./iterations/neb0_image09_iter294_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 10:13:32
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 0.472 0.211 0.496- 5 1.64 6 1.65
2 0.571 0.449 0.414- 6 1.64 8 1.64
3 0.323 0.353 0.670- 7 1.64 5 1.65
4 0.373 0.584 0.538- 7 1.64 8 1.65
5 0.334 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.293 0.448- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.300 0.516 0.669- 13 1.49 14 1.49 3 1.64 4 1.64
8 0.513 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.101 0.678- 5 1.48
10 0.219 0.207 0.488- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.708 0.288 0.558- 6 1.49
13 0.155 0.546 0.660- 7 1.49
14 0.361 0.570 0.794- 7 1.49
15 0.313 0.919 0.439- 18 0.75
16 0.480 0.668 0.326- 8 1.48
17 0.614 0.670 0.534- 8 1.49
18 0.275 0.859 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)
0.472351200 0.210552670 0.495527730
0.571210090 0.448706460 0.413755740
0.322931090 0.353303530 0.670027220
0.372730590 0.583842420 0.538422150
0.333514050 0.214269380 0.582562150
0.606956480 0.292510590 0.447831700
0.300454410 0.515653230 0.669202840
0.512631290 0.597107210 0.452012260
0.334006440 0.100826750 0.678336410
0.219302490 0.206708810 0.487528780
0.657783440 0.229047400 0.323645920
0.707531760 0.288252010 0.557814540
0.155243370 0.546342400 0.660345620
0.361427660 0.569536700 0.793730670
0.312599250 0.919269690 0.438979010
0.480429250 0.668001190 0.325728610
0.613896220 0.669899990 0.533681140
0.275087180 0.858687440 0.461925180
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)
0.47235120 0.21055267 0.49552773
0.57121009 0.44870646 0.41375574
0.32293109 0.35330353 0.67002722
0.37273059 0.58384242 0.53842215
0.33351405 0.21426938 0.58256215
0.60695648 0.29251059 0.44783170
0.30045441 0.51565323 0.66920284
0.51263129 0.59710721 0.45201226
0.33400644 0.10082675 0.67833641
0.21930249 0.20670881 0.48752878
0.65778344 0.22904740 0.32364592
0.70753176 0.28825201 0.55781454
0.15524337 0.54634240 0.66034562
0.36142766 0.56953670 0.79373067
0.31259925 0.91926969 0.43897901
0.48042925 0.66800119 0.32572861
0.61389622 0.66989999 0.53368114
0.27508718 0.85868744 0.46192518
position of ions in cartesian coordinates (Angst):
4.72351200 2.10552670 4.95527730
5.71210090 4.48706460 4.13755740
3.22931090 3.53303530 6.70027220
3.72730590 5.83842420 5.38422150
3.33514050 2.14269380 5.82562150
6.06956480 2.92510590 4.47831700
3.00454410 5.15653230 6.69202840
5.12631290 5.97107210 4.52012260
3.34006440 1.00826750 6.78336410
2.19302490 2.06708810 4.87528780
6.57783440 2.29047400 3.23645920
7.07531760 2.88252010 5.57814540
1.55243370 5.46342400 6.60345620
3.61427660 5.69536700 7.93730670
3.12599250 9.19269690 4.38979010
4.80429250 6.68001190 3.25728610
6.13896220 6.69899990 5.33681140
2.75087180 8.58687440 4.61925180
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4064 (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) : 0.3742359E+03 (-0.1428273E+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 = 1070.83002082
-Hartree energ DENC = -2861.83251846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05973866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02008745
eigenvalues EBANDS = -267.56628365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23586281 eV
energy without entropy = 374.21577536 energy(sigma->0) = 374.22916699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3700538E+03 (-0.3567632E+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 = 1070.83002082
-Hartree energ DENC = -2861.83251846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05973866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00323085
eigenvalues EBANDS = -637.60318002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.18210984 eV
energy without entropy = 4.17887899 energy(sigma->0) = 4.18103289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1008244E+03 (-0.1004954E+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 = 1070.83002082
-Hartree energ DENC = -2861.83251846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05973866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01502197
eigenvalues EBANDS = -738.43932365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64224267 eV
energy without entropy = -96.65726464 energy(sigma->0) = -96.64724999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4660594E+01 (-0.4648336E+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 = 1070.83002082
-Hartree energ DENC = -2861.83251846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05973866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01721065
eigenvalues EBANDS = -743.10210644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30283678 eV
energy without entropy = -101.32004743 energy(sigma->0) = -101.30857366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9147229E-01 (-0.9142962E-01)
number of electron 50.0000004 magnetization
augmentation part 2.7057520 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 = 1070.83002082
-Hartree energ DENC = -2861.83251846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05973866
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01688065
eigenvalues EBANDS = -743.19324873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.39430907 eV
energy without entropy = -101.41118972 energy(sigma->0) = -101.39993595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8708585E+01 (-0.3102705E+01)
number of electron 50.0000004 magnetization
augmentation part 2.1374544 magnetization
Broyden mixing:
rms(total) = 0.11917E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -2964.13617583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91512095
PAW double counting = 3161.54344120 -3099.94465180
entropy T*S EENTRO = 0.01791726
eigenvalues EBANDS = -637.54654794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68572413 eV
energy without entropy = -92.70364140 energy(sigma->0) = -92.69169655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8738158E+00 (-0.1728584E+00)
number of electron 50.0000004 magnetization
augmentation part 2.0508194 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00
rms(prec ) = 0.58309E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1151 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -2990.71136202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11267930
PAW double counting = 4886.23813016 -4824.76982426
entropy T*S EENTRO = 0.01567752
eigenvalues EBANDS = -612.16238106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81190835 eV
energy without entropy = -91.82758587 energy(sigma->0) = -91.81713419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3764057E+00 (-0.5414223E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0692009 magnetization
Broyden mixing:
rms(total) = 0.16261E+00 rms(broyden)= 0.16260E+00
rms(prec ) = 0.22148E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1935 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3006.31299144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41863607
PAW double counting = 5657.95283311 -5596.49831076
entropy T*S EENTRO = 0.01424525
eigenvalues EBANDS = -597.47508687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43550263 eV
energy without entropy = -91.44974788 energy(sigma->0) = -91.44025105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8155368E-01 (-0.1320124E-01)
number of electron 50.0000004 magnetization
augmentation part 2.0717962 magnetization
Broyden mixing:
rms(total) = 0.42184E-01 rms(broyden)= 0.42164E-01
rms(prec ) = 0.85007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5818
2.4422 1.0991 1.0991 1.6869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3022.01766317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42239279
PAW double counting = 5958.52702377 -5897.12540920
entropy T*S EENTRO = 0.01424655
eigenvalues EBANDS = -582.63971170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35394895 eV
energy without entropy = -91.36819550 energy(sigma->0) = -91.35869780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8252875E-02 (-0.4620966E-02)
number of electron 50.0000003 magnetization
augmentation part 2.0607363 magnetization
Broyden mixing:
rms(total) = 0.30736E-01 rms(broyden)= 0.30724E-01
rms(prec ) = 0.53286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6511
2.4881 2.4881 0.9502 1.1647 1.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3031.99845080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81592667
PAW double counting = 5972.00339336 -5910.61756312
entropy T*S EENTRO = 0.01462726
eigenvalues EBANDS = -573.02880145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34569607 eV
energy without entropy = -91.36032333 energy(sigma->0) = -91.35057182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4747296E-02 (-0.1430060E-02)
number of electron 50.0000004 magnetization
augmentation part 2.0687920 magnetization
Broyden mixing:
rms(total) = 0.14886E-01 rms(broyden)= 0.14877E-01
rms(prec ) = 0.30002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6712
2.8355 1.9751 1.9751 0.9395 1.1509 1.1509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3033.01571627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71200599
PAW double counting = 5889.80270837 -5828.36737186
entropy T*S EENTRO = 0.01453207
eigenvalues EBANDS = -571.96177370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35044337 eV
energy without entropy = -91.36497544 energy(sigma->0) = -91.35528739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2912973E-02 (-0.2921294E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0690485 magnetization
Broyden mixing:
rms(total) = 0.11705E-01 rms(broyden)= 0.11705E-01
rms(prec ) = 0.19575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8246
3.8068 2.5519 2.0929 1.1627 1.1627 0.9429 1.0526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3036.08164868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81520186
PAW double counting = 5908.27420554 -5846.83694401
entropy T*S EENTRO = 0.01452369
eigenvalues EBANDS = -569.00386676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35335634 eV
energy without entropy = -91.36788003 energy(sigma->0) = -91.35819757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3901321E-02 (-0.2760693E-03)
number of electron 50.0000003 magnetization
augmentation part 2.0649480 magnetization
Broyden mixing:
rms(total) = 0.55571E-02 rms(broyden)= 0.55509E-02
rms(prec ) = 0.93261E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9221
4.7751 2.5817 2.2096 1.5866 1.1403 1.1403 0.9715 0.9715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3037.98996080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84648734
PAW double counting = 5914.82278289 -5853.39040175
entropy T*S EENTRO = 0.01459229
eigenvalues EBANDS = -567.12592965
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35725766 eV
energy without entropy = -91.37184994 energy(sigma->0) = -91.36212175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3138659E-02 (-0.5943529E-04)
number of electron 50.0000004 magnetization
augmentation part 2.0660168 magnetization
Broyden mixing:
rms(total) = 0.26195E-02 rms(broyden)= 0.26184E-02
rms(prec ) = 0.45892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
5.8919 2.7609 2.3848 1.7325 0.9409 1.0963 1.0963 1.1279 1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3038.24842539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83618382
PAW double counting = 5914.88529183 -5853.45053187
entropy T*S EENTRO = 0.01457875
eigenvalues EBANDS = -566.86266548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36039632 eV
energy without entropy = -91.37497507 energy(sigma->0) = -91.36525590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1785607E-02 (-0.1643115E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0660008 magnetization
Broyden mixing:
rms(total) = 0.16779E-02 rms(broyden)= 0.16778E-02
rms(prec ) = 0.27745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0661
6.5331 2.9196 2.3782 2.1954 1.1389 1.1389 1.2654 0.9468 1.0722 1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3038.42309216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83804031
PAW double counting = 5913.97455845 -5852.54126582
entropy T*S EENTRO = 0.01457627
eigenvalues EBANDS = -566.69017099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36218193 eV
energy without entropy = -91.37675819 energy(sigma->0) = -91.36704068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9653078E-03 (-0.1503796E-04)
number of electron 50.0000003 magnetization
augmentation part 2.0666798 magnetization
Broyden mixing:
rms(total) = 0.15645E-02 rms(broyden)= 0.15636E-02
rms(prec ) = 0.20841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
6.9212 3.3023 2.5376 2.0365 1.3037 0.9404 0.9404 1.1645 1.1645 1.1251
1.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3038.28322065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82720665
PAW double counting = 5909.25992204 -5847.82452818
entropy T*S EENTRO = 0.01456568
eigenvalues EBANDS = -566.82226480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36314723 eV
energy without entropy = -91.37771291 energy(sigma->0) = -91.36800246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1974182E-03 (-0.1496603E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0665873 magnetization
Broyden mixing:
rms(total) = 0.10161E-02 rms(broyden)= 0.10160E-02
rms(prec ) = 0.13494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1554
7.4186 3.9682 2.6957 2.3917 1.8406 1.2046 1.2046 1.1168 1.1168 0.9339
0.9869 0.9869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3038.31333834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82929205
PAW double counting = 5911.18926104 -5849.75443322
entropy T*S EENTRO = 0.01457081
eigenvalues EBANDS = -566.79386901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36334465 eV
energy without entropy = -91.37791546 energy(sigma->0) = -91.36820159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2218690E-03 (-0.5180084E-05)
number of electron 50.0000003 magnetization
augmentation part 2.0662434 magnetization
Broyden mixing:
rms(total) = 0.63935E-03 rms(broyden)= 0.63869E-03
rms(prec ) = 0.83904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0528
7.4999 4.2138 2.6252 2.4556 1.8219 1.1338 1.1338 0.9627 0.9627 1.0343
1.0343 0.9040 0.9040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3038.30190880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82956138
PAW double counting = 5911.82066086 -5850.38609831
entropy T*S EENTRO = 0.01457669
eigenvalues EBANDS = -566.80553037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36356652 eV
energy without entropy = -91.37814321 energy(sigma->0) = -91.36842542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7353052E-05 (-0.2434053E-06)
number of electron 50.0000003 magnetization
augmentation part 2.0662434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1070.83002082
-Hartree energ DENC = -3038.29545857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82908067
PAW double counting = 5911.55402062 -5850.11940558
entropy T*S EENTRO = 0.01457365
eigenvalues EBANDS = -566.81155669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36357387 eV
energy without entropy = -91.37814752 energy(sigma->0) = -91.36843176
--------------------------------------------------------------------------------------------------------
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 -79.6954 2 -79.7457 3 -79.7258 4 -79.7081 5 -93.1334
6 -93.1604 7 -93.1320 8 -93.1713 9 -39.6743 10 -39.6520
11 -39.6963 12 -39.6461 13 -39.6825 14 -39.6615 15 -40.4185
16 -39.7041 17 -39.6778 18 -40.4183
E-fermi : -5.7050 XC(G=0): -2.5955 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3230 2.00000
2 -23.8079 2.00000
3 -23.7829 2.00000
4 -23.2443 2.00000
5 -14.3258 2.00000
6 -13.1224 2.00000
7 -13.0412 2.00000
8 -11.0927 2.00000
9 -10.2668 2.00000
10 -9.6327 2.00000
11 -9.3196 2.00000
12 -9.2040 2.00000
13 -9.1232 2.00000
14 -9.0833 2.00000
15 -8.7768 2.00000
16 -8.5677 2.00000
17 -8.1751 2.00000
18 -7.6462 2.00000
19 -7.5535 2.00000
20 -7.1937 2.00000
21 -7.0330 2.00000
22 -6.8496 2.00000
23 -6.1984 2.00268
24 -6.1607 2.00587
25 -5.8667 1.98457
26 0.1631 0.00000
27 0.3970 0.00000
28 0.5343 0.00000
29 0.5766 0.00000
30 0.7646 0.00000
31 1.3109 0.00000
32 1.4243 0.00000
33 1.4943 0.00000
34 1.5925 0.00000
35 1.7912 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3236 2.00000
2 -23.8083 2.00000
3 -23.7833 2.00000
4 -23.2449 2.00000
5 -14.3261 2.00000
6 -13.1226 2.00000
7 -13.0417 2.00000
8 -11.0932 2.00000
9 -10.2652 2.00000
10 -9.6349 2.00000
11 -9.3192 2.00000
12 -9.2054 2.00000
13 -9.1238 2.00000
14 -9.0837 2.00000
15 -8.7770 2.00000
16 -8.5681 2.00000
17 -8.1758 2.00000
18 -7.6466 2.00000
19 -7.5547 2.00000
20 -7.1951 2.00000
21 -7.0335 2.00000
22 -6.8505 2.00000
23 -6.1965 2.00279
24 -6.1604 2.00591
25 -5.8737 2.00087
26 0.2978 0.00000
27 0.3492 0.00000
28 0.5482 0.00000
29 0.7028 0.00000
30 0.7543 0.00000
31 0.9466 0.00000
32 1.4177 0.00000
33 1.5795 0.00000
34 1.6794 0.00000
35 1.7168 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3235 2.00000
2 -23.8084 2.00000
3 -23.7834 2.00000
4 -23.2447 2.00000
5 -14.3256 2.00000
6 -13.1229 2.00000
7 -13.0428 2.00000
8 -11.0920 2.00000
9 -10.2435 2.00000
10 -9.6110 2.00000
11 -9.4390 2.00000
12 -9.2496 2.00000
13 -9.1664 2.00000
14 -8.9455 2.00000
15 -8.7227 2.00000
16 -8.5685 2.00000
17 -8.1978 2.00000
18 -7.6488 2.00000
19 -7.5539 2.00000
20 -7.1957 2.00000
21 -7.0325 2.00000
22 -6.8643 2.00000
23 -6.1976 2.00272
24 -6.1619 2.00574
25 -5.8645 1.97895
26 0.2585 0.00000
27 0.4462 0.00000
28 0.4862 0.00000
29 0.6638 0.00000
30 0.9466 0.00000
31 1.0791 0.00000
32 1.3294 0.00000
33 1.5363 0.00000
34 1.6200 0.00000
35 1.7199 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3235 2.00000
2 -23.8083 2.00000
3 -23.7833 2.00000
4 -23.2448 2.00000
5 -14.3260 2.00000
6 -13.1226 2.00000
7 -13.0415 2.00000
8 -11.0932 2.00000
9 -10.2668 2.00000
10 -9.6333 2.00000
11 -9.3200 2.00000
12 -9.2045 2.00000
13 -9.1238 2.00000
14 -9.0843 2.00000
15 -8.7773 2.00000
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band No. band energies occupation
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k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3235 2.00000
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23 -6.1973 2.00274
24 -6.1626 2.00566
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band No. band energies occupation
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band No. band energies occupation
1 -24.3232 2.00000
2 -23.8077 2.00000
3 -23.7829 2.00000
4 -23.2445 2.00000
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--------------------------------------------------------------------------------------------------------
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
13.681 -16.764 -0.040 -0.020 0.003 0.051 0.025 -0.004
-16.764 20.570 0.051 0.025 -0.004 -0.065 -0.031 0.005
-0.040 0.051 -10.247 0.011 -0.035 12.658 -0.015 0.047
-0.020 0.025 0.011 -10.253 0.064 -0.015 12.665 -0.086
0.003 -0.004 -0.035 0.064 -10.349 0.047 -0.086 12.794
0.051 -0.065 12.658 -0.015 0.047 -15.555 0.020 -0.063
0.025 -0.031 -0.015 12.665 -0.086 0.020 -15.564 0.115
-0.004 0.005 0.047 -0.086 12.794 -0.063 0.115 -15.737
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.141 0.068 -0.013 0.057 0.027 -0.005
0.576 0.140 0.131 0.063 -0.009 0.026 0.012 -0.002
0.141 0.131 2.260 -0.026 0.069 0.276 -0.016 0.048
0.068 0.063 -0.026 2.295 -0.123 -0.016 0.288 -0.087
-0.013 -0.009 0.069 -0.123 2.470 0.048 -0.087 0.416
0.057 0.026 0.276 -0.016 0.048 0.038 -0.005 0.014
0.027 0.012 -0.016 0.288 -0.087 -0.005 0.042 -0.024
-0.005 -0.002 0.048 -0.087 0.416 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 149.18506 1272.42820 -350.78530 -48.86344 -37.10655 -719.81312
Hartree 841.97850 1706.66377 489.66242 -39.86544 -24.46927 -465.85186
E(xc) -204.57600 -203.92807 -204.92999 0.05022 -0.05962 -0.63302
Local -1569.48169 -3533.91439 -731.35537 90.66214 59.01756 1161.17750
n-local 14.76960 13.58252 15.44628 -0.39632 0.07554 0.85872
augment 7.63682 6.96761 8.05947 0.01290 0.05303 0.77350
Kinetic 749.85415 728.05923 763.36740 -1.70005 2.44533 23.36153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1005181 -2.6080795 -3.0020417 -0.0999840 -0.0439807 -0.1267395
in kB -4.9675798 -4.1786058 -4.8098032 -0.1601921 -0.0704648 -0.2030592
external PRESSURE = -4.6519963 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.185E+03 0.580E+02 0.365E+02 -.202E+03 -.659E+02 -.106E+01 0.165E+02 0.792E+01 -.459E-03 -.180E-02 -.747E-03
-.134E+03 -.437E+02 0.146E+03 0.138E+03 0.453E+02 -.161E+03 -.435E+01 -.155E+01 0.146E+02 -.478E-03 -.165E-03 -.436E-03
0.856E+02 0.535E+02 -.182E+03 -.831E+02 -.586E+02 0.199E+03 -.246E+01 0.498E+01 -.173E+02 0.623E-03 -.112E-03 0.694E-03
0.930E+02 -.161E+03 0.248E+02 -.106E+03 0.171E+03 -.340E+02 0.131E+02 -.107E+02 0.901E+01 -.120E-02 0.126E-02 -.266E-03
0.115E+03 0.138E+03 -.230E+02 -.117E+03 -.140E+03 0.229E+02 0.242E+01 0.243E+01 0.252E+00 0.134E-02 -.862E-03 -.937E-03
-.165E+03 0.822E+02 0.428E+02 0.169E+03 -.835E+02 -.428E+02 -.339E+01 0.117E+01 0.109E+00 -.106E-02 -.194E-02 0.534E-03
0.106E+03 -.915E+02 -.133E+03 -.107E+03 0.932E+02 0.135E+03 0.145E+01 -.161E+01 -.220E+01 0.269E-03 0.125E-02 -.348E-03
-.782E+02 -.153E+03 0.633E+02 0.798E+02 0.156E+03 -.640E+02 -.166E+01 -.306E+01 0.780E+00 -.128E-02 0.133E-02 0.740E-03
0.935E+01 0.398E+02 -.330E+02 -.933E+01 -.423E+02 0.350E+02 -.120E-01 0.246E+01 -.207E+01 0.209E-04 -.325E-03 0.731E-04
0.451E+02 0.159E+02 0.266E+02 -.475E+02 -.161E+02 -.286E+02 0.243E+01 0.168E+00 0.203E+01 -.549E-04 -.108E-03 -.140E-03
-.284E+02 0.247E+02 0.409E+02 0.295E+02 -.260E+02 -.436E+02 -.110E+01 0.137E+01 0.270E+01 0.792E-04 -.270E-03 -.318E-03
-.452E+02 0.103E+02 -.278E+02 0.473E+02 -.104E+02 0.301E+02 -.212E+01 0.958E-01 -.232E+01 0.941E-04 -.292E-04 0.267E-03
0.505E+02 -.167E+02 -.101E+02 -.536E+02 0.174E+02 0.986E+01 0.311E+01 -.659E+00 0.191E+00 -.169E-03 0.133E-03 0.153E-03
-.731E+01 -.234E+02 -.490E+02 0.860E+01 0.245E+02 0.517E+02 -.130E+01 -.115E+01 -.267E+01 0.669E-04 0.240E-03 0.180E-03
-.296E+00 -.134E+02 0.154E+02 0.288E+01 0.176E+02 -.170E+02 -.255E+01 -.409E+01 0.157E+01 0.293E-03 0.152E-03 0.264E-04
0.161E+01 -.306E+02 0.443E+02 -.230E+01 0.322E+02 -.471E+02 0.710E+00 -.154E+01 0.275E+01 -.537E-04 0.292E-03 -.209E-03
-.384E+02 -.334E+02 -.180E+02 0.406E+02 0.349E+02 0.197E+02 -.214E+01 -.154E+01 -.173E+01 -.627E-04 0.200E-03 0.166E-03
0.228E+02 0.910E+01 0.987E+00 -.254E+02 -.133E+02 0.595E+00 0.255E+01 0.413E+01 -.155E+01 0.135E-03 -.146E-03 0.165E-03
-----------------------------------------------------------------------------------------------
-.364E+01 -.737E+01 -.120E+02 0.178E-13 0.746E-13 -.350E-13 0.362E+01 0.737E+01 0.121E+02 -.191E-02 -.913E-03 -.402E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72351 2.10553 4.95528 0.170419 0.024231 -0.083132
5.71210 4.48706 4.13756 0.010329 0.090264 -0.045993
3.22931 3.53304 6.70027 0.007429 -0.154716 0.017388
3.72731 5.83842 5.38422 0.120673 0.046258 -0.121236
3.33514 2.14269 5.82562 -0.067770 0.060122 0.080728
6.06956 2.92511 4.47832 -0.064337 -0.087649 0.060119
3.00454 5.15653 6.69203 -0.030540 0.088302 0.036514
5.12631 5.97107 4.52012 -0.113472 -0.037605 0.093329
3.34006 1.00827 6.78336 0.006637 0.004342 0.002986
2.19302 2.06709 4.87529 -0.031468 -0.015930 -0.011106
6.57783 2.29047 3.23646 -0.011532 -0.011997 0.005680
7.07532 2.88252 5.57815 -0.001072 0.002095 -0.013731
1.55243 5.46342 6.60346 -0.001069 0.000797 -0.004780
3.61428 5.69537 7.93731 -0.007887 -0.005458 0.012175
3.12599 9.19270 4.38979 0.042839 0.077508 -0.046177
4.80429 6.68001 3.25729 0.015293 0.000922 0.002452
6.13896 6.69900 5.33681 -0.003197 -0.008258 -0.014030
2.75087 8.58687 4.61925 -0.041274 -0.073228 0.028813
-----------------------------------------------------------------------------------
total drift: -0.017894 -0.000975 0.014337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3635738737 eV
energy without entropy= -91.3781475195 energy(sigma->0) = -91.36843176
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.220
3 1.236 2.976 0.005 4.217
4 1.236 2.972 0.005 4.213
5 0.673 0.957 0.307 1.937
6 0.671 0.955 0.307 1.933
7 0.673 0.959 0.309 1.941
8 0.672 0.953 0.304 1.929
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 26.15
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): 142.842
User time (sec): 142.162
System time (sec): 0.680
Elapsed time (sec): 143.002
Maximum memory used (kb): 887088.
Average memory used (kb): N/A
Minor page faults: 141217
Major page faults: 0
Voluntary context switches: 2259