./iterations/neb0_image07_iter99_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 01:05:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.222 0.491- 5 1.65 6 1.65
2 0.558 0.465 0.404- 8 1.63 6 1.64
3 0.326 0.353 0.679- 7 1.65 5 1.65
4 0.370 0.585 0.547- 7 1.64 8 1.65
5 0.331 0.223 0.578- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.600 0.312 0.445- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.515 0.677- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.504 0.611 0.453- 16 1.49 17 1.49 2 1.63 4 1.65
9 0.327 0.101 0.662- 5 1.48
10 0.216 0.230 0.483- 5 1.49
11 0.659 0.254 0.323- 6 1.48
12 0.695 0.320 0.560- 6 1.49
13 0.152 0.541 0.667- 7 1.49
14 0.355 0.570 0.803- 7 1.49
15 0.351 0.823 0.428- 18 0.75
16 0.484 0.682 0.323- 8 1.49
17 0.604 0.684 0.535- 8 1.49
18 0.309 0.781 0.473- 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)
0.470346300 0.221798930 0.490585670
0.558264500 0.464890130 0.403582550
0.326314770 0.352855270 0.679240750
0.369999660 0.584703250 0.546505420
0.330907420 0.222805710 0.578060190
0.600122860 0.312430970 0.445418800
0.298273710 0.515129190 0.677034960
0.503599160 0.610861100 0.452659900
0.327117990 0.100500700 0.662136300
0.215834050 0.230299720 0.483390040
0.659237720 0.254460700 0.322643160
0.694866540 0.320298190 0.560114710
0.151806280 0.541359280 0.667499450
0.355163170 0.569827480 0.803263170
0.351179910 0.823079700 0.427658900
0.483890730 0.682019250 0.323499030
0.604453580 0.684088570 0.534508250
0.308707780 0.781109810 0.473256690
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)
0.47034630 0.22179893 0.49058567
0.55826450 0.46489013 0.40358255
0.32631477 0.35285527 0.67924075
0.36999966 0.58470325 0.54650542
0.33090742 0.22280571 0.57806019
0.60012286 0.31243097 0.44541880
0.29827371 0.51512919 0.67703496
0.50359916 0.61086110 0.45265990
0.32711799 0.10050070 0.66213630
0.21583405 0.23029972 0.48339004
0.65923772 0.25446070 0.32264316
0.69486654 0.32029819 0.56011471
0.15180628 0.54135928 0.66749945
0.35516317 0.56982748 0.80326317
0.35117991 0.82307970 0.42765890
0.48389073 0.68201925 0.32349903
0.60445358 0.68408857 0.53450825
0.30870778 0.78110981 0.47325669
position of ions in cartesian coordinates (Angst):
4.70346300 2.21798930 4.90585670
5.58264500 4.64890130 4.03582550
3.26314770 3.52855270 6.79240750
3.69999660 5.84703250 5.46505420
3.30907420 2.22805710 5.78060190
6.00122860 3.12430970 4.45418800
2.98273710 5.15129190 6.77034960
5.03599160 6.10861100 4.52659900
3.27117990 1.00500700 6.62136300
2.15834050 2.30299720 4.83390040
6.59237720 2.54460700 3.22643160
6.94866540 3.20298190 5.60114710
1.51806280 5.41359280 6.67499450
3.55163170 5.69827480 8.03263170
3.51179910 8.23079700 4.27658900
4.83890730 6.82019250 3.23499030
6.04453580 6.84088570 5.34508250
3.08707780 7.81109810 4.73256690
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4063 (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) : 0.3769177E+03 (-0.1427858E+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 = 1108.94903647
-Hartree energ DENC = -2899.44635208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32239969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00287599
eigenvalues EBANDS = -265.62935964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.91766644 eV
energy without entropy = 376.92054243 energy(sigma->0) = 376.91862510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3735385E+03 (-0.3615926E+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 = 1108.94903647
-Hartree energ DENC = -2899.44635208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32239969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00611817
eigenvalues EBANDS = -639.17683439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37918585 eV
energy without entropy = 3.37306768 energy(sigma->0) = 3.37714646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9977921E+02 (-0.9944842E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -2899.44635208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32239969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01482038
eigenvalues EBANDS = -738.96474704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.40002458 eV
energy without entropy = -96.41484496 energy(sigma->0) = -96.40496471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4521813E+01 (-0.4511126E+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 = 1108.94903647
-Hartree energ DENC = -2899.44635208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32239969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01926718
eigenvalues EBANDS = -743.49100721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.92183795 eV
energy without entropy = -100.94110513 energy(sigma->0) = -100.92826034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9041099E-01 (-0.9037382E-01)
number of electron 50.0000018 magnetization
augmentation part 2.6990727 magnetization
Broyden mixing:
rms(total) = 0.22688E+01 rms(broyden)= 0.22679E+01
rms(prec ) = 0.27708E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -2899.44635208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.32239969
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01891823
eigenvalues EBANDS = -743.58106924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01224894 eV
energy without entropy = -101.03116716 energy(sigma->0) = -101.01855501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8620724E+01 (-0.3072562E+01)
number of electron 50.0000015 magnetization
augmentation part 2.1321420 magnetization
Broyden mixing:
rms(total) = 0.11882E+01 rms(broyden)= 0.11879E+01
rms(prec ) = 0.13205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
1.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3001.32731799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10037706
PAW double counting = 3155.80199577 -3094.18959725
entropy T*S EENTRO = 0.01908084
eigenvalues EBANDS = -638.38025140
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.39152531 eV
energy without entropy = -92.41060615 energy(sigma->0) = -92.39788559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8657712E+00 (-0.1670656E+00)
number of electron 50.0000014 magnetization
augmentation part 2.0449050 magnetization
Broyden mixing:
rms(total) = 0.48094E+00 rms(broyden)= 0.48088E+00
rms(prec ) = 0.58566E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2773
1.1141 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3028.04081850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26378923
PAW double counting = 4873.51941329 -4812.03398783
entropy T*S EENTRO = 0.01641149
eigenvalues EBANDS = -612.83474947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52575413 eV
energy without entropy = -91.54216562 energy(sigma->0) = -91.53122462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3810330E+00 (-0.5612199E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0644001 magnetization
Broyden mixing:
rms(total) = 0.16279E+00 rms(broyden)= 0.16277E+00
rms(prec ) = 0.22282E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.1857 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3043.85588740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.55595513
PAW double counting = 5639.12971925 -5577.65442293
entropy T*S EENTRO = 0.01468213
eigenvalues EBANDS = -597.91895499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14472114 eV
energy without entropy = -91.15940327 energy(sigma->0) = -91.14961519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8391052E-01 (-0.1318793E-01)
number of electron 50.0000015 magnetization
augmentation part 2.0662556 magnetization
Broyden mixing:
rms(total) = 0.42600E-01 rms(broyden)= 0.42580E-01
rms(prec ) = 0.86413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5900
2.4632 1.0949 1.0949 1.7070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3059.79794912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55248201
PAW double counting = 5938.56024991 -5877.13925251
entropy T*S EENTRO = 0.01447131
eigenvalues EBANDS = -582.83499989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06081063 eV
energy without entropy = -91.07528194 energy(sigma->0) = -91.06563440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9338549E-02 (-0.4702890E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0557303 magnetization
Broyden mixing:
rms(total) = 0.30687E-01 rms(broyden)= 0.30675E-01
rms(prec ) = 0.53403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6249
2.4556 2.4556 0.9328 1.1402 1.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3070.08788528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95747670
PAW double counting = 5954.22479683 -5892.81823452
entropy T*S EENTRO = 0.01453426
eigenvalues EBANDS = -572.92634774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05147208 eV
energy without entropy = -91.06600634 energy(sigma->0) = -91.05631683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4497160E-02 (-0.1170785E-02)
number of electron 50.0000014 magnetization
augmentation part 2.0622906 magnetization
Broyden mixing:
rms(total) = 0.13358E-01 rms(broyden)= 0.13351E-01
rms(prec ) = 0.29423E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
2.7996 2.1584 1.7343 0.9339 1.1457 1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3071.21814689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86186407
PAW double counting = 5869.93082855 -5808.47856605
entropy T*S EENTRO = 0.01442606
eigenvalues EBANDS = -571.75056265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05596924 eV
energy without entropy = -91.07039530 energy(sigma->0) = -91.06077793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3323104E-02 (-0.3765125E-03)
number of electron 50.0000015 magnetization
augmentation part 2.0647446 magnetization
Broyden mixing:
rms(total) = 0.14838E-01 rms(broyden)= 0.14836E-01
rms(prec ) = 0.22732E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7512
3.4638 2.6674 1.8150 1.0213 1.0213 1.1349 1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3073.99158783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94038377
PAW double counting = 5881.21294909 -5819.75220014
entropy T*S EENTRO = 0.01439163
eigenvalues EBANDS = -569.06741653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05929234 eV
energy without entropy = -91.07368397 energy(sigma->0) = -91.06408955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3652579E-02 (-0.2684593E-03)
number of electron 50.0000014 magnetization
augmentation part 2.0603406 magnetization
Broyden mixing:
rms(total) = 0.55590E-02 rms(broyden)= 0.55520E-02
rms(prec ) = 0.99842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8008
4.2667 2.5524 2.2164 1.1300 1.1300 1.0088 1.0088 1.0935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3075.69190037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96661960
PAW double counting = 5886.73096663 -5825.27565567
entropy T*S EENTRO = 0.01440738
eigenvalues EBANDS = -567.39157016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06294492 eV
energy without entropy = -91.07735230 energy(sigma->0) = -91.06774738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2567223E-02 (-0.6556896E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0595436 magnetization
Broyden mixing:
rms(total) = 0.59865E-02 rms(broyden)= 0.59855E-02
rms(prec ) = 0.83446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8900
5.2822 2.6120 2.4531 1.5138 1.0902 1.0902 0.9139 1.0272 1.0272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3076.52537210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99060996
PAW double counting = 5898.24531473 -5836.79175881
entropy T*S EENTRO = 0.01440104
eigenvalues EBANDS = -566.58289464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06551215 eV
energy without entropy = -91.07991319 energy(sigma->0) = -91.07031249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2553965E-02 (-0.3041661E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0600146 magnetization
Broyden mixing:
rms(total) = 0.35145E-02 rms(broyden)= 0.35141E-02
rms(prec ) = 0.48521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9870
6.3186 2.7854 2.4749 2.0417 1.1044 1.1044 0.9521 0.9521 1.0682 1.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3076.70338315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98696387
PAW double counting = 5895.01531711 -5833.56261643
entropy T*S EENTRO = 0.01440409
eigenvalues EBANDS = -566.40293926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06806611 eV
energy without entropy = -91.08247020 energy(sigma->0) = -91.07286747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1082469E-02 (-0.4281283E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0618508 magnetization
Broyden mixing:
rms(total) = 0.30343E-02 rms(broyden)= 0.30321E-02
rms(prec ) = 0.39134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0344
6.6947 3.2673 2.6102 1.9846 1.4297 1.1307 1.1307 1.1488 1.1488 0.9164
0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3076.47116675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96787749
PAW double counting = 5886.70762583 -5825.25143457
entropy T*S EENTRO = 0.01439356
eigenvalues EBANDS = -566.62063180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06914858 eV
energy without entropy = -91.08354214 energy(sigma->0) = -91.07394643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5187650E-03 (-0.1276924E-04)
number of electron 50.0000014 magnetization
augmentation part 2.0611462 magnetization
Broyden mixing:
rms(total) = 0.10564E-02 rms(broyden)= 0.10552E-02
rms(prec ) = 0.13660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0236
7.1435 3.5370 2.6233 2.1801 1.7566 1.1063 1.1063 1.1104 1.1104 0.9100
0.9100 0.7900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3076.54500185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97204205
PAW double counting = 5890.39102504 -5828.93610092
entropy T*S EENTRO = 0.01438783
eigenvalues EBANDS = -566.55020716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06966735 eV
energy without entropy = -91.08405518 energy(sigma->0) = -91.07446329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1531149E-03 (-0.2514073E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0610449 magnetization
Broyden mixing:
rms(total) = 0.71852E-03 rms(broyden)= 0.71836E-03
rms(prec ) = 0.94022E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0522
7.4264 4.0104 2.4792 2.4792 1.9151 1.1077 1.1077 1.1493 1.1493 1.0055
1.0055 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3076.51316297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97071704
PAW double counting = 5890.66770489 -5829.21254913
entropy T*S EENTRO = 0.01439027
eigenvalues EBANDS = -566.58110821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06982046 eV
energy without entropy = -91.08421073 energy(sigma->0) = -91.07461722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8677148E-04 (-0.1648655E-05)
number of electron 50.0000014 magnetization
augmentation part 2.0609103 magnetization
Broyden mixing:
rms(total) = 0.27796E-03 rms(broyden)= 0.27731E-03
rms(prec ) = 0.40456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0557
7.6602 4.3580 2.6479 2.6479 1.6900 1.6900 1.1191 1.1191 1.1487 1.1487
0.8839 0.8839 0.8917 0.8917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3076.50481297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97074771
PAW double counting = 5890.97732822 -5829.52241150
entropy T*S EENTRO = 0.01439759
eigenvalues EBANDS = -566.58934395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06990723 eV
energy without entropy = -91.08430482 energy(sigma->0) = -91.07470643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3707619E-04 (-0.5629199E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0609723 magnetization
Broyden mixing:
rms(total) = 0.32347E-03 rms(broyden)= 0.32339E-03
rms(prec ) = 0.41189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0227
7.7968 4.6288 2.6323 2.6323 1.8403 1.8403 1.0742 1.0742 1.1314 1.1314
0.9815 0.9815 0.9324 0.9324 0.7307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3076.48590788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96966193
PAW double counting = 5890.78560155 -5829.33052280
entropy T*S EENTRO = 0.01439603
eigenvalues EBANDS = -566.60736081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06994431 eV
energy without entropy = -91.08434033 energy(sigma->0) = -91.07474298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9469454E-05 (-0.1318662E-06)
number of electron 50.0000014 magnetization
augmentation part 2.0609723 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.94903647
-Hartree energ DENC = -3076.48869675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96981075
PAW double counting = 5890.91972942 -5829.46463257
entropy T*S EENTRO = 0.01439343
eigenvalues EBANDS = -566.60474572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.06995378 eV
energy without entropy = -91.08434720 energy(sigma->0) = -91.07475159
--------------------------------------------------------------------------------------------------------
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 -79.6853 2 -79.6345 3 -79.7223 4 -79.7722 5 -93.1539
6 -93.0726 7 -93.1971 8 -93.1716 9 -39.7183 10 -39.6641
11 -39.6564 12 -39.6197 13 -39.7089 14 -39.6949 15 -40.4270
16 -39.6686 17 -39.6686 18 -40.5101
E-fermi : -5.7156 XC(G=0): -2.5761 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3312 2.00000
2 -23.8096 2.00000
3 -23.7744 2.00000
4 -23.2341 2.00000
5 -14.2911 2.00000
6 -13.0883 2.00000
7 -13.0061 2.00000
8 -11.0581 2.00000
9 -10.4452 2.00000
10 -9.8741 2.00000
11 -9.5912 2.00000
12 -9.2740 2.00000
13 -9.1371 2.00000
14 -8.9181 2.00000
15 -8.5922 2.00000
16 -8.4838 2.00000
17 -8.0393 2.00000
18 -7.6406 2.00000
19 -7.5993 2.00000
20 -7.1480 2.00000
21 -6.9489 2.00000
22 -6.7409 2.00000
23 -6.2044 2.00297
24 -6.1780 2.00515
25 -5.8799 1.99059
26 0.1655 0.00000
27 0.3326 0.00000
28 0.4450 0.00000
29 0.6061 0.00000
30 0.8125 0.00000
31 1.3234 0.00000
32 1.4463 0.00000
33 1.4819 0.00000
34 1.5845 0.00000
35 1.7323 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3316 2.00000
2 -23.8101 2.00000
3 -23.7749 2.00000
4 -23.2346 2.00000
5 -14.2913 2.00000
6 -13.0887 2.00000
7 -13.0063 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
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-16.761 20.566 0.055 0.025 -0.006 -0.069 -0.032 0.008
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-0.020 0.025 0.013 -10.251 0.062 -0.017 12.663 -0.083
0.005 -0.006 -0.039 0.062 -10.343 0.052 -0.083 12.786
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total augmentation occupancy for first ion, spin component: 1
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-0.007 -0.003 0.053 -0.084 0.409 0.015 -0.024 0.076
------------------------ 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 75.28024 1248.92675 -215.26009 -54.59951 -69.29326 -735.30839
Hartree 790.56275 1692.54610 593.39824 -48.98836 -46.76025 -477.44676
E(xc) -204.65176 -204.05402 -204.92390 -0.04038 -0.12523 -0.66568
Local -1444.51746 -3500.36206 -966.48777 105.51663 112.46299 1187.94757
n-local 13.81599 14.53289 16.01122 0.45596 0.17972 0.42086
augment 7.73366 6.92922 7.81315 -0.11645 0.08593 0.78694
Kinetic 751.53425 733.31669 758.09450 -3.88265 3.72550 24.78153
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7092729 -0.6313797 -3.8215915 -1.6547544 0.2753959 0.5160742
in kB -4.3407357 -1.0115823 -6.1228672 -2.6512100 0.4412331 0.8268423
external PRESSURE = -3.8250617 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
-----------------------------------------------------------------------------------------------
-.377E+02 0.193E+03 0.648E+02 0.396E+02 -.211E+03 -.730E+02 -.192E+01 0.177E+02 0.818E+01 -.221E-04 -.205E-03 0.145E-03
-.122E+03 -.408E+02 0.166E+03 0.125E+03 0.421E+02 -.185E+03 -.241E+01 -.138E+01 0.190E+02 0.197E-03 0.945E-04 -.218E-03
0.718E+02 0.664E+02 -.195E+03 -.671E+02 -.728E+02 0.215E+03 -.468E+01 0.641E+01 -.201E+02 -.268E-04 -.343E-04 0.383E-03
0.915E+02 -.145E+03 0.483E+01 -.103E+03 0.153E+03 -.119E+02 0.114E+02 -.800E+01 0.694E+01 0.206E-03 0.103E-03 0.465E-03
0.118E+03 0.142E+03 -.106E+02 -.121E+03 -.144E+03 0.104E+02 0.270E+01 0.199E+01 0.160E+00 -.470E-03 0.223E-03 0.685E-03
-.168E+03 0.792E+02 0.384E+02 0.172E+03 -.793E+02 -.386E+02 -.342E+01 0.155E-01 0.207E+00 0.424E-03 0.117E-03 -.118E-03
0.108E+03 -.866E+02 -.135E+03 -.109E+03 0.879E+02 0.138E+03 0.179E+01 -.137E+01 -.261E+01 -.253E-03 -.723E-03 0.819E-03
-.736E+02 -.159E+03 0.570E+02 0.771E+02 0.160E+03 -.585E+02 -.343E+01 -.184E+01 0.155E+01 0.577E-03 0.318E-03 -.350E-03
0.111E+02 0.421E+02 -.278E+02 -.112E+02 -.448E+02 0.297E+02 0.785E-01 0.265E+01 -.183E+01 -.559E-04 -.817E-04 0.522E-04
0.458E+02 0.143E+02 0.277E+02 -.482E+02 -.142E+02 -.296E+02 0.242E+01 -.153E+00 0.200E+01 -.727E-04 -.211E-04 0.248E-04
-.311E+02 0.237E+02 0.404E+02 0.324E+02 -.252E+02 -.430E+02 -.128E+01 0.122E+01 0.271E+01 0.811E-04 -.676E-04 -.105E-03
-.458E+02 0.722E+01 -.295E+02 0.478E+02 -.713E+01 0.320E+02 -.200E+01 -.179E+00 -.242E+01 0.893E-04 0.170E-04 0.818E-04
0.512E+02 -.151E+02 -.105E+02 -.543E+02 0.157E+02 0.103E+02 0.311E+01 -.556E+00 0.191E+00 -.828E-04 -.194E-04 0.115E-03
-.610E+01 -.232E+02 -.491E+02 0.732E+01 0.244E+02 0.517E+02 -.121E+01 -.116E+01 -.271E+01 -.386E-05 0.252E-04 0.979E-04
-.283E+00 -.302E+02 0.233E+02 0.292E+01 0.333E+02 -.264E+02 -.281E+01 -.285E+01 0.310E+01 0.638E-04 0.112E-03 0.968E-06
-.177E+01 -.308E+02 0.447E+02 0.114E+01 0.323E+02 -.473E+02 0.337E+00 -.149E+01 0.282E+01 0.447E-04 0.101E-03 -.892E-04
-.391E+02 -.336E+02 -.185E+02 0.412E+02 0.351E+02 0.202E+02 -.213E+01 -.156E+01 -.171E+01 0.269E-04 0.708E-04 0.227E-04
0.295E+02 -.162E+02 -.249E+01 -.325E+02 0.136E+02 0.555E+01 0.293E+01 0.286E+01 -.309E+01 0.484E-05 0.127E-03 0.446E-04
-----------------------------------------------------------------------------------------------
0.487E+00 -.123E+02 -.124E+02 0.284E-13 -.515E-13 -.124E-13 -.488E+00 0.122E+02 0.124E+02 0.726E-03 0.157E-03 0.206E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70346 2.21799 4.90586 -0.008171 0.045436 -0.021714
5.58264 4.64890 4.03583 0.126703 -0.124630 0.009963
3.26315 3.52855 6.79241 -0.018998 0.011284 -0.029921
3.70000 5.84703 5.46505 0.056068 -0.003914 -0.115751
3.30907 2.22806 5.78060 0.037716 0.007631 -0.046071
6.00123 3.12431 4.45419 0.055609 -0.077669 0.010876
2.98274 5.15129 6.77035 0.002943 0.009560 0.042773
5.03599 6.10861 4.52660 0.107733 -0.094628 0.016619
3.27118 1.00501 6.62136 0.003550 -0.003681 -0.018045
2.15834 2.30300 4.83390 0.023876 -0.035015 0.015687
6.59238 2.54461 3.22643 0.041025 -0.200372 0.046284
6.94867 3.20298 5.60115 0.058457 -0.088402 -0.002837
1.51806 5.41359 6.67499 0.064522 -0.010700 -0.043419
3.55163 5.69827 8.03263 0.015515 0.018116 -0.054917
3.51180 8.23080 4.27659 -0.178424 0.297526 -0.018812
4.83891 6.82019 3.23499 -0.290869 0.002578 0.185927
6.04454 6.84089 5.34508 -0.006249 -0.053821 0.052391
3.08708 7.81110 4.73257 -0.091007 0.300699 -0.029032
-----------------------------------------------------------------------------------
total drift: 0.000215 -0.003560 0.006486
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0699537773 eV
energy without entropy= -91.0843472043 energy(sigma->0) = -91.07475159
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.971 0.005 4.212
2 1.237 2.981 0.005 4.224
3 1.238 2.967 0.005 4.211
4 1.234 2.977 0.005 4.216
5 0.673 0.954 0.302 1.929
6 0.673 0.961 0.309 1.943
7 0.672 0.953 0.304 1.930
8 0.672 0.953 0.305 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
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 0.158
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 153.912
User time (sec): 153.200
System time (sec): 0.712
Elapsed time (sec): 154.073
Maximum memory used (kb): 887796.
Average memory used (kb): N/A
Minor page faults: 169277
Major page faults: 0
Voluntary context switches: 2657