.6303 2.00000
4 -23.3233 2.00000
5 -14.1078 2.00000
6 -13.4414 2.00000
7 -12.6023 2.00000
8 -11.6884 2.00000
9 -10.5646 2.00000
10 -9.6133 2.00000
11 -9.6026 2.00000
12 -9.2207 2.00000
13 -8.8675 2.00000
14 -8.7351 2.00000
15 -8.4526 2.00000
16 -8.0435 2.00000
17 -7.7820 2.00000
18 -7.7549 2.00000
19 -7.2491 2.00000
20 -6.9201 2.00000
21 -6.7875 2.00000
22 -6.5039 2.00000
23 -6.3050 2.00033
24 -6.0836 2.02961
25 -5.8835 1.97489
26 0.0114 0.00000
27 0.2188 0.00000
28 0.3552 0.00000
29 0.5738 0.00000
30 0.8496 0.00000
31 0.9867 0.00000
32 1.3018 0.00000
33 1.5089 0.00000
34 1.6366 0.00000
35 1.7265 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1809 2.00000
2 -23.9835 2.00000
3 -23.6305 2.00000
4 -23.3232 2.00000
5 -14.1076 2.00000
6 -13.4412 2.00000
7 -12.6032 2.00000
8 -11.6883 2.00000
9 -10.5607 2.00000
10 -9.6220 2.00000
11 -9.6016 2.00000
12 -9.2204 2.00000
13 -8.8598 2.00000
14 -8.7345 2.00000
15 -8.4595 2.00000
16 -8.0419 2.00000
17 -7.7818 2.00000
18 -7.7601 2.00000
19 -7.2479 2.00000
20 -6.9124 2.00000
21 -6.7897 2.00000
22 -6.5020 2.00000
23 -6.3076 2.00031
24 -6.0828 2.02990
25 -5.8800 1.96528
26 -0.0483 0.00000
27 0.1579 0.00000
28 0.5572 0.00000
29 0.5721 0.00000
30 0.6640 0.00000
31 1.0241 0.00000
32 1.4022 0.00000
33 1.5281 0.00000
34 1.6077 0.00000
35 1.7130 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1810 2.00000
2 -23.9836 2.00000
3 -23.6304 2.00000
4 -23.3233 2.00000
5 -14.1079 2.00000
6 -13.4412 2.00000
7 -12.6024 2.00000
8 -11.6888 2.00000
9 -10.5641 2.00000
10 -9.6152 2.00000
11 -9.6032 2.00000
12 -9.2218 2.00000
13 -8.8615 2.00000
14 -8.7350 2.00000
15 -8.4552 2.00000
16 -8.0375 2.00000
17 -7.7847 2.00000
18 -7.7604 2.00000
19 -7.2480 2.00000
20 -6.9171 2.00000
21 -6.7883 2.00000
22 -6.5031 2.00000
23 -6.3050 2.00033
24 -6.0841 2.02941
25 -5.8825 1.97223
26 -0.0639 0.00000
27 0.0717 0.00000
28 0.5133 0.00000
29 0.6805 0.00000
30 0.7669 0.00000
31 0.9629 0.00000
32 1.4288 0.00000
33 1.4954 0.00000
34 1.6054 0.00000
35 1.6762 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1808 2.00000
2 -23.9836 2.00000
3 -23.6305 2.00000
4 -23.3232 2.00000
5 -14.1075 2.00000
6 -13.4414 2.00000
7 -12.6032 2.00000
8 -11.6881 2.00000
9 -10.5611 2.00000
10 -9.6199 2.00000
11 -9.6008 2.00000
12 -9.2192 2.00000
13 -8.8655 2.00000
14 -8.7346 2.00000
15 -8.4570 2.00000
16 -8.0479 2.00000
17 -7.7794 2.00000
18 -7.7546 2.00000
19 -7.2491 2.00000
20 -6.9154 2.00000
21 -6.7891 2.00000
22 -6.5026 2.00000
23 -6.3076 2.00031
24 -6.0821 2.03019
25 -5.8812 1.96863
26 0.0370 0.00000
27 0.2516 0.00000
28 0.5345 0.00000
29 0.6472 0.00000
30 0.7205 0.00000
31 1.0875 0.00000
32 1.2750 0.00000
33 1.2844 0.00000
34 1.4358 0.00000
35 1.5296 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1807 2.00000
2 -23.9835 2.00000
3 -23.6304 2.00000
4 -23.3234 2.00000
5 -14.1076 2.00000
6 -13.4413 2.00000
7 -12.6032 2.00000
8 -11.6884 2.00000
9 -10.5606 2.00000
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11 -9.6016 2.00000
12 -9.2203 2.00000
13 -8.8596 2.00000
14 -8.7345 2.00000
15 -8.4596 2.00000
16 -8.0418 2.00000
17 -7.7818 2.00000
18 -7.7600 2.00000
19 -7.2480 2.00000
20 -6.9124 2.00000
21 -6.7897 2.00000
22 -6.5021 2.00000
23 -6.3076 2.00031
24 -6.0827 2.02996
25 -5.8800 1.96531
26 -0.0486 0.00000
27 0.1406 0.00000
28 0.5975 0.00000
29 0.7169 0.00000
30 0.8517 0.00000
31 1.0116 0.00000
32 1.0830 0.00000
33 1.3859 0.00000
34 1.4508 0.00000
35 1.6398 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1808 2.00000
2 -23.9837 2.00000
3 -23.6302 2.00000
4 -23.3232 2.00000
5 -14.1079 2.00000
6 -13.4413 2.00000
7 -12.6023 2.00000
8 -11.6884 2.00000
9 -10.5646 2.00000
10 -9.6133 2.00000
11 -9.6026 2.00000
12 -9.2207 2.00000
13 -8.8674 2.00000
14 -8.7352 2.00000
15 -8.4528 2.00000
16 -8.0435 2.00000
17 -7.7817 2.00000
18 -7.7550 2.00000
19 -7.2489 2.00000
20 -6.9202 2.00000
21 -6.7875 2.00000
22 -6.5038 2.00000
23 -6.3051 2.00033
24 -6.0833 2.02969
25 -5.8836 1.97507
26 0.0099 0.00000
27 0.1807 0.00000
28 0.5064 0.00000
29 0.6107 0.00000
30 0.9642 0.00000
31 1.0061 0.00000
32 1.1473 0.00000
33 1.3138 0.00000
34 1.5598 0.00000
35 1.6281 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1804 2.00000
2 -23.9832 2.00000
3 -23.6300 2.00000
4 -23.3229 2.00000
5 -14.1074 2.00000
6 -13.4413 2.00000
7 -12.6029 2.00000
8 -11.6877 2.00000
9 -10.5607 2.00000
10 -9.6196 2.00000
11 -9.6006 2.00000
12 -9.2189 2.00000
13 -8.8652 2.00000
14 -8.7342 2.00000
15 -8.4568 2.00000
16 -8.0474 2.00000
17 -7.7787 2.00000
18 -7.7541 2.00000
19 -7.2485 2.00000
20 -6.9151 2.00000
21 -6.7882 2.00000
22 -6.5022 2.00000
23 -6.3069 2.00031
24 -6.0814 2.03044
25 -5.8807 1.96726
26 0.0453 0.00000
27 0.1986 0.00000
28 0.5990 0.00000
29 0.7425 0.00000
30 0.9025 0.00000
31 1.1064 0.00000
32 1.1972 0.00000
33 1.2370 0.00000
34 1.2935 0.00000
35 1.4844 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
13.692 -16.778 -0.026 -0.025 0.002 0.033 0.032 -0.003
-16.778 20.589 0.033 0.032 -0.003 -0.042 -0.041 0.003
-0.026 0.033 -10.264 0.010 -0.054 12.681 -0.014 0.072
-0.025 0.032 0.010 -10.249 0.043 -0.014 12.661 -0.058
0.002 -0.003 -0.054 0.043 -10.373 0.072 -0.058 12.826
0.033 -0.042 12.681 -0.014 0.072 -15.588 0.018 -0.096
0.032 -0.041 -0.014 12.661 -0.058 0.018 -15.560 0.078
-0.003 0.003 0.072 -0.058 12.826 -0.096 0.078 -15.782
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.091 0.086 -0.011 0.037 0.035 -0.004
0.579 0.140 0.086 0.082 -0.007 0.017 0.016 -0.002
0.091 0.086 2.268 -0.026 0.111 0.282 -0.015 0.074
0.086 0.082 -0.026 2.257 -0.082 -0.015 0.264 -0.059
-0.011 -0.007 0.111 -0.082 2.501 0.074 -0.058 0.433
0.037 0.017 0.282 -0.015 0.074 0.039 -0.005 0.021
0.035 0.016 -0.015 0.264 -0.058 -0.005 0.036 -0.016
-0.004 -0.002 0.074 -0.059 0.433 0.021 -0.016 0.083
------------------------ 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 707.12241 906.57430 -718.09320 -67.33834 -38.15559 -331.58717
Hartree 1380.57976 1365.48932 119.86857 -41.01618 -24.30697 -222.07580
E(xc) -204.15310 -203.56594 -204.27892 -0.05818 -0.04002 -0.31949
Local -2671.63791 -2833.86431 18.36087 105.48683 60.03815 537.87309
n-local 16.00857 15.50081 17.56125 0.06234 0.02974 0.02256
augment 7.67301 7.13517 7.05330 0.07055 0.10566 0.81517
Kinetic 754.09814 731.74327 748.78552 2.38338 1.95025 14.76590
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7760640 -3.4543381 -3.2095542 -0.4096016 -0.3787836 -0.5057248
in kB -4.4477468 -5.5344622 -5.1422749 -0.6562543 -0.6068784 -0.8102608
external PRESSURE = -5.0414946 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.152E+03 0.799E+02 0.438E+02 -.163E+03 -.903E+02 -.632E+00 0.109E+02 0.104E+02 0.490E-02 -.162E-01 -.744E-02
-.102E+03 -.682E+02 -.646E+02 0.102E+03 0.690E+02 0.863E+02 -.795E+00 -.633E+00 -.217E+02 0.117E-01 -.449E-01 -.354E-01
0.110E+03 0.717E+02 -.991E+02 -.121E+03 -.757E+02 0.105E+03 0.107E+02 0.398E+01 -.588E+01 0.323E-01 -.774E-01 -.229E-01
0.144E+03 -.136E+03 0.644E+02 -.177E+03 0.148E+03 -.551E+02 0.336E+02 -.114E+02 -.942E+01 0.282E-02 0.158E-02 -.187E-01
0.706E+02 0.160E+03 -.850E+01 -.722E+02 -.163E+03 0.855E+01 0.140E+01 0.285E+01 -.788E-01 0.979E-02 -.296E-01 -.897E-02
-.143E+03 0.726E+02 0.579E+02 0.146E+03 -.736E+02 -.594E+02 -.355E+01 0.111E+01 0.168E+01 0.409E-02 -.294E-01 -.137E-01
0.194E+02 -.780E+02 -.143E+03 -.192E+02 0.803E+02 0.146E+03 -.689E-01 -.236E+01 -.258E+01 -.106E-02 -.218E-01 -.141E-01
-.286E+02 -.141E+03 0.567E+02 0.283E+02 0.144E+03 -.582E+02 0.401E+00 -.340E+01 0.152E+01 0.772E-02 0.416E-02 -.188E-01
0.159E+01 0.395E+02 -.348E+02 -.123E+01 -.416E+02 0.371E+02 -.352E+00 0.208E+01 -.234E+01 0.146E-02 0.333E-02 -.524E-02
0.307E+02 0.292E+02 0.330E+02 -.325E+02 -.303E+02 -.352E+02 0.176E+01 0.110E+01 0.236E+01 0.612E-02 0.139E-03 0.265E-02
-.228E+02 0.980E+01 0.487E+02 0.236E+02 -.990E+01 -.519E+02 -.798E+00 0.896E-01 0.307E+01 -.210E-02 -.317E-02 0.372E-02
-.395E+02 0.248E+02 -.202E+02 0.417E+02 -.261E+02 0.220E+02 -.227E+01 0.130E+01 -.182E+01 -.623E-02 -.677E-03 -.473E-02
0.299E+02 -.993E+01 -.444E+02 -.324E+02 0.102E+02 0.469E+02 0.222E+01 -.243E+00 -.242E+01 -.390E-02 -.272E-02 0.460E-02
-.224E+02 -.269E+02 -.349E+02 0.251E+02 0.280E+02 0.356E+02 -.271E+01 -.123E+01 -.938E+00 0.690E-02 -.644E-03 0.698E-03
0.142E+01 -.359E+02 -.208E+02 -.250E+01 0.379E+02 0.231E+02 0.107E+01 -.202E+01 -.218E+01 0.337E-02 0.251E-02 -.354E-02
0.145E+02 -.168E+02 0.399E+02 -.165E+02 0.167E+02 -.422E+02 0.197E+01 0.706E-01 0.229E+01 0.468E-02 -.114E-02 -.134E-02
-.319E+02 -.242E+02 0.184E+02 0.345E+02 0.252E+02 -.194E+02 -.273E+01 -.105E+01 0.103E+01 -.216E-02 -.729E-03 -.276E-02
-.251E+02 -.232E+02 0.914E+02 0.289E+02 0.239E+02 -.985E+02 -.378E+01 -.752E+00 0.729E+01 -.309E-03 -.139E-02 -.183E-02
-----------------------------------------------------------------------------------------------
-.355E+02 -.130E+00 0.199E+02 0.178E-13 -.462E-13 0.000E+00 0.354E+02 0.352E+00 -.197E+02 0.800E-01 -.218E+00 -.148E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70113 2.62732 4.90059 0.274287 0.207183 0.011782
5.94254 5.02969 5.21728 -0.072171 0.097607 -0.087490
2.55174 3.66190 6.21654 0.123124 -0.033512 0.098734
1.69043 6.01544 5.26083 -0.088935 0.252032 -0.142315
3.24090 2.32632 5.58211 -0.114038 -0.102253 -0.038942
6.10424 3.46190 4.72960 0.019785 0.041738 0.144332
2.34848 5.25715 6.56558 0.154627 -0.174399 -0.122426
5.77209 6.55567 4.58685 0.132088 -0.079922 -0.047574
3.41076 1.33795 6.68571 0.003497 -0.003853 -0.057387
2.39492 1.80141 4.46960 -0.041997 0.015219 0.131377
6.47407 3.42874 3.29052 -0.009605 -0.014026 -0.079929
7.16045 2.84836 5.57998 -0.061408 -0.025990 0.003425
1.35531 5.36779 7.64473 -0.207399 0.040502 0.096250
3.65292 5.84878 6.99856 -0.073900 -0.079544 -0.142112
5.26888 7.49976 5.62008 -0.004335 -0.084991 0.090136
4.78153 6.51022 3.46445 0.004613 0.016921 -0.026370
7.08804 7.05728 4.08308 -0.072267 -0.060107 -0.024292
2.16243 6.08950 4.41448 0.034034 -0.012607 0.192801
-----------------------------------------------------------------------------------
total drift: -0.000573 0.004137 0.018455
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3454791439 eV
energy without entropy= -90.3648486068 energy(sigma->0) = -90.35193563
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.979 0.004 4.218
2 1.237 2.963 0.005 4.204
3 1.233 2.984 0.004 4.221
4 1.242 2.952 0.010 4.204
5 0.670 0.955 0.314 1.939
6 0.671 0.954 0.305 1.929
7 0.674 0.964 0.304 1.941
8 0.687 0.974 0.198 1.860
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.154 0.001 0.000 0.155
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.16 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 139.185
User time (sec): 138.445
System time (sec): 0.740
Elapsed time (sec): 139.321
Maximum memory used (kb): 881712.
Average memory used (kb): N/A
Minor page faults: 151688
Major page faults: 0
Voluntary context switches: 1673