iterations/neb0_image05_iter170_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 04:25:06
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 0.475 0.237 0.488- 6 1.63 5 1.64
2 0.540 0.495 0.484- 6 1.64 8 1.65
3 0.297 0.361 0.650- 5 1.64 7 1.64
4 0.222 0.588 0.516- 18 0.98 7 1.66
5 0.331 0.226 0.564- 9 1.47 10 1.48 1 1.64 3 1.64
6 0.596 0.342 0.462- 12 1.47 11 1.48 1 1.63 2 1.64
7 0.256 0.519 0.663- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.553 0.652 0.437- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.338 0.116 0.663- 5 1.47
10 0.225 0.203 0.462- 5 1.48
11 0.646 0.326 0.325- 6 1.48
12 0.701 0.314 0.562- 6 1.47
13 0.135 0.527 0.748- 7 1.48
14 0.368 0.591 0.731- 7 1.49
15 0.455 0.729 0.518- 8 1.48
16 0.517 0.666 0.292- 8 1.50
17 0.690 0.706 0.464- 8 1.50
18 0.265 0.675 0.501- 4 0.98
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)
0.474876880 0.236716870 0.488173700
0.539858280 0.494866430 0.484223000
0.297032800 0.361046190 0.649827880
0.222037360 0.587639320 0.515862110
0.330518670 0.225623920 0.564278840
0.596226940 0.342085370 0.462462270
0.255857480 0.519119200 0.663405310
0.552891520 0.652151010 0.437214680
0.338007950 0.115918870 0.662521750
0.225461460 0.203106680 0.462312540
0.646333470 0.326182260 0.324533340
0.700831270 0.314190000 0.561789810
0.134768180 0.527367600 0.748140410
0.367772920 0.591394580 0.730617630
0.455002090 0.728642280 0.518377990
0.516997790 0.665695870 0.292445660
0.690370120 0.706143650 0.464286100
0.265240830 0.674627830 0.500585110
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)
0.47487688 0.23671687 0.48817370
0.53985828 0.49486643 0.48422300
0.29703280 0.36104619 0.64982788
0.22203736 0.58763932 0.51586211
0.33051867 0.22562392 0.56427884
0.59622694 0.34208537 0.46246227
0.25585748 0.51911920 0.66340531
0.55289152 0.65215101 0.43721468
0.33800795 0.11591887 0.66252175
0.22546146 0.20310668 0.46231254
0.64633347 0.32618226 0.32453334
0.70083127 0.31419000 0.56178981
0.13476818 0.52736760 0.74814041
0.36777292 0.59139458 0.73061763
0.45500209 0.72864228 0.51837799
0.51699779 0.66569587 0.29244566
0.69037012 0.70614365 0.46428610
0.26524083 0.67462783 0.50058511
position of ions in cartesian coordinates (Angst):
4.74876880 2.36716870 4.88173700
5.39858280 4.94866430 4.84223000
2.97032800 3.61046190 6.49827880
2.22037360 5.87639320 5.15862110
3.30518670 2.25623920 5.64278840
5.96226940 3.42085370 4.62462270
2.55857480 5.19119200 6.63405310
5.52891520 6.52151010 4.37214680
3.38007950 1.15918870 6.62521750
2.25461460 2.03106680 4.62312540
6.46333470 3.26182260 3.24533340
7.00831270 3.14190000 5.61789810
1.34768180 5.27367600 7.48140410
3.67772920 5.91394580 7.30617630
4.55002090 7.28642280 5.18377990
5.16997790 6.65695870 2.92445660
6.90370120 7.06143650 4.64286100
2.65240830 6.74627830 5.00585110
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3710118E+03 (-0.1430399E+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 = 1013.86908428
-Hartree energ DENC = -2806.40671492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15759336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01461120
eigenvalues EBANDS = -269.31833708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.01183243 eV
energy without entropy = 371.02644363 energy(sigma->0) = 371.01670283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3667597E+03 (-0.3527608E+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 = 1013.86908428
-Hartree energ DENC = -2806.40671492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15759336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00459295
eigenvalues EBANDS = -636.09726527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.25210840 eV
energy without entropy = 4.24751545 energy(sigma->0) = 4.25057741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9957185E+02 (-0.9924238E+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 = 1013.86908428
-Hartree energ DENC = -2806.40671492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15759336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02349900
eigenvalues EBANDS = -735.68801697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.31973726 eV
energy without entropy = -95.34323626 energy(sigma->0) = -95.32757026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4676042E+01 (-0.4664737E+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 = 1013.86908428
-Hartree energ DENC = -2806.40671492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15759336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02888959
eigenvalues EBANDS = -740.36944928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.99577898 eV
energy without entropy = -100.02466856 energy(sigma->0) = -100.00540884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9389349E-01 (-0.9383976E-01)
number of electron 49.9999936 magnetization
augmentation part 2.6626273 magnetization
Broyden mixing:
rms(total) = 0.22301E+01 rms(broyden)= 0.22290E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2806.40671492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.15759336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02878042
eigenvalues EBANDS = -740.46323360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08967247 eV
energy without entropy = -100.11845289 energy(sigma->0) = -100.09926594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8515017E+01 (-0.3007070E+01)
number of electron 49.9999942 magnetization
augmentation part 2.1079557 magnetization
Broyden mixing:
rms(total) = 0.11778E+01 rms(broyden)= 0.11774E+01
rms(prec ) = 0.13115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
1.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2908.50263256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.85064696
PAW double counting = 3121.89876252 -3060.30506549
entropy T*S EENTRO = 0.02259536
eigenvalues EBANDS = -635.04319744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.57465517 eV
energy without entropy = -91.59725054 energy(sigma->0) = -91.58218696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8272687E+00 (-0.1837874E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0195141 magnetization
Broyden mixing:
rms(total) = 0.48186E+00 rms(broyden)= 0.48178E+00
rms(prec ) = 0.58867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
1.1321 1.3988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2935.24671304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.96098719
PAW double counting = 4789.79238457 -4728.32289858
entropy T*S EENTRO = 0.02557555
eigenvalues EBANDS = -609.46095760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74738643 eV
energy without entropy = -90.77296197 energy(sigma->0) = -90.75591161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3797285E+00 (-0.5405082E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0427594 magnetization
Broyden mixing:
rms(total) = 0.17008E+00 rms(broyden)= 0.17007E+00
rms(prec ) = 0.23228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2090 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2950.52423755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18235883
PAW double counting = 5511.03807330 -5449.57564110
entropy T*S EENTRO = 0.02526605
eigenvalues EBANDS = -595.01771292
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36765792 eV
energy without entropy = -90.39292396 energy(sigma->0) = -90.37607993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8877790E-01 (-0.1437052E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0462871 magnetization
Broyden mixing:
rms(total) = 0.44854E-01 rms(broyden)= 0.44827E-01
rms(prec ) = 0.89331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4541
2.3057 1.1295 1.1295 1.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2966.83951109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20583989
PAW double counting = 5832.86684980 -5771.46447079
entropy T*S EENTRO = 0.02507214
eigenvalues EBANDS = -579.57689545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27888002 eV
energy without entropy = -90.30395216 energy(sigma->0) = -90.28723740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.7630747E-02 (-0.3472809E-02)
number of electron 49.9999943 magnetization
augmentation part 2.0369948 magnetization
Broyden mixing:
rms(total) = 0.30527E-01 rms(broyden)= 0.30509E-01
rms(prec ) = 0.58182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
2.1131 2.1131 1.0856 1.0856 0.8636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2974.37911256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50669956
PAW double counting = 5859.78189401 -5798.39006272
entropy T*S EENTRO = 0.02531848
eigenvalues EBANDS = -572.32022151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27124927 eV
energy without entropy = -90.29656775 energy(sigma->0) = -90.27968876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2001041E-02 (-0.6560043E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0361922 magnetization
Broyden mixing:
rms(total) = 0.19047E-01 rms(broyden)= 0.19043E-01
rms(prec ) = 0.40636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.5347 2.1887 0.9707 0.9707 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2976.74832968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53950351
PAW double counting = 5828.86956924 -5767.45661167
entropy T*S EENTRO = 0.02529796
eigenvalues EBANDS = -570.00691514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27325031 eV
energy without entropy = -90.29854827 energy(sigma->0) = -90.28168296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2444541E-02 (-0.5932878E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0406737 magnetization
Broyden mixing:
rms(total) = 0.10512E-01 rms(broyden)= 0.10502E-01
rms(prec ) = 0.25002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4941
2.6339 2.6339 1.0715 1.0969 1.0969 0.9627 0.9627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2979.09513249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58150792
PAW double counting = 5809.41632039 -5747.98395083
entropy T*S EENTRO = 0.02515221
eigenvalues EBANDS = -567.72382752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27569485 eV
energy without entropy = -90.30084706 energy(sigma->0) = -90.28407892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3187275E-02 (-0.9612737E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0409337 magnetization
Broyden mixing:
rms(total) = 0.84739E-02 rms(broyden)= 0.84734E-02
rms(prec ) = 0.16598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6438
3.6169 2.4505 2.0506 0.9556 1.0072 1.0072 1.0312 1.0312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2980.81601710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59618794
PAW double counting = 5790.12389945 -5728.68380945
entropy T*S EENTRO = 0.02517161
eigenvalues EBANDS = -566.02855005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27888213 eV
energy without entropy = -90.30405374 energy(sigma->0) = -90.28727266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3454689E-02 (-0.1410386E-03)
number of electron 49.9999943 magnetization
augmentation part 2.0394195 magnetization
Broyden mixing:
rms(total) = 0.35909E-02 rms(broyden)= 0.35880E-02
rms(prec ) = 0.79760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7845
4.9091 2.6960 2.2014 1.0767 1.0767 1.0835 1.0128 1.0022 1.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2982.55137515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63367752
PAW double counting = 5802.36303766 -5740.92408086
entropy T*S EENTRO = 0.02518965
eigenvalues EBANDS = -564.33302110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28233682 eV
energy without entropy = -90.30752647 energy(sigma->0) = -90.29073337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3112033E-02 (-0.3758901E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0389708 magnetization
Broyden mixing:
rms(total) = 0.31721E-02 rms(broyden)= 0.31714E-02
rms(prec ) = 0.51708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7842
5.2732 2.6618 2.3579 1.4535 1.0406 1.0406 1.0388 1.0388 0.9685 0.9685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2982.86352606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62640134
PAW double counting = 5800.91132235 -5739.47324460
entropy T*S EENTRO = 0.02516623
eigenvalues EBANDS = -564.01580358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28544885 eV
energy without entropy = -90.31061507 energy(sigma->0) = -90.29383759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1870101E-02 (-0.2775041E-04)
number of electron 49.9999943 magnetization
augmentation part 2.0396143 magnetization
Broyden mixing:
rms(total) = 0.13679E-02 rms(broyden)= 0.13666E-02
rms(prec ) = 0.25160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9236
6.5533 3.0518 2.4758 1.9374 1.0407 1.0407 1.0892 1.0892 0.9193 0.9813
0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2982.98420112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62351565
PAW double counting = 5800.74955865 -5739.31026199
entropy T*S EENTRO = 0.02515455
eigenvalues EBANDS = -563.89532016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28731895 eV
energy without entropy = -90.31247350 energy(sigma->0) = -90.29570380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.6793569E-03 (-0.5542984E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0397208 magnetization
Broyden mixing:
rms(total) = 0.13203E-02 rms(broyden)= 0.13201E-02
rms(prec ) = 0.18702E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
6.6493 3.1199 2.4488 2.4488 1.0873 1.0873 1.1542 1.1542 1.0548 1.0548
0.9255 1.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2982.97905567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62010850
PAW double counting = 5800.81178445 -5739.37216109
entropy T*S EENTRO = 0.02515954
eigenvalues EBANDS = -563.89806950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28799831 eV
energy without entropy = -90.31315785 energy(sigma->0) = -90.29638482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3904685E-03 (-0.7339679E-05)
number of electron 49.9999943 magnetization
augmentation part 2.0396835 magnetization
Broyden mixing:
rms(total) = 0.73044E-03 rms(broyden)= 0.72971E-03
rms(prec ) = 0.98329E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9929
7.2721 3.9950 2.5906 2.3618 1.6421 1.0807 1.0807 1.0171 1.0171 1.0164
1.0164 0.9087 0.9087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2982.93971650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61779507
PAW double counting = 5800.72110310 -5739.28086714
entropy T*S EENTRO = 0.02516723
eigenvalues EBANDS = -563.93610602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28838877 eV
energy without entropy = -90.31355600 energy(sigma->0) = -90.29677785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5315219E-04 (-0.6699906E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0395992 magnetization
Broyden mixing:
rms(total) = 0.56115E-03 rms(broyden)= 0.56106E-03
rms(prec ) = 0.75062E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9700
7.4027 4.1935 2.6843 2.4044 1.7406 1.0987 1.0987 1.0269 1.0269 1.0343
1.0343 0.9202 0.9569 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2982.95158361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61879361
PAW double counting = 5801.35633831 -5739.91643538
entropy T*S EENTRO = 0.02516698
eigenvalues EBANDS = -563.92495731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28844193 eV
energy without entropy = -90.31360890 energy(sigma->0) = -90.29683092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4670478E-04 (-0.8223872E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0395000 magnetization
Broyden mixing:
rms(total) = 0.20481E-03 rms(broyden)= 0.20432E-03
rms(prec ) = 0.31179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9555
7.4901 4.4000 2.5582 2.5582 1.7695 1.1395 1.1395 1.0512 1.0512 1.1297
1.1297 1.0334 1.0334 0.9243 0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2982.94702527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61890944
PAW double counting = 5801.14487418 -5739.70506696
entropy T*S EENTRO = 0.02516511
eigenvalues EBANDS = -563.92958060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28848863 eV
energy without entropy = -90.31365374 energy(sigma->0) = -90.29687700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2756354E-04 (-0.4657252E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0395394 magnetization
Broyden mixing:
rms(total) = 0.23529E-03 rms(broyden)= 0.23514E-03
rms(prec ) = 0.31205E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
7.8068 4.6541 2.7896 2.3532 2.3532 1.5067 1.0844 1.0844 1.0506 1.0506
0.9316 0.9316 1.0493 1.0493 1.0366 1.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2982.93998754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61868542
PAW double counting = 5800.92559542 -5739.48578801
entropy T*S EENTRO = 0.02516220
eigenvalues EBANDS = -563.93641915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28851619 eV
energy without entropy = -90.31367840 energy(sigma->0) = -90.29690359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.9848516E-05 (-0.1514025E-06)
number of electron 49.9999943 magnetization
augmentation part 2.0395394 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1013.86908428
-Hartree energ DENC = -2982.94881314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61930075
PAW double counting = 5801.11615511 -5739.67654661
entropy T*S EENTRO = 0.02516276
eigenvalues EBANDS = -563.92802039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28852604 eV
energy without entropy = -90.31368881 energy(sigma->0) = -90.29691363
--------------------------------------------------------------------------------------------------------
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 -79.7002 2 -79.7597 3 -79.6319 4 -79.5450 5 -93.0635
6 -93.0636 7 -92.9002 8 -92.9431 9 -39.6785 10 -39.6962
11 -39.6998 12 -39.6456 13 -39.4208 14 -39.4881 15 -40.0784
16 -39.8249 17 -39.8508 18 -43.7397
E-fermi : -5.7160 XC(G=0): -2.6187 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.567 0.058 0.029 -0.012 -0.073 -0.037 0.015
-0.045 0.058 -10.264 0.012 -0.050 12.679 -0.016 0.067
-0.023 0.029 0.012 -10.240 0.051 -0.016 12.647 -0.068
0.010 -0.012 -0.050 0.051 -10.346 0.067 -0.068 12.789
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0.029 -0.037 -0.016 12.647 -0.068 0.021 -15.540 0.091
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total augmentation occupancy for first ion, spin component: 1
3.030 0.583 0.163 0.083 -0.034 0.066 0.034 -0.014
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0.163 0.147 2.305 -0.026 0.106 0.303 -0.016 0.069
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-0.014 -0.007 0.069 -0.068 0.415 0.020 -0.019 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 434.33589 1157.86183 -578.33071 -40.41487 -113.94195 -470.30510
Hartree 1153.81896 1531.75230 297.37197 -47.43249 -73.35226 -333.62048
E(xc) -204.49145 -203.51750 -204.78365 0.12133 -0.07824 -0.28578
Local -2177.57879 -3229.49484 -316.44997 94.61727 182.10796 793.71870
n-local 17.08006 16.52962 17.40664 0.28189 -1.15851 0.00517
augment 7.78551 5.72715 8.05704 -0.50203 0.41370 0.34944
Kinetic 760.26202 711.24719 766.91191 -6.32223 5.88482 9.39381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2547489 -2.3611989 -2.2837068 0.3488769 -0.1244949 -0.7442369
in kB -2.0103303 -3.7830594 -3.6589033 0.5589627 -0.1994629 -1.1923995
external PRESSURE = -3.1507643 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
-----------------------------------------------------------------------------------------------
-.589E+02 0.194E+03 0.800E+02 0.628E+02 -.212E+03 -.895E+02 -.408E+01 0.184E+02 0.934E+01 0.384E-03 -.886E-03 -.324E-03
-.820E+02 -.707E+02 0.609E+01 0.684E+02 0.693E+02 0.747E+01 0.138E+02 0.149E+01 -.136E+02 0.484E-03 0.741E-04 -.295E-03
0.809E+02 0.681E+02 -.162E+03 -.794E+02 -.725E+02 0.177E+03 -.164E+01 0.454E+01 -.149E+02 -.165E-03 -.643E-03 0.446E-03
0.161E+03 -.909E+02 0.111E+03 -.185E+03 0.703E+02 -.133E+03 0.237E+02 0.209E+02 0.219E+02 -.104E-02 -.524E-03 -.804E-03
0.969E+02 0.157E+03 -.548E+01 -.989E+02 -.160E+03 0.567E+01 0.189E+01 0.272E+01 -.230E-01 0.448E-03 -.347E-03 -.116E-03
-.170E+03 0.560E+02 0.576E+02 0.173E+03 -.572E+02 -.581E+02 -.342E+01 0.131E+01 0.499E+00 0.597E-04 -.112E-02 -.865E-04
0.615E+02 -.791E+02 -.145E+03 -.620E+02 0.823E+02 0.149E+03 0.562E+00 -.307E+01 -.310E+01 -.341E-03 0.315E-03 -.427E-03
-.588E+02 -.148E+03 0.606E+02 0.588E+02 0.150E+03 -.617E+02 0.947E-01 -.281E+01 0.881E+00 0.791E-04 0.873E-03 -.311E-03
0.583E+01 0.422E+02 -.319E+02 -.565E+01 -.448E+02 0.341E+02 -.168E+00 0.239E+01 -.219E+01 0.263E-04 -.818E-04 0.370E-04
0.394E+02 0.232E+02 0.310E+02 -.418E+02 -.237E+02 -.333E+02 0.228E+01 0.471E+00 0.221E+01 0.379E-04 -.385E-04 -.626E-05
-.283E+02 0.119E+02 0.466E+02 0.295E+02 -.123E+02 -.498E+02 -.110E+01 0.364E+00 0.303E+01 0.223E-04 -.785E-04 -.192E-04
-.450E+02 0.147E+02 -.253E+02 0.476E+02 -.153E+02 0.277E+02 -.232E+01 0.641E+00 -.223E+01 0.151E-04 -.462E-04 -.116E-04
0.392E+02 -.949E+01 -.371E+02 -.420E+02 0.960E+01 0.390E+02 0.262E+01 -.205E+00 -.184E+01 -.543E-04 0.238E-04 0.528E-04
-.202E+02 -.292E+02 -.418E+02 0.226E+02 0.307E+02 0.431E+02 -.234E+01 -.148E+01 -.144E+01 0.754E-05 0.943E-04 0.987E-04
0.482E+01 -.398E+02 -.122E+02 -.681E+01 0.416E+02 0.141E+02 0.194E+01 -.161E+01 -.174E+01 0.321E-04 0.147E-03 -.157E-04
0.579E+00 -.178E+02 0.450E+02 -.124E+01 0.181E+02 -.479E+02 0.756E+00 -.268E+00 0.298E+01 0.140E-04 0.916E-04 -.383E-04
-.372E+02 -.252E+02 -.103E+01 0.398E+02 0.262E+02 0.152E+01 -.281E+01 -.111E+01 -.565E+00 -.585E-04 0.455E-04 -.410E-04
-.164E+02 -.929E+02 0.235E+02 0.196E+02 0.994E+02 -.250E+02 -.335E+01 -.701E+01 0.144E+01 -.295E-03 -.505E-03 0.579E-04
-----------------------------------------------------------------------------------------------
-.264E+02 -.356E+02 -.673E+00 -.142E-13 -.284E-13 -.782E-13 0.264E+02 0.356E+02 0.673E+00 -.344E-03 -.261E-02 -.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74877 2.36717 4.88174 -0.170180 -0.211033 -0.123531
5.39858 4.94866 4.84223 0.159059 0.116718 -0.017671
2.97033 3.61046 6.49828 -0.170852 0.073337 -0.092146
2.22037 5.87639 5.15862 0.175203 0.349851 0.046359
3.30519 2.25624 5.64279 -0.148517 0.157355 0.164029
5.96227 3.42085 4.62462 0.108878 0.171121 -0.015600
2.55857 5.19119 6.63405 0.064082 0.122328 0.155161
5.52892 6.52151 4.37215 0.141438 -0.053175 -0.147940
3.38008 1.15919 6.62522 0.007438 -0.236611 0.087338
2.25461 2.03107 4.62313 -0.100142 -0.044087 -0.093655
6.46333 3.26182 3.24533 0.045076 -0.035148 -0.222650
7.00831 3.14190 5.61790 0.299082 0.005126 0.207593
1.34768 5.27368 7.48140 -0.155527 -0.101113 0.034392
3.67773 5.91395 7.30618 0.030634 0.013563 -0.065507
4.55002 7.28642 5.18378 -0.051600 0.207669 0.065925
5.16998 6.65696 2.92446 0.095635 0.029809 0.079775
6.90370 7.06144 4.64286 -0.148751 -0.072575 -0.070567
2.65241 6.74628 5.00585 -0.180958 -0.493137 0.008696
-----------------------------------------------------------------------------------
total drift: 0.012707 -0.005158 -0.001947
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2885260428 eV
energy without entropy= -90.3136888066 energy(sigma->0) = -90.29691363
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.984 0.005 4.226
2 1.235 2.975 0.005 4.215
3 1.233 2.982 0.004 4.220
4 1.246 2.935 0.010 4.191
5 0.674 0.967 0.315 1.955
6 0.675 0.974 0.317 1.966
7 0.673 0.962 0.300 1.935
8 0.687 0.977 0.204 1.868
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.153
11 0.154 0.001 0.000 0.155
12 0.155 0.001 0.000 0.156
13 0.154 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.150 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 9.18 15.77 1.16 26.11
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 157.353
User time (sec): 156.397
System time (sec): 0.956
Elapsed time (sec): 157.541
Maximum memory used (kb): 883328.
Average memory used (kb): N/A
Minor page faults: 164277
Major page faults: 0
Voluntary context switches: 2750