./iterations/neb0_image08_iter254_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 08:21:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.473 0.222 0.494- 5 1.64 6 1.64
2 0.590 0.455 0.425- 6 1.64 8 1.64
3 0.315 0.351 0.672- 7 1.64 5 1.64
4 0.369 0.572 0.527- 8 1.65 7 1.65
5 0.332 0.217 0.577- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.614 0.295 0.453- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.514 0.665- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.510 0.596 0.446- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.334 0.099 0.667- 5 1.48
10 0.221 0.211 0.478- 5 1.49
11 0.663 0.232 0.328- 6 1.48
12 0.711 0.280 0.565- 6 1.49
13 0.156 0.553 0.658- 7 1.48
14 0.367 0.570 0.785- 7 1.49
15 0.312 0.916 0.475- 18 0.76
16 0.473 0.652 0.313- 8 1.49
17 0.597 0.688 0.525- 8 1.49
18 0.274 0.851 0.478- 15 0.76
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)
0.472720820 0.221928730 0.493882640
0.590139810 0.454552960 0.424667680
0.315150020 0.350815070 0.671839760
0.368872560 0.571998390 0.527417220
0.331860370 0.217432120 0.577216310
0.613782500 0.294878760 0.452958170
0.299466940 0.514264410 0.665099250
0.509820770 0.596019330 0.445963230
0.333514750 0.099041030 0.666515010
0.220822140 0.210666690 0.478265870
0.663273650 0.231904960 0.328024430
0.711007050 0.279854710 0.564720420
0.156287120 0.552636350 0.658196070
0.367298930 0.569838780 0.785225710
0.312310580 0.915887600 0.475321290
0.472736560 0.652072350 0.313322840
0.596833580 0.687992690 0.524834690
0.274188080 0.850732950 0.477587120
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)
0.47272082 0.22192873 0.49388264
0.59013981 0.45455296 0.42466768
0.31515002 0.35081507 0.67183976
0.36887256 0.57199839 0.52741722
0.33186037 0.21743212 0.57721631
0.61378250 0.29487876 0.45295817
0.29946694 0.51426441 0.66509925
0.50982077 0.59601933 0.44596323
0.33351475 0.09904103 0.66651501
0.22082214 0.21066669 0.47826587
0.66327365 0.23190496 0.32802443
0.71100705 0.27985471 0.56472042
0.15628712 0.55263635 0.65819607
0.36729893 0.56983878 0.78522571
0.31231058 0.91588760 0.47532129
0.47273656 0.65207235 0.31332284
0.59683358 0.68799269 0.52483469
0.27418808 0.85073295 0.47758712
position of ions in cartesian coordinates (Angst):
4.72720820 2.21928730 4.93882640
5.90139810 4.54552960 4.24667680
3.15150020 3.50815070 6.71839760
3.68872560 5.71998390 5.27417220
3.31860370 2.17432120 5.77216310
6.13782500 2.94878760 4.52958170
2.99466940 5.14264410 6.65099250
5.09820770 5.96019330 4.45963230
3.33514750 0.99041030 6.66515010
2.20822140 2.10666690 4.78265870
6.63273650 2.31904960 3.28024430
7.11007050 2.79854710 5.64720420
1.56287120 5.52636350 6.58196070
3.67298930 5.69838780 7.85225710
3.12310580 9.15887600 4.75321290
4.72736560 6.52072350 3.13322840
5.96833580 6.87992690 5.24834690
2.74188080 8.50732950 4.77587120
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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) : 0.3744149E+03 (-0.1428408E+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 = 1079.97645586
-Hartree energ DENC = -2870.73889728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09544702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00479659
eigenvalues EBANDS = -267.64769008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.41493009 eV
energy without entropy = 374.41013350 energy(sigma->0) = 374.41333123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3704666E+03 (-0.3580901E+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 = 1079.97645586
-Hartree energ DENC = -2870.73889728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09544702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00186293
eigenvalues EBANDS = -638.11135812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.94832839 eV
energy without entropy = 3.94646546 energy(sigma->0) = 3.94770741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1005117E+03 (-0.1001847E+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 = 1079.97645586
-Hartree energ DENC = -2870.73889728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09544702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01390374
eigenvalues EBANDS = -738.63513368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.56340636 eV
energy without entropy = -96.57731010 energy(sigma->0) = -96.56804094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4705155E+01 (-0.4693183E+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 = 1079.97645586
-Hartree energ DENC = -2870.73889728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09544702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01716369
eigenvalues EBANDS = -743.34354853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26856126 eV
energy without entropy = -101.28572495 energy(sigma->0) = -101.27428249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9250697E-01 (-0.9245631E-01)
number of electron 49.9999958 magnetization
augmentation part 2.7051723 magnetization
Broyden mixing:
rms(total) = 0.22762E+01 rms(broyden)= 0.22753E+01
rms(prec ) = 0.27791E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -2870.73889728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09544702
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01685754
eigenvalues EBANDS = -743.43574935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36106823 eV
energy without entropy = -101.37792577 energy(sigma->0) = -101.36668741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8701796E+01 (-0.3099023E+01)
number of electron 49.9999963 magnetization
augmentation part 2.1374395 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11911E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
1.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -2972.97792768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94330138
PAW double counting = 3164.91616972 -3103.31800832
entropy T*S EENTRO = 0.01960982
eigenvalues EBANDS = -637.85402430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65927232 eV
energy without entropy = -92.67888214 energy(sigma->0) = -92.66580893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8664503E+00 (-0.1729142E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0505528 magnetization
Broyden mixing:
rms(total) = 0.47984E+00 rms(broyden)= 0.47977E+00
rms(prec ) = 0.58304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1163 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -2999.64293933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13956085
PAW double counting = 4895.35767816 -4833.89207597
entropy T*S EENTRO = 0.01677860
eigenvalues EBANDS = -612.38343135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79282199 eV
energy without entropy = -91.80960059 energy(sigma->0) = -91.79841486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3741361E+00 (-0.5395576E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0690989 magnetization
Broyden mixing:
rms(total) = 0.16234E+00 rms(broyden)= 0.16232E+00
rms(prec ) = 0.22093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.1935 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3015.20874837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44046534
PAW double counting = 5671.19408188 -5609.74148464
entropy T*S EENTRO = 0.01469158
eigenvalues EBANDS = -597.72929876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41868590 eV
energy without entropy = -91.43337748 energy(sigma->0) = -91.42358310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8070342E-01 (-0.1316286E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0716829 magnetization
Broyden mixing:
rms(total) = 0.41936E-01 rms(broyden)= 0.41915E-01
rms(prec ) = 0.84482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5813
2.4443 1.0993 1.0993 1.6822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3030.87122987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44068514
PAW double counting = 5973.24729386 -5911.84773835
entropy T*S EENTRO = 0.01457499
eigenvalues EBANDS = -582.93317529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33798248 eV
energy without entropy = -91.35255747 energy(sigma->0) = -91.34284081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8292701E-02 (-0.4504746E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0609055 magnetization
Broyden mixing:
rms(total) = 0.30335E-01 rms(broyden)= 0.30323E-01
rms(prec ) = 0.52809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
2.5081 2.5081 0.9524 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3040.81368949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83395581
PAW double counting = 5986.76501169 -5925.38109781
entropy T*S EENTRO = 0.01506913
eigenvalues EBANDS = -573.36054615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32968978 eV
energy without entropy = -91.34475891 energy(sigma->0) = -91.33471282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4880516E-02 (-0.1441650E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0688193 magnetization
Broyden mixing:
rms(total) = 0.15536E-01 rms(broyden)= 0.15527E-01
rms(prec ) = 0.29980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6762
2.8387 1.9937 1.9937 0.9367 1.1473 1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3041.94587653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72982637
PAW double counting = 5900.20960030 -5838.77632611
entropy T*S EENTRO = 0.01506282
eigenvalues EBANDS = -572.17846419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33457029 eV
energy without entropy = -91.34963311 energy(sigma->0) = -91.33959123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2861976E-02 (-0.2760159E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0690047 magnetization
Broyden mixing:
rms(total) = 0.11596E-01 rms(broyden)= 0.11595E-01
rms(prec ) = 0.19467E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8296
3.8105 2.5135 2.1731 1.1679 1.1679 0.9334 1.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3044.88247843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83237684
PAW double counting = 5923.22770361 -5861.79309815
entropy T*S EENTRO = 0.01506538
eigenvalues EBANDS = -569.34860857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33743227 eV
energy without entropy = -91.35249765 energy(sigma->0) = -91.34245406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3803404E-02 (-0.2994671E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0647485 magnetization
Broyden mixing:
rms(total) = 0.59994E-02 rms(broyden)= 0.59928E-02
rms(prec ) = 0.97274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8425
4.2987 2.4282 2.3247 1.3937 0.9685 1.0478 1.1393 1.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3046.89792272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86992054
PAW double counting = 5931.43324104 -5870.00385477
entropy T*S EENTRO = 0.01517784
eigenvalues EBANDS = -567.36940465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34123567 eV
energy without entropy = -91.35641351 energy(sigma->0) = -91.34629495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3034069E-02 (-0.8265829E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0664666 magnetization
Broyden mixing:
rms(total) = 0.23190E-02 rms(broyden)= 0.23164E-02
rms(prec ) = 0.46128E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9955
5.8523 2.7449 2.3472 1.7921 1.1075 1.1075 0.9327 1.0376 1.0376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3046.99899322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85197646
PAW double counting = 5927.86754045 -5866.43433593
entropy T*S EENTRO = 0.01520719
eigenvalues EBANDS = -567.25727174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34426974 eV
energy without entropy = -91.35947693 energy(sigma->0) = -91.34933880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1595362E-02 (-0.1687309E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0663503 magnetization
Broyden mixing:
rms(total) = 0.16394E-02 rms(broyden)= 0.16391E-02
rms(prec ) = 0.29554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9634
6.1693 2.7806 2.1612 2.1612 0.9569 0.9569 1.1497 1.1497 1.0740 1.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3047.19930414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85385875
PAW double counting = 5928.95281947 -5867.52159861
entropy T*S EENTRO = 0.01521219
eigenvalues EBANDS = -567.05845981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34586510 eV
energy without entropy = -91.36107729 energy(sigma->0) = -91.35093583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1007609E-02 (-0.1136010E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0665618 magnetization
Broyden mixing:
rms(total) = 0.96011E-03 rms(broyden)= 0.95931E-03
rms(prec ) = 0.16961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0789
7.0121 3.4389 2.5920 2.0095 1.5550 0.9408 0.9408 1.1374 1.1374 1.0521
1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3047.12796626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84692627
PAW double counting = 5925.99814426 -5864.56563274
entropy T*S EENTRO = 0.01518411
eigenvalues EBANDS = -567.12513540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34687271 eV
energy without entropy = -91.36205682 energy(sigma->0) = -91.35193408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.4440642E-03 (-0.4303830E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0663531 magnetization
Broyden mixing:
rms(total) = 0.94924E-03 rms(broyden)= 0.94902E-03
rms(prec ) = 0.12767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.1552 3.5581 2.5830 2.1196 1.7828 1.1390 1.1390 0.9135 0.9462 0.9462
1.0110 1.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3047.16591138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84946511
PAW double counting = 5927.74297216 -5866.31111051
entropy T*S EENTRO = 0.01518679
eigenvalues EBANDS = -567.08952600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34731678 eV
energy without entropy = -91.36250357 energy(sigma->0) = -91.35237904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1201065E-03 (-0.1053175E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0663263 magnetization
Broyden mixing:
rms(total) = 0.41162E-03 rms(broyden)= 0.41147E-03
rms(prec ) = 0.59784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1396
7.5794 4.3775 2.6041 2.6041 1.8120 1.1405 1.1405 1.3151 1.1667 1.1667
0.9488 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3047.13875869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84816387
PAW double counting = 5926.66217606 -5865.23009140
entropy T*S EENTRO = 0.01519778
eigenvalues EBANDS = -567.11573155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34743688 eV
energy without entropy = -91.36263466 energy(sigma->0) = -91.35250281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1048095E-03 (-0.2136198E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0662936 magnetization
Broyden mixing:
rms(total) = 0.49150E-03 rms(broyden)= 0.49111E-03
rms(prec ) = 0.62813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0610
7.6507 4.4554 2.5777 2.5777 1.8244 1.1441 1.1441 1.4045 1.1552 1.1552
0.9248 0.9248 0.9574 0.9574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3047.12041848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84749895
PAW double counting = 5926.33792921 -5864.90584582
entropy T*S EENTRO = 0.01520461
eigenvalues EBANDS = -567.13351722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34754169 eV
energy without entropy = -91.36274630 energy(sigma->0) = -91.35260990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.7357073E-05 (-0.1597895E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0662936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.97645586
-Hartree energ DENC = -3047.12962893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84803686
PAW double counting = 5926.74191367 -5865.30994351
entropy T*S EENTRO = 0.01519855
eigenvalues EBANDS = -567.12473274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34754905 eV
energy without entropy = -91.36274760 energy(sigma->0) = -91.35261523
--------------------------------------------------------------------------------------------------------
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 -79.7132 2 -79.7293 3 -79.7263 4 -79.7174 5 -93.1277
6 -93.1515 7 -93.1598 8 -93.1595 9 -39.6767 10 -39.6488
11 -39.6825 12 -39.6524 13 -39.7208 14 -39.7246 15 -40.4153
16 -39.6824 17 -39.6553 18 -40.4125
E-fermi : -5.7107 XC(G=0): -2.5940 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3373 2.00000
2 -23.8155 2.00000
3 -23.7901 2.00000
4 -23.2489 2.00000
5 -14.3295 2.00000
6 -13.0982 2.00000
7 -13.0848 2.00000
8 -11.1071 2.00000
9 -10.2708 2.00000
10 -9.6054 2.00000
11 -9.3118 2.00000
12 -9.2235 2.00000
13 -9.1619 2.00000
14 -9.0681 2.00000
15 -8.7601 2.00000
16 -8.6339 2.00000
17 -8.1811 2.00000
18 -7.5862 2.00000
19 -7.5540 2.00000
20 -7.2473 2.00000
21 -7.0599 2.00000
22 -6.8556 2.00000
23 -6.1852 2.00402
24 -6.1586 2.00684
25 -5.8729 1.98548
26 0.1663 0.00000
27 0.3889 0.00000
28 0.5521 0.00000
29 0.5602 0.00000
30 0.7361 0.00000
31 1.3130 0.00000
32 1.3758 0.00000
33 1.5256 0.00000
34 1.5642 0.00000
35 1.7354 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3377 2.00000
2 -23.8160 2.00000
3 -23.7906 2.00000
4 -23.2494 2.00000
5 -14.3297 2.00000
6 -13.0986 2.00000
7 -13.0850 2.00000
8 -11.1076 2.00000
9 -10.2691 2.00000
10 -9.6072 2.00000
11 -9.3114 2.00000
12 -9.2252 2.00000
13 -9.1623 2.00000
14 -9.0685 2.00000
15 -8.7601 2.00000
16 -8.6346 2.00000
17 -8.1819 2.00000
18 -7.5876 2.00000
19 -7.5546 2.00000
20 -7.2478 2.00000
21 -7.0604 2.00000
22 -6.8566 2.00000
23 -6.1853 2.00401
24 -6.1582 2.00690
25 -5.8783 1.99818
26 0.3013 0.00000
27 0.3518 0.00000
28 0.5030 0.00000
29 0.7201 0.00000
30 0.7465 0.00000
31 0.9850 0.00000
32 1.3778 0.00000
33 1.5549 0.00000
34 1.6539 0.00000
35 1.7224 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3379 2.00000
2 -23.8159 2.00000
3 -23.7905 2.00000
4 -23.2494 2.00000
5 -14.3292 2.00000
6 -13.1000 2.00000
7 -13.0852 2.00000
8 -11.1067 2.00000
9 -10.2350 2.00000
10 -9.5996 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.685 -16.769 -0.033 -0.021 0.000 0.041 0.026 -0.000
-16.769 20.576 0.042 0.027 -0.000 -0.052 -0.034 0.000
-0.033 0.042 -10.245 0.010 -0.037 12.655 -0.014 0.050
-0.021 0.027 0.010 -10.251 0.061 -0.014 12.663 -0.081
0.000 -0.000 -0.037 0.061 -10.360 0.050 -0.081 12.808
0.041 -0.052 12.655 -0.014 0.050 -15.551 0.018 -0.067
0.026 -0.034 -0.014 12.663 -0.081 0.018 -15.561 0.109
-0.000 0.000 0.050 -0.081 12.808 -0.067 0.109 -15.757
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.116 0.072 -0.002 0.047 0.029 -0.001
0.581 0.141 0.106 0.068 -0.001 0.021 0.013 -0.000
0.116 0.106 2.257 -0.026 0.074 0.271 -0.015 0.051
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-0.002 -0.001 0.074 -0.119 2.495 0.051 -0.083 0.430
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0.029 0.013 -0.015 0.284 -0.083 -0.005 0.041 -0.023
-0.001 -0.000 0.051 -0.082 0.430 0.014 -0.023 0.082
------------------------ 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 266.43631 1214.44924 -400.91116 -46.34210 -59.43840 -703.01221
Hartree 932.50587 1665.77559 448.85833 -38.14234 -41.31860 -457.64508
E(xc) -204.53142 -203.98659 -204.97195 0.07540 -0.04403 -0.59722
Local -1774.66787 -3436.87325 -641.31544 87.02940 98.98729 1137.62935
n-local 14.71904 13.84904 15.53832 -0.74583 0.15523 1.01500
augment 7.55573 7.02624 8.06099 0.03470 0.04441 0.72002
Kinetic 747.67004 729.64812 764.21837 -1.83333 1.64439 21.49060
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7792508 -2.5785525 -2.9894908 0.0758954 0.0302994 -0.3995361
in kB -4.4528527 -4.1312983 -4.7896943 0.1215979 0.0485451 -0.6401277
external PRESSURE = -4.4579484 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.179E+03 0.640E+02 0.314E+02 -.192E+03 -.726E+02 0.225E-01 0.133E+02 0.853E+01 -.309E-03 -.101E-02 -.183E-03
-.166E+03 -.536E+02 0.117E+03 0.177E+03 0.572E+02 -.127E+03 -.110E+02 -.352E+01 0.982E+01 -.190E-03 0.507E-04 -.151E-03
0.956E+02 0.577E+02 -.190E+03 -.954E+02 -.637E+02 0.210E+03 -.176E+00 0.601E+01 -.197E+02 0.279E-03 -.374E-03 0.138E-02
0.103E+03 -.147E+03 0.426E+02 -.117E+03 0.154E+03 -.537E+02 0.142E+02 -.663E+01 0.112E+02 -.240E-03 0.393E-03 0.359E-03
0.113E+03 0.141E+03 -.137E+02 -.115E+03 -.144E+03 0.135E+02 0.230E+01 0.244E+01 0.240E+00 0.398E-03 0.467E-03 0.530E-03
-.165E+03 0.887E+02 0.389E+02 0.168E+03 -.904E+02 -.390E+02 -.306E+01 0.162E+01 0.817E-01 -.414E-03 -.142E-02 0.279E-03
0.100E+03 -.981E+02 -.133E+03 -.102E+03 0.100E+03 0.135E+03 0.137E+01 -.187E+01 -.213E+01 -.953E-05 -.844E-03 0.679E-03
-.662E+02 -.156E+03 0.735E+02 0.670E+02 0.159E+03 -.742E+02 -.841E+00 -.313E+01 0.738E+00 -.395E-03 0.124E-02 0.201E-04
0.895E+01 0.410E+02 -.309E+02 -.892E+01 -.436E+02 0.329E+02 -.385E-01 0.257E+01 -.194E+01 -.223E-05 -.133E-03 0.104E-03
0.439E+02 0.163E+02 0.287E+02 -.463E+02 -.164E+02 -.308E+02 0.235E+01 0.153E+00 0.211E+01 -.554E-04 -.339E-04 -.226E-04
-.280E+02 0.252E+02 0.410E+02 0.291E+02 -.265E+02 -.437E+02 -.107E+01 0.136E+01 0.271E+01 0.581E-04 -.196E-03 -.223E-03
-.435E+02 0.134E+02 -.290E+02 0.456E+02 -.137E+02 0.313E+02 -.207E+01 0.321E+00 -.237E+01 0.879E-04 -.576E-04 0.196E-03
0.496E+02 -.189E+02 -.108E+02 -.528E+02 0.197E+02 0.107E+02 0.309E+01 -.841E+00 0.165E+00 -.921E-04 0.112E-04 0.158E-03
-.941E+01 -.245E+02 -.484E+02 0.109E+02 0.257E+02 0.510E+02 -.145E+01 -.118E+01 -.258E+01 0.377E-04 0.635E-04 0.153E-03
-.704E+00 -.143E+02 0.695E+01 0.315E+01 0.185E+02 -.711E+01 -.251E+01 -.428E+01 0.155E+00 0.157E-03 0.469E-04 0.550E-04
0.406E+01 -.277E+02 0.469E+02 -.480E+01 0.289E+02 -.498E+02 0.818E+00 -.121E+01 0.285E+01 -.141E-04 0.194E-03 -.185E-03
-.337E+02 -.379E+02 -.163E+02 0.356E+02 0.398E+02 0.180E+02 -.184E+01 -.194E+01 -.167E+01 -.554E-04 0.203E-03 0.833E-04
0.226E+02 0.849E+01 0.516E+01 -.251E+02 -.127E+02 -.503E+01 0.253E+01 0.431E+01 -.148E+00 0.111E-03 -.237E-04 0.658E-04
-----------------------------------------------------------------------------------------------
-.272E+01 -.753E+01 -.806E+01 0.426E-13 -.144E-12 0.160E-13 0.270E+01 0.750E+01 0.806E+01 -.648E-03 -.143E-02 0.330E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72721 2.21929 4.93883 0.084475 -0.061175 -0.058276
5.90140 4.54553 4.24668 0.017273 0.097912 -0.048438
3.15150 3.50815 6.71840 -0.049461 0.004465 0.048073
3.68873 5.71998 5.27417 0.022257 0.003131 0.070012
3.31860 2.17432 5.77216 -0.045546 -0.037856 0.015861
6.13782 2.94879 4.52958 -0.049479 -0.010309 0.004848
2.99467 5.14264 6.65099 0.034982 0.053790 -0.108282
5.09821 5.96019 4.45963 -0.021957 0.013155 0.035521
3.33515 0.99041 6.66515 -0.007225 -0.006281 0.041700
2.20822 2.10667 4.78266 -0.019588 0.005723 0.007534
6.63274 2.31905 3.28024 0.006767 -0.003319 -0.014486
7.11007 2.79855 5.64720 0.010787 0.005446 0.006476
1.56287 5.52636 6.58196 -0.053316 -0.031222 0.048592
3.67299 5.69839 7.85226 0.002429 0.019726 0.006768
3.12311 9.15888 4.75321 -0.068669 -0.126594 -0.006913
4.72737 6.52072 3.13323 0.073636 -0.022654 0.017002
5.96834 6.87993 5.24835 -0.005384 -0.016952 -0.050094
2.74188 8.50733 4.77587 0.068018 0.113016 -0.015899
-----------------------------------------------------------------------------------
total drift: -0.018347 -0.032253 0.000504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3475490494 eV
energy without entropy= -91.3627475964 energy(sigma->0) = -91.35261523
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.220
2 1.233 2.982 0.004 4.220
3 1.237 2.972 0.005 4.215
4 1.237 2.972 0.005 4.214
5 0.673 0.959 0.309 1.941
6 0.671 0.956 0.310 1.938
7 0.674 0.958 0.305 1.937
8 0.672 0.954 0.306 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 147.132
User time (sec): 146.396
System time (sec): 0.736
Elapsed time (sec): 147.329
Maximum memory used (kb): 887316.
Average memory used (kb): N/A
Minor page faults: 154902
Major page faults: 0
Voluntary context switches: 2062