./iterations/neb0_image07_iter127_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 02:24:17
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 0.227 0.491- 5 1.64 6 1.65
2 0.573 0.465 0.408- 6 1.64 8 1.64
3 0.322 0.352 0.679- 5 1.65 7 1.65
4 0.365 0.577 0.533- 8 1.65 7 1.65
5 0.330 0.222 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.605 0.309 0.448- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.297 0.515 0.670- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.503 0.608 0.449- 16 1.48 17 1.50 2 1.64 4 1.65
9 0.330 0.099 0.661- 5 1.49
10 0.214 0.224 0.484- 5 1.49
11 0.658 0.242 0.326- 6 1.49
12 0.703 0.312 0.561- 6 1.50
13 0.151 0.542 0.663- 7 1.49
14 0.360 0.576 0.791- 7 1.49
15 0.348 0.839 0.442- 18 0.76
16 0.471 0.678 0.322- 8 1.48
17 0.594 0.692 0.534- 8 1.50
18 0.315 0.792 0.491- 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)
0.469646830 0.226611830 0.491230310
0.573265810 0.465315930 0.408142480
0.321565280 0.352097350 0.679257010
0.364756090 0.576877570 0.532703650
0.330173750 0.222391660 0.578102640
0.605227740 0.309219610 0.447770080
0.297057180 0.515155700 0.670237600
0.503311070 0.608488060 0.448807920
0.329996020 0.099347180 0.661245910
0.214489980 0.223721420 0.483820590
0.658116830 0.242471930 0.325801760
0.703050340 0.312086000 0.561145210
0.151123560 0.542159320 0.663061700
0.359862390 0.576187070 0.790636270
0.348127740 0.839028590 0.442201690
0.471266460 0.677577190 0.321930290
0.594470370 0.691820240 0.533896320
0.314578650 0.791961250 0.491066520
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)
0.46964683 0.22661183 0.49123031
0.57326581 0.46531593 0.40814248
0.32156528 0.35209735 0.67925701
0.36475609 0.57687757 0.53270365
0.33017375 0.22239166 0.57810264
0.60522774 0.30921961 0.44777008
0.29705718 0.51515570 0.67023760
0.50331107 0.60848806 0.44880792
0.32999602 0.09934718 0.66124591
0.21448998 0.22372142 0.48382059
0.65811683 0.24247193 0.32580176
0.70305034 0.31208600 0.56114521
0.15112356 0.54215932 0.66306170
0.35986239 0.57618707 0.79063627
0.34812774 0.83902859 0.44220169
0.47126646 0.67757719 0.32193029
0.59447037 0.69182024 0.53389632
0.31457865 0.79196125 0.49106652
position of ions in cartesian coordinates (Angst):
4.69646830 2.26611830 4.91230310
5.73265810 4.65315930 4.08142480
3.21565280 3.52097350 6.79257010
3.64756090 5.76877570 5.32703650
3.30173750 2.22391660 5.78102640
6.05227740 3.09219610 4.47770080
2.97057180 5.15155700 6.70237600
5.03311070 6.08488060 4.48807920
3.29996020 0.99347180 6.61245910
2.14489980 2.23721420 4.83820590
6.58116830 2.42471930 3.25801760
7.03050340 3.12086000 5.61145210
1.51123560 5.42159320 6.63061700
3.59862390 5.76187070 7.90636270
3.48127740 8.39028590 4.42201690
4.71266460 6.77577190 3.21930290
5.94470370 6.91820240 5.33896320
3.14578650 7.91961250 4.91066520
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1347
Maximum index for augmentation-charges 4062 (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) : 0.3755087E+03 (-0.1427372E+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 = 1098.50158856
-Hartree energ DENC = -2890.60471260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20853855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01044984
eigenvalues EBANDS = -265.31110420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.50867846 eV
energy without entropy = 375.51912830 energy(sigma->0) = 375.51216174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722132E+03 (-0.3595828E+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 = 1098.50158856
-Hartree energ DENC = -2890.60471260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20853855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00575582
eigenvalues EBANDS = -637.54052193
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29546639 eV
energy without entropy = 3.28971057 energy(sigma->0) = 3.29354778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9966461E+02 (-0.9933909E+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 = 1098.50158856
-Hartree energ DENC = -2890.60471260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20853855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01488249
eigenvalues EBANDS = -737.21426001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.36914502 eV
energy without entropy = -96.38402751 energy(sigma->0) = -96.37410585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4606645E+01 (-0.4594307E+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 = 1098.50158856
-Hartree energ DENC = -2890.60471260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20853855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01947655
eigenvalues EBANDS = -741.82549947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97579042 eV
energy without entropy = -100.99526697 energy(sigma->0) = -100.98228260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9305242E-01 (-0.9301808E-01)
number of electron 50.0000053 magnetization
augmentation part 2.6953495 magnetization
Broyden mixing:
rms(total) = 0.22567E+01 rms(broyden)= 0.22558E+01
rms(prec ) = 0.27586E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -2890.60471260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20853855
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01909998
eigenvalues EBANDS = -741.91817532
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.06884284 eV
energy without entropy = -101.08794282 energy(sigma->0) = -101.07520950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8567453E+01 (-0.3071992E+01)
number of electron 50.0000047 magnetization
augmentation part 2.1280421 magnetization
Broyden mixing:
rms(total) = 0.11805E+01 rms(broyden)= 0.11802E+01
rms(prec ) = 0.13122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -2992.09450950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97542350
PAW double counting = 3141.42300945 -3079.80045892
entropy T*S EENTRO = 0.02020782
eigenvalues EBANDS = -637.16180160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.50138949 eV
energy without entropy = -92.52159731 energy(sigma->0) = -92.50812543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8459760E+00 (-0.1654641E+00)
number of electron 50.0000047 magnetization
augmentation part 2.0416737 magnetization
Broyden mixing:
rms(total) = 0.48022E+00 rms(broyden)= 0.48015E+00
rms(prec ) = 0.58472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1147 1.4361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3018.36299874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11281875
PAW double counting = 4831.24124570 -4769.74031157
entropy T*S EENTRO = 0.01761993
eigenvalues EBANDS = -612.06052732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65541349 eV
energy without entropy = -91.67303342 energy(sigma->0) = -91.66128680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774651E+00 (-0.5525132E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0609296 magnetization
Broyden mixing:
rms(total) = 0.16275E+00 rms(broyden)= 0.16273E+00
rms(prec ) = 0.22252E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1854 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3034.00715031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40029674
PAW double counting = 5586.68273787 -5525.18935801
entropy T*S EENTRO = 0.01540737
eigenvalues EBANDS = -597.31662184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27794842 eV
energy without entropy = -91.29335580 energy(sigma->0) = -91.28308422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8299054E-01 (-0.1296873E-01)
number of electron 50.0000046 magnetization
augmentation part 2.0628291 magnetization
Broyden mixing:
rms(total) = 0.42366E-01 rms(broyden)= 0.42346E-01
rms(prec ) = 0.85989E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5925
2.4746 1.0950 1.0950 1.7055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3049.84093296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39461998
PAW double counting = 5880.27332980 -5818.83302335
entropy T*S EENTRO = 0.01502330
eigenvalues EBANDS = -582.34071440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19495788 eV
energy without entropy = -91.20998118 energy(sigma->0) = -91.19996565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9471569E-02 (-0.4723786E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0522963 magnetization
Broyden mixing:
rms(total) = 0.30795E-01 rms(broyden)= 0.30783E-01
rms(prec ) = 0.53365E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6507
2.4924 2.4924 0.9518 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3060.15896496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80333581
PAW double counting = 5896.20756826 -5834.78201801
entropy T*S EENTRO = 0.01515455
eigenvalues EBANDS = -572.40730171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18548631 eV
energy without entropy = -91.20064086 energy(sigma->0) = -91.19053783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5140221E-02 (-0.1437716E-02)
number of electron 50.0000046 magnetization
augmentation part 2.0602941 magnetization
Broyden mixing:
rms(total) = 0.16125E-01 rms(broyden)= 0.16115E-01
rms(prec ) = 0.30737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6551
2.7933 2.1643 1.7562 0.9346 1.1411 1.1411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3061.14963706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68814974
PAW double counting = 5804.30353311 -5742.82802609
entropy T*S EENTRO = 0.01509466
eigenvalues EBANDS = -571.35648064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19062653 eV
energy without entropy = -91.20572119 energy(sigma->0) = -91.19565809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2583658E-02 (-0.2954480E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0610739 magnetization
Broyden mixing:
rms(total) = 0.13809E-01 rms(broyden)= 0.13808E-01
rms(prec ) = 0.21859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7725
3.5425 2.6381 1.8848 0.9798 1.0677 1.1473 1.1473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3063.96157095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78192843
PAW double counting = 5824.19628667 -5762.71818679
entropy T*S EENTRO = 0.01503128
eigenvalues EBANDS = -568.64343858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19321019 eV
energy without entropy = -91.20824147 energy(sigma->0) = -91.19822062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.3940000E-02 (-0.3010359E-03)
number of electron 50.0000046 magnetization
augmentation part 2.0564478 magnetization
Broyden mixing:
rms(total) = 0.57912E-02 rms(broyden)= 0.57833E-02
rms(prec ) = 0.99098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
4.1746 2.4306 2.3526 0.9839 1.1168 1.1168 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3065.88728713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81765922
PAW double counting = 5834.07884262 -5772.60609130
entropy T*S EENTRO = 0.01504693
eigenvalues EBANDS = -566.75206027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19715019 eV
energy without entropy = -91.21219712 energy(sigma->0) = -91.20216583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2352036E-02 (-0.4328015E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0564780 magnetization
Broyden mixing:
rms(total) = 0.47262E-02 rms(broyden)= 0.47256E-02
rms(prec ) = 0.70895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9664
5.6298 2.6512 2.5489 1.5611 0.9216 1.1021 1.1021 1.0903 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3066.48130018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83058636
PAW double counting = 5840.26688026 -5778.79375669
entropy T*S EENTRO = 0.01507149
eigenvalues EBANDS = -566.17372322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19950223 eV
energy without entropy = -91.21457372 energy(sigma->0) = -91.20452606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2610699E-02 (-0.3197251E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0569071 magnetization
Broyden mixing:
rms(total) = 0.29078E-02 rms(broyden)= 0.29074E-02
rms(prec ) = 0.41147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9635
6.2677 2.7762 2.3108 2.0008 1.1104 1.1104 0.9317 0.9317 1.0975 1.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3066.69895779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82752545
PAW double counting = 5836.94236849 -5775.47041151
entropy T*S EENTRO = 0.01509346
eigenvalues EBANDS = -565.95447079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20211293 eV
energy without entropy = -91.21720639 energy(sigma->0) = -91.20714408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8350280E-03 (-0.2052332E-04)
number of electron 50.0000046 magnetization
augmentation part 2.0581388 magnetization
Broyden mixing:
rms(total) = 0.19204E-02 rms(broyden)= 0.19188E-02
rms(prec ) = 0.27195E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0451
6.7167 3.2519 2.6306 1.9976 1.1578 1.1578 1.4010 1.1628 1.1628 0.9287
0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3066.48107567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81110617
PAW double counting = 5829.71802478 -5768.24318615
entropy T*S EENTRO = 0.01507256
eigenvalues EBANDS = -566.15962940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20294795 eV
energy without entropy = -91.21802051 energy(sigma->0) = -91.20797214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.6420775E-03 (-0.7900535E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0578673 magnetization
Broyden mixing:
rms(total) = 0.10466E-02 rms(broyden)= 0.10461E-02
rms(prec ) = 0.13563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0736
7.2065 3.8135 2.6653 2.2711 1.7842 1.1068 1.1068 1.0933 1.0933 0.9217
0.9103 0.9103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3066.51593341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81288620
PAW double counting = 5832.66523214 -5771.19128708
entropy T*S EENTRO = 0.01506040
eigenvalues EBANDS = -566.12628802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20359003 eV
energy without entropy = -91.21865043 energy(sigma->0) = -91.20861016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1493386E-03 (-0.1557579E-05)
number of electron 50.0000046 magnetization
augmentation part 2.0577317 magnetization
Broyden mixing:
rms(total) = 0.61575E-03 rms(broyden)= 0.61566E-03
rms(prec ) = 0.80088E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0499
7.4613 4.0053 2.6452 2.3795 1.7523 1.1290 1.1290 1.1122 1.1122 1.0547
1.0547 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3066.49582846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81212597
PAW double counting = 5832.92203111 -5771.44823131
entropy T*S EENTRO = 0.01506216
eigenvalues EBANDS = -566.14563859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20373937 eV
energy without entropy = -91.21880153 energy(sigma->0) = -91.20876009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.4916835E-04 (-0.8851716E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0576377 magnetization
Broyden mixing:
rms(total) = 0.28958E-03 rms(broyden)= 0.28919E-03
rms(prec ) = 0.39397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0323
7.6379 4.2072 2.4919 2.4919 1.5396 1.5396 1.1730 1.1730 1.1809 1.1809
0.9947 0.9947 0.9238 0.9238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3066.49192510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81204353
PAW double counting = 5832.77791954 -5771.30421324
entropy T*S EENTRO = 0.01507013
eigenvalues EBANDS = -566.14942315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20378854 eV
energy without entropy = -91.21885866 energy(sigma->0) = -91.20881191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.3839062E-04 (-0.3929059E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0576374 magnetization
Broyden mixing:
rms(total) = 0.23495E-03 rms(broyden)= 0.23489E-03
rms(prec ) = 0.31231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0929
7.9070 4.7688 2.8461 2.6305 2.0489 1.8054 1.1202 1.1202 1.1103 1.1103
1.0932 1.0932 0.9414 0.9414 0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3066.48980680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81204768
PAW double counting = 5833.11053939 -5771.63687864
entropy T*S EENTRO = 0.01507367
eigenvalues EBANDS = -566.15154197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20382693 eV
energy without entropy = -91.21890060 energy(sigma->0) = -91.20885148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1916097E-04 (-0.3063473E-06)
number of electron 50.0000046 magnetization
augmentation part 2.0575926 magnetization
Broyden mixing:
rms(total) = 0.19097E-03 rms(broyden)= 0.19093E-03
rms(prec ) = 0.23375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0350
7.8998 4.8674 2.8350 2.6971 1.9555 1.8029 1.1877 1.1877 1.1460 1.1460
1.1273 1.1273 0.9066 0.9066 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3066.49846080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81273948
PAW double counting = 5833.54045830 -5772.06694779
entropy T*S EENTRO = 0.01507244
eigenvalues EBANDS = -566.14344747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20384609 eV
energy without entropy = -91.21891853 energy(sigma->0) = -91.20887024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2155621E-05 (-0.8598161E-07)
number of electron 50.0000046 magnetization
augmentation part 2.0575926 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1098.50158856
-Hartree energ DENC = -3066.49972106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81279477
PAW double counting = 5833.47387743 -5772.00038463
entropy T*S EENTRO = 0.01506834
eigenvalues EBANDS = -566.14222285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20384825 eV
energy without entropy = -91.21891659 energy(sigma->0) = -91.20887103
--------------------------------------------------------------------------------------------------------
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 -79.6905 2 -79.6628 3 -79.7142 4 -79.7338 5 -93.1365
6 -93.1344 7 -93.2107 8 -93.1773 9 -39.6740 10 -39.6484
11 -39.6395 12 -39.6178 13 -39.7397 14 -39.7602 15 -40.3621
16 -39.7058 17 -39.6814 18 -40.4566
E-fermi : -5.7311 XC(G=0): -2.5817 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3044 2.00000
2 -23.7885 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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--------------------------------------------------------------------------------------------------------
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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-16.763 20.569 0.048 0.027 -0.003 -0.060 -0.034 0.004
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-0.021 0.027 0.013 -10.250 0.061 -0.017 12.662 -0.081
0.002 -0.003 -0.040 0.061 -10.349 0.053 -0.081 12.794
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total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.130 0.072 -0.009 0.052 0.029 -0.003
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0.130 0.122 2.259 -0.028 0.077 0.276 -0.018 0.054
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-0.003 -0.001 0.054 -0.083 0.417 0.015 -0.023 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 153.19480 1226.33714 -281.03242 -57.61270 -84.94024 -725.68975
Hartree 849.06388 1677.00682 540.41586 -50.50142 -56.55823 -472.98148
E(xc) -204.48533 -203.89455 -204.74611 -0.02163 -0.14728 -0.66646
Local -1580.46257 -3463.06147 -847.36047 109.86774 136.51186 1174.05533
n-local 14.40188 14.75127 15.05647 0.25055 0.57070 1.04268
augment 7.62944 6.91978 7.89587 -0.09457 0.09226 0.72800
Kinetic 749.85908 731.88084 758.54273 -3.04067 4.41726 23.47688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2657649 -2.5271080 -3.6950253 -1.1526976 -0.0536771 -0.0348094
in kB -5.2323345 -4.0488752 -5.9200857 -1.8468259 -0.0860003 -0.0557708
external PRESSURE = -5.0670985 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.185E+03 0.656E+02 0.350E+02 -.200E+03 -.743E+02 -.904E+00 0.154E+02 0.877E+01 0.343E-04 -.645E-03 -.183E-03
-.146E+03 -.475E+02 0.149E+03 0.153E+03 0.500E+02 -.165E+03 -.715E+01 -.240E+01 0.162E+02 0.361E-03 0.897E-04 -.726E-03
0.770E+02 0.636E+02 -.200E+03 -.738E+02 -.698E+02 0.221E+03 -.322E+01 0.640E+01 -.213E+02 0.717E-04 -.366E-03 0.102E-02
0.105E+03 -.133E+03 0.288E+02 -.119E+03 0.139E+03 -.390E+02 0.138E+02 -.564E+01 0.105E+02 -.374E-03 0.296E-03 -.181E-03
0.115E+03 0.144E+03 -.106E+02 -.118E+03 -.146E+03 0.105E+02 0.258E+01 0.217E+01 0.599E-01 0.222E-03 0.388E-03 0.365E-03
-.166E+03 0.828E+02 0.362E+02 0.169E+03 -.837E+02 -.364E+02 -.327E+01 0.931E+00 0.210E+00 -.325E-03 0.193E-03 -.121E-03
0.103E+03 -.918E+02 -.134E+03 -.105E+03 0.934E+02 0.136E+03 0.188E+01 -.173E+01 -.253E+01 0.151E-03 -.505E-03 0.842E-05
-.724E+02 -.157E+03 0.601E+02 0.738E+02 0.159E+03 -.613E+02 -.135E+01 -.295E+01 0.122E+01 -.573E-04 -.337E-03 -.793E-04
0.994E+01 0.422E+02 -.279E+02 -.992E+01 -.449E+02 0.297E+02 0.443E-02 0.266E+01 -.179E+01 -.898E-05 -.735E-04 0.683E-04
0.452E+02 0.157E+02 0.273E+02 -.475E+02 -.157E+02 -.293E+02 0.244E+01 -.108E-01 0.199E+01 -.641E-04 -.837E-05 -.237E-04
-.292E+02 0.257E+02 0.400E+02 0.304E+02 -.271E+02 -.425E+02 -.112E+01 0.143E+01 0.264E+01 0.245E-04 -.464E-04 -.976E-04
-.448E+02 0.875E+01 -.292E+02 0.467E+02 -.879E+01 0.315E+02 -.204E+01 -.855E-01 -.235E+01 0.748E-04 0.882E-05 0.806E-04
0.510E+02 -.158E+02 -.110E+02 -.542E+02 0.164E+02 0.108E+02 0.314E+01 -.572E+00 0.155E+00 -.912E-04 -.378E-05 0.463E-04
-.777E+01 -.251E+02 -.481E+02 0.910E+01 0.264E+02 0.507E+02 -.134E+01 -.130E+01 -.258E+01 0.309E-04 0.327E-04 0.121E-03
0.103E+01 -.284E+02 0.217E+02 0.962E+00 0.316E+02 -.248E+02 -.216E+01 -.310E+01 0.323E+01 0.171E-04 0.305E-04 0.206E-04
0.187E+01 -.302E+02 0.454E+02 -.261E+01 0.317E+02 -.483E+02 0.694E+00 -.151E+01 0.279E+01 -.146E-05 0.587E-04 -.109E-03
-.359E+02 -.353E+02 -.189E+02 0.377E+02 0.369E+02 0.206E+02 -.188E+01 -.175E+01 -.175E+01 0.419E-04 0.770E-04 0.452E-04
0.245E+02 -.142E+02 -.725E+01 -.267E+02 0.114E+02 0.103E+02 0.227E+01 0.312E+01 -.322E+01 0.136E-04 0.178E-04 0.369E-04
-----------------------------------------------------------------------------------------------
-.238E+01 -.111E+02 -.123E+02 0.462E-13 0.320E-13 0.373E-13 0.238E+01 0.110E+02 0.123E+02 0.120E-03 -.794E-03 0.293E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69647 2.26612 4.91230 0.065813 0.081992 0.003459
5.73266 4.65316 4.08142 0.019747 0.100641 0.034252
3.21565 3.52097 6.79257 -0.030246 0.159111 -0.000081
3.64756 5.76878 5.32704 -0.055021 -0.195278 0.240983
3.30174 2.22392 5.78103 0.037686 -0.079730 -0.025819
6.05228 3.09220 4.47770 0.036633 -0.028174 -0.023994
2.97057 5.15156 6.70238 0.085454 -0.060210 -0.161613
5.03311 6.08488 4.48808 0.060768 -0.194253 0.067256
3.29996 0.99347 6.61246 0.019375 0.020859 0.022844
2.14490 2.23721 4.83821 0.056229 0.025510 -0.000670
6.58117 2.42472 3.25802 0.042493 0.014696 0.088235
7.03050 3.12086 5.61145 -0.090659 -0.127401 -0.077942
1.51124 5.42159 6.63062 -0.005960 0.034793 -0.007143
3.59862 5.76187 7.90636 0.000637 -0.010806 -0.031424
3.48128 8.39029 4.42202 -0.169320 0.107581 0.131362
4.71266 6.77577 3.21930 -0.041687 -0.025830 -0.030241
5.94470 6.91820 5.33896 -0.054841 -0.161635 -0.075090
3.14579 7.91961 4.91067 0.022899 0.338134 -0.154373
-----------------------------------------------------------------------------------
total drift: 0.001150 -0.012901 -0.011350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2038482454 eV
energy without entropy= -91.2189165890 energy(sigma->0) = -91.20887103
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.235 2.976 0.005 4.216
3 1.239 2.965 0.005 4.209
4 1.236 2.971 0.005 4.212
5 0.672 0.956 0.304 1.932
6 0.671 0.951 0.305 1.927
7 0.673 0.951 0.299 1.923
8 0.673 0.950 0.302 1.924
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.155 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.001
User time (sec): 157.233
System time (sec): 0.768
Elapsed time (sec): 158.177
Maximum memory used (kb): 896392.
Average memory used (kb): N/A
Minor page faults: 124575
Major page faults: 0
Voluntary context switches: 2939