./iterations/neb0_image02_iter68_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 2024.09.29 23:39:04
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 0.468 0.236 0.476- 5 1.64 6 1.64
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.331 0.376 0.662- 5 1.64 7 1.64
4 0.280 0.635 0.600- 18 0.98 7 1.65
5 0.330 0.244 0.564- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.529 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.323 0.123 0.650- 5 1.49
10 0.213 0.252 0.471- 5 1.49
11 0.666 0.260 0.322- 6 1.48
12 0.683 0.355 0.550- 6 1.49
13 0.121 0.497 0.737- 7 1.49
14 0.340 0.557 0.838- 7 1.49
15 0.387 0.678 0.357- 8 1.49
16 0.615 0.698 0.274- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.711 0.616- 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)
0.468342130 0.236486080 0.476022980
0.543146620 0.474626200 0.374482650
0.331116840 0.375598540 0.661848530
0.280478250 0.634661320 0.599838750
0.329678580 0.243846640 0.563881090
0.595657460 0.330663890 0.431665660
0.266757000 0.517336590 0.714595180
0.529329770 0.638663780 0.380250270
0.323190180 0.122643490 0.649601200
0.213292100 0.251734480 0.471494540
0.666309110 0.260273220 0.321682870
0.682664370 0.354533730 0.550327000
0.121301720 0.496637940 0.737021000
0.340127990 0.556697040 0.838474720
0.387111320 0.678018440 0.357153380
0.615264430 0.697839570 0.274231940
0.576966250 0.691129510 0.512416310
0.339352010 0.711127510 0.616069910
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)
0.46834213 0.23648608 0.47602298
0.54314662 0.47462620 0.37448265
0.33111684 0.37559854 0.66184853
0.28047825 0.63466132 0.59983875
0.32967858 0.24384664 0.56388109
0.59565746 0.33066389 0.43166566
0.26675700 0.51733659 0.71459518
0.52932977 0.63866378 0.38025027
0.32319018 0.12264349 0.64960120
0.21329210 0.25173448 0.47149454
0.66630911 0.26027322 0.32168287
0.68266437 0.35453373 0.55032700
0.12130172 0.49663794 0.73702100
0.34012799 0.55669704 0.83847472
0.38711132 0.67801844 0.35715338
0.61526443 0.69783957 0.27423194
0.57696625 0.69112951 0.51241631
0.33935201 0.71112751 0.61606991
position of ions in cartesian coordinates (Angst):
4.68342130 2.36486080 4.76022980
5.43146620 4.74626200 3.74482650
3.31116840 3.75598540 6.61848530
2.80478250 6.34661320 5.99838750
3.29678580 2.43846640 5.63881090
5.95657460 3.30663890 4.31665660
2.66757000 5.17336590 7.14595180
5.29329770 6.38663780 3.80250270
3.23190180 1.22643490 6.49601200
2.13292100 2.51734480 4.71494540
6.66309110 2.60273220 3.21682870
6.82664370 3.54533730 5.50327000
1.21301720 4.96637940 7.37021000
3.40127990 5.56697040 8.38474720
3.87111320 6.78018440 3.57153380
6.15264430 6.97839570 2.74231940
5.76966250 6.91129510 5.12416310
3.39352010 7.11127510 6.16069910
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
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) : 0.3679945E+03 (-0.1429453E+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 = 910.14620705
-Hartree energ DENC = -2704.57699038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91192108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00306824
eigenvalues EBANDS = -270.20839939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.99448811 eV
energy without entropy = 367.99755635 energy(sigma->0) = 367.99551085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3633482E+03 (-0.3486173E+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 = 910.14620705
-Hartree energ DENC = -2704.57699038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91192108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00441224
eigenvalues EBANDS = -633.56405724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.64631073 eV
energy without entropy = 4.64189850 energy(sigma->0) = 4.64483999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1003292E+03 (-0.9999468E+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 = 910.14620705
-Hartree energ DENC = -2704.57699038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91192108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01899969
eigenvalues EBANDS = -733.90781192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68285650 eV
energy without entropy = -95.70185619 energy(sigma->0) = -95.68918973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4477747E+01 (-0.4467681E+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 = 910.14620705
-Hartree energ DENC = -2704.57699038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91192108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02736687
eigenvalues EBANDS = -738.39392591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.16060330 eV
energy without entropy = -100.18797017 energy(sigma->0) = -100.16972559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8685031E-01 (-0.8680837E-01)
number of electron 49.9999954 magnetization
augmentation part 2.6707814 magnetization
Broyden mixing:
rms(total) = 0.22232E+01 rms(broyden)= 0.22222E+01
rms(prec ) = 0.27332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2704.57699038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91192108
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02689124
eigenvalues EBANDS = -738.48030059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24745362 eV
energy without entropy = -100.27434486 energy(sigma->0) = -100.25641737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8596405E+01 (-0.3093953E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1098691 magnetization
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01
rms(prec ) = 0.13034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2807.54159145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64489972
PAW double counting = 3107.65130401 -3046.06481199
entropy T*S EENTRO = 0.02052594
eigenvalues EBANDS = -632.14273328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65104881 eV
energy without entropy = -91.67157475 energy(sigma->0) = -91.65789079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8253750E+00 (-0.1817530E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0225900 magnetization
Broyden mixing:
rms(total) = 0.48344E+00 rms(broyden)= 0.48338E+00
rms(prec ) = 0.59111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
1.1371 1.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2833.87609228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73127457
PAW double counting = 4738.00474963 -4676.53458749
entropy T*S EENTRO = 0.01961972
eigenvalues EBANDS = -606.95199617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82567377 eV
energy without entropy = -90.84529349 energy(sigma->0) = -90.83221368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3879983E+00 (-0.5618937E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0455282 magnetization
Broyden mixing:
rms(total) = 0.16859E+00 rms(broyden)= 0.16858E+00
rms(prec ) = 0.23093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2049 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2849.04355904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96904150
PAW double counting = 5451.01016450 -5389.54259301
entropy T*S EENTRO = 0.01882551
eigenvalues EBANDS = -592.63091316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43767547 eV
energy without entropy = -90.45650098 energy(sigma->0) = -90.44395064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8982297E-01 (-0.1401795E-01)
number of electron 49.9999964 magnetization
augmentation part 2.0489859 magnetization
Broyden mixing:
rms(total) = 0.43481E-01 rms(broyden)= 0.43458E-01
rms(prec ) = 0.87435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5042
2.3584 1.1092 1.1092 1.4400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2865.31653929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00564381
PAW double counting = 5760.86313503 -5699.45119430
entropy T*S EENTRO = 0.01870565
eigenvalues EBANDS = -577.24896164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34785251 eV
energy without entropy = -90.36655816 energy(sigma->0) = -90.35408772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6495045E-02 (-0.4555962E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0381359 magnetization
Broyden mixing:
rms(total) = 0.31886E-01 rms(broyden)= 0.31873E-01
rms(prec ) = 0.55243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5359
2.2752 2.2752 0.9031 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2874.08101726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36835502
PAW double counting = 5794.16416902 -5732.76557359
entropy T*S EENTRO = 0.01841857
eigenvalues EBANDS = -568.82706746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34135746 eV
energy without entropy = -90.35977603 energy(sigma->0) = -90.34749698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3596097E-02 (-0.6988027E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0400377 magnetization
Broyden mixing:
rms(total) = 0.15278E-01 rms(broyden)= 0.15276E-01
rms(prec ) = 0.34080E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
2.6967 1.9866 1.0821 1.0821 1.2122 1.2122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2875.48992819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33744570
PAW double counting = 5744.27254930 -5682.84221815
entropy T*S EENTRO = 0.01834169
eigenvalues EBANDS = -567.42250214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34495356 eV
energy without entropy = -90.36329525 energy(sigma->0) = -90.35106745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3326145E-02 (-0.6909765E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0442484 magnetization
Broyden mixing:
rms(total) = 0.12619E-01 rms(broyden)= 0.12609E-01
rms(prec ) = 0.23311E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5355
2.6551 2.6551 0.9591 1.1452 1.1452 1.0945 1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2877.92410982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40470788
PAW double counting = 5740.56090607 -5679.11689593
entropy T*S EENTRO = 0.01837335
eigenvalues EBANDS = -565.07261951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34827970 eV
energy without entropy = -90.36665306 energy(sigma->0) = -90.35440415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2975820E-02 (-0.1259721E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0438083 magnetization
Broyden mixing:
rms(total) = 0.80967E-02 rms(broyden)= 0.80960E-02
rms(prec ) = 0.15191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6820
3.5418 2.4796 2.1510 0.9312 1.0878 1.0878 1.0886 1.0886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2878.76607804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38362939
PAW double counting = 5719.00265110 -5657.55369810
entropy T*S EENTRO = 0.01828271
eigenvalues EBANDS = -564.21740083
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35125552 eV
energy without entropy = -90.36953823 energy(sigma->0) = -90.35734976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3011083E-02 (-0.1476313E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0421736 magnetization
Broyden mixing:
rms(total) = 0.56171E-02 rms(broyden)= 0.56137E-02
rms(prec ) = 0.91787E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7337
4.4322 2.4453 2.4453 1.1463 1.1463 1.0680 0.8947 1.0127 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2880.31165452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42520072
PAW double counting = 5733.40881063 -5671.96140459
entropy T*S EENTRO = 0.01819256
eigenvalues EBANDS = -562.71476966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35426661 eV
energy without entropy = -90.37245917 energy(sigma->0) = -90.36033079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2558773E-02 (-0.4916897E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0412057 magnetization
Broyden mixing:
rms(total) = 0.40463E-02 rms(broyden)= 0.40447E-02
rms(prec ) = 0.59881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7799
5.2613 2.6959 2.2404 1.4969 1.0602 1.0602 1.0895 1.0895 0.9025 0.9025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2880.80412185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43536772
PAW double counting = 5737.10681133 -5675.66246876
entropy T*S EENTRO = 0.01819930
eigenvalues EBANDS = -562.23197136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35682538 eV
energy without entropy = -90.37502468 energy(sigma->0) = -90.36289181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1176293E-02 (-0.4951532E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0427659 magnetization
Broyden mixing:
rms(total) = 0.32018E-02 rms(broyden)= 0.31989E-02
rms(prec ) = 0.45437E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8432
5.7245 2.8077 2.6807 1.7283 1.0182 1.0182 1.1503 1.1503 1.1316 0.9750
0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2880.71085525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42106015
PAW double counting = 5731.40442872 -5669.95614348
entropy T*S EENTRO = 0.01819278
eigenvalues EBANDS = -562.31604283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35800167 eV
energy without entropy = -90.37619445 energy(sigma->0) = -90.36406593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.8867843E-03 (-0.1818756E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0427665 magnetization
Broyden mixing:
rms(total) = 0.15197E-02 rms(broyden)= 0.15188E-02
rms(prec ) = 0.20718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8460
6.3858 3.0635 2.5310 2.0234 1.0111 1.0111 1.1322 1.1322 1.1418 0.9243
0.9243 0.8712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2880.81643743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42290631
PAW double counting = 5733.96377212 -5672.51582893
entropy T*S EENTRO = 0.01817023
eigenvalues EBANDS = -562.21282900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35888846 eV
energy without entropy = -90.37705869 energy(sigma->0) = -90.36494520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1959606E-03 (-0.3509280E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0427451 magnetization
Broyden mixing:
rms(total) = 0.10317E-02 rms(broyden)= 0.10313E-02
rms(prec ) = 0.14181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9402
6.8235 3.7092 2.6449 2.2922 1.6371 1.1152 1.1152 1.0695 1.0695 0.8990
0.8990 0.9740 0.9740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2880.77119725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41994495
PAW double counting = 5733.42696372 -5671.97862998
entropy T*S EENTRO = 0.01816874
eigenvalues EBANDS = -562.25569285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35908442 eV
energy without entropy = -90.37725316 energy(sigma->0) = -90.36514066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.2184552E-03 (-0.3324404E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0424905 magnetization
Broyden mixing:
rms(total) = 0.54636E-03 rms(broyden)= 0.54598E-03
rms(prec ) = 0.74856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9314
7.3796 3.9837 2.6393 2.2950 1.6649 0.9902 0.9902 1.1044 1.1044 1.0579
1.0579 0.9908 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2880.77458320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42034005
PAW double counting = 5734.57124647 -5673.12327078
entropy T*S EENTRO = 0.01815744
eigenvalues EBANDS = -562.25255110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35930287 eV
energy without entropy = -90.37746032 energy(sigma->0) = -90.36535535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4221069E-04 (-0.3566407E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0424333 magnetization
Broyden mixing:
rms(total) = 0.39531E-03 rms(broyden)= 0.39524E-03
rms(prec ) = 0.53436E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9776
7.5844 4.2388 2.5667 2.2786 2.2786 0.9975 0.9975 1.1631 1.1631 1.2804
1.1185 1.1185 0.9818 0.9485 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2880.76396937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42005875
PAW double counting = 5734.52654873 -5673.07870660
entropy T*S EENTRO = 0.01816149
eigenvalues EBANDS = -562.26279633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35934508 eV
energy without entropy = -90.37750657 energy(sigma->0) = -90.36539891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 405
total energy-change (2. order) :-0.5175822E-04 (-0.1226612E-05)
number of electron 49.9999964 magnetization
augmentation part 2.0424607 magnetization
Broyden mixing:
rms(total) = 0.28345E-03 rms(broyden)= 0.28309E-03
rms(prec ) = 0.37248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
7.7180 4.6291 2.6204 2.6204 2.1683 1.6933 0.9985 0.9985 1.1135 1.1135
1.0940 1.0940 0.9478 0.9478 0.8639 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2880.75086425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41959901
PAW double counting = 5733.97557028 -5672.52772392
entropy T*S EENTRO = 0.01816883
eigenvalues EBANDS = -562.27550504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35939684 eV
energy without entropy = -90.37756567 energy(sigma->0) = -90.36545312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7352541E-05 (-0.2277291E-06)
number of electron 49.9999964 magnetization
augmentation part 2.0424607 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 910.14620705
-Hartree energ DENC = -2880.74652006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41931556
PAW double counting = 5733.86174086 -5672.41383984
entropy T*S EENTRO = 0.01816467
eigenvalues EBANDS = -562.27962362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35940419 eV
energy without entropy = -90.37756886 energy(sigma->0) = -90.36545908
--------------------------------------------------------------------------------------------------------
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 -79.6541 2 -79.6267 3 -79.6641 4 -79.6929 5 -93.1214
6 -93.0623 7 -93.0071 8 -92.6988 9 -39.6918 10 -39.6586
11 -39.6294 12 -39.6008 13 -39.5522 14 -39.6669 15 -39.5779
16 -39.5856 17 -39.7229 18 -43.9515
E-fermi : -5.7469 XC(G=0): -2.6438 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2331 2.00000
2 -24.0067 2.00000
3 -23.6337 2.00000
4 -23.3207 2.00000
5 -14.0478 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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-16.753 20.556 0.060 0.027 -0.007 -0.076 -0.034 0.009
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-0.021 0.027 0.012 -10.245 0.061 -0.016 12.655 -0.081
0.006 -0.007 -0.037 0.061 -10.336 0.049 -0.081 12.776
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0.026 -0.034 -0.016 12.655 -0.081 0.021 -15.551 0.109
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total augmentation occupancy for first ion, spin component: 1
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0.166 0.154 2.275 -0.024 0.073 0.285 -0.016 0.051
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-0.008 -0.004 0.051 -0.084 0.407 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.21184 1071.37199 -132.01605 -53.27130 -42.18149 -589.24362
Hartree 733.36108 1462.54050 684.85685 -58.72050 -29.81377 -434.72892
E(xc) -204.32522 -203.37564 -204.44511 0.10221 0.02620 -0.25923
Local -1290.12770 -3078.28089 -1148.49191 120.73709 73.30983 1015.80667
n-local 17.18737 16.59479 15.91671 0.42934 -0.50019 -0.24430
augment 7.56235 5.99544 8.21609 -0.65400 -0.04609 0.23630
Kinetic 754.86834 714.53386 765.90732 -8.60214 -1.33657 7.89189
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1525594 -3.0868837 -2.5230529 0.0207014 -0.5420787 -0.5412045
in kB -5.0509592 -4.9457351 -4.0423782 0.0331673 -0.8685063 -0.8671056
external PRESSURE = -4.6796908 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
-----------------------------------------------------------------------------------------------
-.365E+02 0.190E+03 0.615E+02 0.389E+02 -.209E+03 -.701E+02 -.242E+01 0.194E+02 0.862E+01 0.212E-03 -.614E-03 0.352E-03
-.526E+02 -.432E+02 0.135E+03 0.450E+02 0.393E+02 -.148E+03 0.760E+01 0.401E+01 0.129E+02 0.611E-03 0.537E-03 0.619E-03
0.195E+02 0.533E+02 -.139E+03 -.679E+01 -.551E+02 0.148E+03 -.126E+02 0.187E+01 -.920E+01 0.241E-04 -.333E-03 0.369E-03
0.102E+03 -.143E+03 0.420E+02 -.124E+03 0.136E+03 -.712E+02 0.220E+02 0.779E+01 0.293E+02 -.809E-03 0.294E-03 -.525E-03
0.115E+03 0.135E+03 -.549E+01 -.118E+03 -.137E+03 0.532E+01 0.280E+01 0.215E+01 0.232E+00 -.529E-03 -.134E-03 0.558E-03
-.166E+03 0.633E+02 0.244E+02 0.169E+03 -.638E+02 -.240E+02 -.350E+01 0.565E+00 -.369E+00 0.102E-02 -.111E-02 0.517E-03
0.834E+02 -.370E+02 -.150E+03 -.852E+02 0.387E+02 0.153E+03 0.174E+01 -.188E+01 -.259E+01 -.266E-04 0.503E-03 -.605E-03
-.287E+02 -.144E+03 0.463E+02 0.285E+02 0.148E+03 -.467E+02 0.123E+00 -.372E+01 0.383E+00 -.759E-04 0.171E-02 0.152E-03
0.111E+02 0.424E+02 -.267E+02 -.113E+02 -.450E+02 0.285E+02 0.140E+00 0.258E+01 -.185E+01 -.621E-04 -.623E-04 0.262E-04
0.448E+02 0.138E+02 0.277E+02 -.473E+02 -.136E+02 -.297E+02 0.247E+01 -.171E+00 0.197E+01 -.579E-04 -.514E-04 0.813E-04
-.333E+02 0.256E+02 0.348E+02 0.349E+02 -.272E+02 -.372E+02 -.152E+01 0.151E+01 0.239E+01 0.104E-03 -.143E-03 -.702E-05
-.430E+02 0.150E+01 -.309E+02 0.449E+02 -.102E+01 0.334E+02 -.183E+01 -.505E+00 -.251E+01 0.101E-03 -.623E-04 0.644E-04
0.486E+02 0.912E+00 -.205E+02 -.517E+02 -.136E+01 0.210E+02 0.312E+01 0.424E+00 -.471E+00 -.309E-04 0.473E-05 -.100E-04
-.118E+02 -.151E+02 -.468E+02 0.133E+02 0.159E+02 0.494E+02 -.154E+01 -.803E+00 -.261E+01 0.340E-05 0.361E-04 0.277E-04
0.282E+02 -.254E+02 0.243E+02 -.311E+02 0.262E+02 -.247E+02 0.301E+01 -.793E+00 0.458E+00 0.123E-04 0.155E-03 0.593E-04
-.245E+02 -.257E+02 0.308E+02 0.263E+02 0.269E+02 -.330E+02 -.180E+01 -.125E+01 0.223E+01 -.187E-05 0.155E-03 0.917E-05
-.249E+02 -.288E+02 -.243E+02 0.258E+02 0.299E+02 0.269E+02 -.101E+01 -.106E+01 -.264E+01 -.374E-04 0.121E-03 -.180E-04
-.437E+02 -.870E+02 -.185E+02 0.483E+02 0.930E+02 0.196E+02 -.477E+01 -.641E+01 -.113E+01 -.465E-03 -.482E-03 -.144E-03
-----------------------------------------------------------------------------------------------
-.120E+02 -.237E+02 -.351E+02 -.213E-13 -.853E-13 0.249E-13 0.119E+02 0.237E+02 0.351E+02 -.105E-04 0.515E-03 0.153E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68342 2.36486 4.76023 -0.038543 -0.014274 0.027460
5.43147 4.74626 3.74483 -0.037854 0.090019 -0.025659
3.31117 3.75599 6.61849 0.044275 0.020844 0.017228
2.80478 6.34661 5.99839 0.229831 0.524598 0.005906
3.29679 2.43847 5.63881 -0.010951 0.077090 0.055613
5.95657 3.30664 4.31666 -0.011306 0.056652 -0.008919
2.66757 5.17337 7.14595 -0.075773 -0.178633 0.169565
5.29330 6.38664 3.80250 -0.037871 0.003502 -0.075328
3.23190 1.22643 6.49601 0.015861 -0.045910 -0.009611
2.13292 2.51734 4.71495 -0.007010 -0.018924 -0.038747
6.66309 2.60273 3.21683 0.015972 -0.035171 0.030796
6.82664 3.54534 5.50327 0.033074 -0.025131 -0.007034
1.21302 4.96638 7.37021 -0.005345 -0.020816 0.042922
3.40128 5.56697 8.38475 -0.033559 -0.014358 -0.035518
3.87111 6.78018 3.57153 0.144611 -0.018526 -0.020460
6.15264 6.97840 2.74232 0.062016 0.023213 -0.067413
5.76966 6.91130 5.12416 -0.064676 -0.024045 -0.000340
3.39352 7.11128 6.16070 -0.222752 -0.400129 -0.060459
-----------------------------------------------------------------------------------
total drift: -0.008525 -0.028346 0.003818
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3594041940 eV
energy without entropy= -90.3775688600 energy(sigma->0) = -90.36545908
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.213
2 1.232 2.980 0.005 4.217
3 1.234 2.979 0.004 4.217
4 1.244 2.947 0.010 4.201
5 0.671 0.957 0.307 1.936
6 0.671 0.959 0.309 1.939
7 0.673 0.964 0.303 1.940
8 0.686 0.976 0.204 1.867
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 158.808
User time (sec): 158.017
System time (sec): 0.792
Elapsed time (sec): 159.385
Maximum memory used (kb): 892680.
Average memory used (kb): N/A
Minor page faults: 134504
Major page faults: 0
Voluntary context switches: 4800