iterations/neb0_image09_iter121_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:07:28
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.677- 7 1.64 5 1.65
4 0.370 0.582 0.540- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.339 0.101 0.678- 5 1.48
10 0.218 0.211 0.494- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.151 0.538 0.657- 7 1.49
14 0.352 0.574 0.796- 7 1.49
15 0.323 0.884 0.416- 18 0.75
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.665 0.536- 8 1.49
18 0.304 0.853 0.481- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471885700 0.214550930 0.494066190
0.561873110 0.452084360 0.400812000
0.326924990 0.353149320 0.676506140
0.370220070 0.582300900 0.539941940
0.335203870 0.216192690 0.585201840
0.603637360 0.299298680 0.444575420
0.297244570 0.514792870 0.670595870
0.508027890 0.598863160 0.451295500
0.338784280 0.100759280 0.678463140
0.217862580 0.210607560 0.493654610
0.658889620 0.231159340 0.324889280
0.702364150 0.307241420 0.556144000
0.151133800 0.538499540 0.657111510
0.351592030 0.574332720 0.795612690
0.322611200 0.883632530 0.415740480
0.476087410 0.677749750 0.329973680
0.612226250 0.664679660 0.535514780
0.303517280 0.852623280 0.480958900
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)
0.47188570 0.21455093 0.49406619
0.56187311 0.45208436 0.40081200
0.32692499 0.35314932 0.67650614
0.37022007 0.58230090 0.53994194
0.33520387 0.21619269 0.58520184
0.60363736 0.29929868 0.44457542
0.29724457 0.51479287 0.67059587
0.50802789 0.59886316 0.45129550
0.33878428 0.10075928 0.67846314
0.21786258 0.21060756 0.49365461
0.65888962 0.23115934 0.32488928
0.70236415 0.30724142 0.55614400
0.15113380 0.53849954 0.65711151
0.35159203 0.57433272 0.79561269
0.32261120 0.88363253 0.41574048
0.47608741 0.67774975 0.32997368
0.61222625 0.66467966 0.53551478
0.30351728 0.85262328 0.48095890
position of ions in cartesian coordinates (Angst):
4.71885700 2.14550930 4.94066190
5.61873110 4.52084360 4.00812000
3.26924990 3.53149320 6.76506140
3.70220070 5.82300900 5.39941940
3.35203870 2.16192690 5.85201840
6.03637360 2.99298680 4.44575420
2.97244570 5.14792870 6.70595870
5.08027890 5.98863160 4.51295500
3.38784280 1.00759280 6.78463140
2.17862580 2.10607560 4.93654610
6.58889620 2.31159340 3.24889280
7.02364150 3.07241420 5.56144000
1.51133800 5.38499540 6.57111510
3.51592030 5.74332720 7.95612690
3.22611200 8.83632530 4.15740480
4.76087410 6.77749750 3.29973680
6.12226250 6.64679660 5.35514780
3.03517280 8.52623280 4.80958900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
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) : 0.3745878E+03 (-0.1428147E+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 = 1076.60571078
-Hartree energ DENC = -2867.93915473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08088715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01906583
eigenvalues EBANDS = -266.90353492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.58779210 eV
energy without entropy = 374.56872627 energy(sigma->0) = 374.58143682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721055E+03 (-0.3597797E+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 = 1076.60571078
-Hartree energ DENC = -2867.93915473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08088715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00376571
eigenvalues EBANDS = -638.99377002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.48225688 eV
energy without entropy = 2.47849117 energy(sigma->0) = 2.48100165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9930049E+02 (-0.9896486E+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 = 1076.60571078
-Hartree energ DENC = -2867.93915473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08088715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01451462
eigenvalues EBANDS = -738.30501327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81823746 eV
energy without entropy = -96.83275208 energy(sigma->0) = -96.82307567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4435928E+01 (-0.4426663E+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 = 1076.60571078
-Hartree energ DENC = -2867.93915473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08088715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01865361
eigenvalues EBANDS = -742.74508020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25416540 eV
energy without entropy = -101.27281901 energy(sigma->0) = -101.26038327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8655291E-01 (-0.8651538E-01)
number of electron 50.0000052 magnetization
augmentation part 2.6998614 magnetization
Broyden mixing:
rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01
rms(prec ) = 0.27734E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -2867.93915473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08088715
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01830641
eigenvalues EBANDS = -742.83128591
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34071831 eV
energy without entropy = -101.35902472 energy(sigma->0) = -101.34682045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8665633E+01 (-0.3090985E+01)
number of electron 50.0000043 magnetization
augmentation part 2.1313095 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11910E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -2969.96488585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91606379
PAW double counting = 3155.80258656 -3094.19381034
entropy T*S EENTRO = 0.01738513
eigenvalues EBANDS = -637.49328648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67508521 eV
energy without entropy = -92.69247034 energy(sigma->0) = -92.68088026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8700786E+00 (-0.1713097E+00)
number of electron 50.0000042 magnetization
augmentation part 2.0453273 magnetization
Broyden mixing:
rms(total) = 0.47971E+00 rms(broyden)= 0.47964E+00
rms(prec ) = 0.58379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1118 1.4396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -2996.36908163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09572861
PAW double counting = 4872.73945506 -4811.25570776
entropy T*S EENTRO = 0.01542606
eigenvalues EBANDS = -612.27168896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80500663 eV
energy without entropy = -91.82043269 energy(sigma->0) = -91.81014865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3771905E+00 (-0.5427248E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0640525 magnetization
Broyden mixing:
rms(total) = 0.16330E+00 rms(broyden)= 0.16329E+00
rms(prec ) = 0.22265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1952 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3012.07397532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40023111
PAW double counting = 5641.32579699 -5579.85374433
entropy T*S EENTRO = 0.01422359
eigenvalues EBANDS = -597.48121014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42781614 eV
energy without entropy = -91.44203972 energy(sigma->0) = -91.43255733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8249941E-01 (-0.1314428E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0662931 magnetization
Broyden mixing:
rms(total) = 0.42469E-01 rms(broyden)= 0.42448E-01
rms(prec ) = 0.85872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
2.4460 1.0961 1.0961 1.7056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3027.89454138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40492026
PAW double counting = 5943.38746333 -5881.96805013
entropy T*S EENTRO = 0.01420261
eigenvalues EBANDS = -582.53017339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34531672 eV
energy without entropy = -91.35951933 energy(sigma->0) = -91.35005093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.8774276E-02 (-0.4623436E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0555981 magnetization
Broyden mixing:
rms(total) = 0.30417E-01 rms(broyden)= 0.30404E-01
rms(prec ) = 0.53352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
2.4824 2.4824 0.9536 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3037.95540592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79716229
PAW double counting = 5954.84662787 -5893.44220066
entropy T*S EENTRO = 0.01454107
eigenvalues EBANDS = -572.83812908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33654245 eV
energy without entropy = -91.35108352 energy(sigma->0) = -91.34138947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4498994E-02 (-0.1335557E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0631658 magnetization
Broyden mixing:
rms(total) = 0.14463E-01 rms(broyden)= 0.14455E-01
rms(prec ) = 0.30069E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6604
2.8109 1.9404 1.9404 0.9515 1.1596 1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3039.04399708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69661006
PAW double counting = 5873.31932615 -5811.86643068
entropy T*S EENTRO = 0.01446716
eigenvalues EBANDS = -571.70187902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34104144 eV
energy without entropy = -91.35550860 energy(sigma->0) = -91.34586383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2862461E-02 (-0.2938577E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0634832 magnetization
Broyden mixing:
rms(total) = 0.11504E-01 rms(broyden)= 0.11503E-01
rms(prec ) = 0.19679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7978
3.7016 2.5633 2.0145 0.9724 1.0296 1.1514 1.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3042.10918786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79737491
PAW double counting = 5890.11532871 -5828.66012076
entropy T*S EENTRO = 0.01443762
eigenvalues EBANDS = -568.74259850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34390390 eV
energy without entropy = -91.35834152 energy(sigma->0) = -91.34871644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3904357E-02 (-0.1835588E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0604908 magnetization
Broyden mixing:
rms(total) = 0.44649E-02 rms(broyden)= 0.44605E-02
rms(prec ) = 0.87673E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8810
4.4830 2.5508 2.1932 1.5341 0.9701 1.0088 1.1539 1.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3043.83389579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81831919
PAW double counting = 5893.58368589 -5832.13069032
entropy T*S EENTRO = 0.01448401
eigenvalues EBANDS = -567.04057322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34780826 eV
energy without entropy = -91.36229227 energy(sigma->0) = -91.35263626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3440536E-02 (-0.5734547E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0605957 magnetization
Broyden mixing:
rms(total) = 0.30676E-02 rms(broyden)= 0.30659E-02
rms(prec ) = 0.51430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9365
5.5517 2.6626 2.3978 1.5927 0.9169 1.0674 1.0674 1.0858 1.0858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3044.36514114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82081309
PAW double counting = 5898.62379933 -5837.17084635
entropy T*S EENTRO = 0.01450971
eigenvalues EBANDS = -566.51524541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35124880 eV
energy without entropy = -91.36575850 energy(sigma->0) = -91.35608537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1404387E-02 (-0.1365994E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0600875 magnetization
Broyden mixing:
rms(total) = 0.32596E-02 rms(broyden)= 0.32592E-02
rms(prec ) = 0.45461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
6.0814 2.7264 2.1995 2.0113 0.9628 0.9628 1.2397 1.2397 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3044.58140141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82626590
PAW double counting = 5900.08184470 -5838.63083324
entropy T*S EENTRO = 0.01449682
eigenvalues EBANDS = -566.30388794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35265318 eV
energy without entropy = -91.36715001 energy(sigma->0) = -91.35748546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1271637E-02 (-0.3336298E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0612332 magnetization
Broyden mixing:
rms(total) = 0.20414E-02 rms(broyden)= 0.20391E-02
rms(prec ) = 0.27926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0023
6.8507 3.2097 2.5283 1.9988 1.1554 1.1554 1.1875 0.9516 0.9516 1.0181
1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3044.38413361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81014472
PAW double counting = 5891.41367842 -5829.95946191
entropy T*S EENTRO = 0.01446584
eigenvalues EBANDS = -566.48948025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35392482 eV
energy without entropy = -91.36839066 energy(sigma->0) = -91.35874677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2505853E-03 (-0.4217662E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0611506 magnetization
Broyden mixing:
rms(total) = 0.13337E-02 rms(broyden)= 0.13335E-02
rms(prec ) = 0.17496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.0292 3.3135 2.5372 2.0933 1.1081 1.1081 1.4170 1.1432 1.1432 0.9435
0.9435 0.7513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3044.41770231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81184964
PAW double counting = 5893.46998534 -5832.01660371
entropy T*S EENTRO = 0.01448081
eigenvalues EBANDS = -566.45704715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35417541 eV
energy without entropy = -91.36865622 energy(sigma->0) = -91.35900234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2132548E-03 (-0.5086613E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0610795 magnetization
Broyden mixing:
rms(total) = 0.11273E-02 rms(broyden)= 0.11265E-02
rms(prec ) = 0.14377E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
7.2655 3.9394 2.4916 2.4916 1.7675 1.1382 1.1382 1.0605 1.0605 0.8971
0.8971 0.9268 0.9268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3044.39145854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81078428
PAW double counting = 5893.51125051 -5832.05778920
entropy T*S EENTRO = 0.01449046
eigenvalues EBANDS = -566.48252816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35438866 eV
energy without entropy = -91.36887912 energy(sigma->0) = -91.35921881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1175328E-03 (-0.1097298E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0609642 magnetization
Broyden mixing:
rms(total) = 0.57015E-03 rms(broyden)= 0.57007E-03
rms(prec ) = 0.73037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0180
7.6100 4.2936 2.6992 2.4052 1.9161 1.0170 1.0170 1.1616 1.1616 1.0929
1.0929 0.9342 0.9251 0.9251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3044.38227017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81075676
PAW double counting = 5893.84909737 -5832.39583892
entropy T*S EENTRO = 0.01448593
eigenvalues EBANDS = -566.49159915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35450619 eV
energy without entropy = -91.36899213 energy(sigma->0) = -91.35933484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3755312E-04 (-0.1558916E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0608280 magnetization
Broyden mixing:
rms(total) = 0.31593E-03 rms(broyden)= 0.31515E-03
rms(prec ) = 0.42057E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0018
7.7175 4.5252 2.6299 2.6299 1.7499 0.9613 0.9613 1.3933 1.2129 1.2129
1.1680 1.1680 0.9235 0.9235 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3044.39994905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81199306
PAW double counting = 5894.36986244 -5832.91683261
entropy T*S EENTRO = 0.01448142
eigenvalues EBANDS = -566.47496099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35454375 eV
energy without entropy = -91.36902517 energy(sigma->0) = -91.35937089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.2058070E-04 (-0.2925390E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0608376 magnetization
Broyden mixing:
rms(total) = 0.21009E-03 rms(broyden)= 0.21006E-03
rms(prec ) = 0.27236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0219
7.8870 4.8015 2.7057 2.7057 2.0429 1.8170 0.9942 0.9942 1.2100 1.2100
1.1362 1.1362 0.9316 0.9316 0.9233 0.9233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3044.39128279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81145855
PAW double counting = 5894.40540492 -5832.95233693
entropy T*S EENTRO = 0.01448333
eigenvalues EBANDS = -566.48315337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35456433 eV
energy without entropy = -91.36904765 energy(sigma->0) = -91.35939210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.7136387E-05 (-0.1915332E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0608376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1076.60571078
-Hartree energ DENC = -3044.39431114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81166386
PAW double counting = 5894.57491480 -5833.12187269
entropy T*S EENTRO = 0.01448511
eigenvalues EBANDS = -566.48031338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35457146 eV
energy without entropy = -91.36905658 energy(sigma->0) = -91.35939984
--------------------------------------------------------------------------------------------------------
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 -79.6907 2 -79.7010 3 -79.7188 4 -79.7332 5 -93.1425
6 -93.1345 7 -93.1510 8 -93.1496 9 -39.6882 10 -39.6602
11 -39.6986 12 -39.6428 13 -39.6941 14 -39.6894 15 -40.4259
16 -39.6925 17 -39.6709 18 -40.4350
E-fermi : -5.7284 XC(G=0): -2.5966 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3185 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.762 20.568 0.052 0.026 -0.003 -0.066 -0.033 0.004
-0.041 0.052 -10.248 0.013 -0.037 12.659 -0.017 0.049
-0.020 0.026 0.013 -10.255 0.065 -0.017 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.344 0.049 -0.087 12.787
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0.026 -0.033 -0.017 12.668 -0.087 0.023 -15.569 0.117
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.144 0.069 -0.009 0.058 0.028 -0.003
0.575 0.140 0.133 0.066 -0.008 0.027 0.013 -0.002
0.144 0.133 2.264 -0.029 0.073 0.278 -0.018 0.051
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-0.003 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 84.81568 1243.05045 -251.26253 -66.42504 -57.81728 -732.08984
Hartree 793.23181 1693.87048 557.28886 -50.74570 -37.83435 -473.60596
E(xc) -204.61658 -204.03952 -204.70538 -0.02929 -0.10196 -0.64762
Local -1458.60105 -3497.09135 -891.14348 116.86543 91.64445 1180.60458
n-local 15.09907 14.44863 14.87550 -0.06485 0.30973 0.76558
augment 7.63180 6.97695 7.88811 0.02881 0.06259 0.79285
Kinetic 751.88252 732.70707 756.44015 0.17547 3.52803 24.06603
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0237082 -2.5442439 -3.0857079 -0.1951631 -0.2087914 -0.1143871
in kB -4.8445167 -4.0763299 -4.9438512 -0.3126860 -0.3345209 -0.1832683
external PRESSURE = -4.6215659 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.187E+03 0.587E+02 0.359E+02 -.204E+03 -.670E+02 -.915E+00 0.168E+02 0.833E+01 0.574E-04 0.115E-03 0.118E-03
-.120E+03 -.417E+02 0.168E+03 0.122E+03 0.428E+02 -.187E+03 -.220E+01 -.108E+01 0.188E+02 0.159E-03 0.183E-03 -.119E-03
0.739E+02 0.557E+02 -.191E+03 -.696E+02 -.608E+02 0.210E+03 -.421E+01 0.508E+01 -.190E+02 -.675E-04 -.415E-05 0.286E-03
0.935E+02 -.156E+03 0.193E+02 -.106E+03 0.166E+03 -.280E+02 0.127E+02 -.988E+01 0.860E+01 0.177E-03 0.733E-04 0.541E-04
0.113E+03 0.141E+03 -.234E+02 -.116E+03 -.143E+03 0.234E+02 0.257E+01 0.231E+01 0.310E-01 0.187E-03 0.167E-03 0.844E-04
-.168E+03 0.783E+02 0.405E+02 0.172E+03 -.792E+02 -.403E+02 -.328E+01 0.940E+00 -.114E+00 -.217E-03 -.901E-04 0.774E-04
0.110E+03 -.899E+02 -.130E+03 -.112E+03 0.915E+02 0.132E+03 0.176E+01 -.161E+01 -.214E+01 0.650E-04 -.228E-03 0.160E-03
-.796E+02 -.154E+03 0.574E+02 0.813E+02 0.156E+03 -.581E+02 -.181E+01 -.290E+01 0.761E+00 0.342E-04 0.269E-04 -.848E-05
0.837E+01 0.405E+02 -.320E+02 -.829E+01 -.430E+02 0.341E+02 -.797E-01 0.250E+01 -.202E+01 -.242E-04 -.192E-04 0.242E-04
0.458E+02 0.164E+02 0.253E+02 -.483E+02 -.166E+02 -.273E+02 0.249E+01 0.127E+00 0.195E+01 -.689E-05 0.547E-05 0.291E-04
-.298E+02 0.256E+02 0.394E+02 0.310E+02 -.271E+02 -.420E+02 -.119E+01 0.148E+01 0.261E+01 0.185E-04 -.110E-04 -.468E-04
-.458E+02 0.716E+01 -.283E+02 0.479E+02 -.703E+01 0.307E+02 -.208E+01 -.168E+00 -.234E+01 0.139E-04 0.254E-04 0.334E-04
0.513E+02 -.149E+02 -.865E+01 -.545E+02 0.155E+02 0.835E+01 0.314E+01 -.509E+00 0.290E+00 -.191E-04 -.154E-04 0.567E-04
-.511E+01 -.247E+02 -.484E+02 0.628E+01 0.259E+02 0.511E+02 -.116E+01 -.127E+01 -.268E+01 0.386E-05 0.132E-04 0.375E-04
0.442E+01 -.128E+02 0.278E+02 -.309E+01 0.150E+02 -.324E+02 -.130E+01 -.211E+01 0.447E+01 0.352E-04 -.721E-05 0.458E-04
0.127E+01 -.322E+02 0.428E+02 -.197E+01 0.340E+02 -.454E+02 0.702E+00 -.172E+01 0.266E+01 0.228E-04 0.351E-04 -.270E-04
-.396E+02 -.321E+02 -.191E+02 0.418E+02 0.335E+02 0.209E+02 -.219E+01 -.139E+01 -.177E+01 -.186E-04 0.111E-05 0.341E-05
0.170E+02 -.200E+01 -.121E+02 -.184E+02 -.174E+00 0.167E+02 0.132E+01 0.214E+01 -.445E+01 0.515E-04 0.253E-04 0.145E-07
-----------------------------------------------------------------------------------------------
-.426E+01 -.873E+01 -.140E+02 -.746E-13 0.622E-13 -.462E-13 0.422E+01 0.870E+01 0.140E+02 0.473E-03 0.296E-03 0.809E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71886 2.14551 4.94066 0.010305 -0.010270 0.017317
5.61873 4.52084 4.00812 0.023095 0.014789 -0.010358
3.26925 3.53149 6.76506 0.016641 -0.049308 -0.006013
3.70220 5.82301 5.39942 0.062219 0.045901 -0.057881
3.35204 2.16193 5.85202 -0.006479 0.019190 0.025045
6.03637 2.99299 4.44575 -0.009844 -0.000089 0.003904
2.97245 5.14793 6.70596 -0.022562 -0.005912 0.033027
5.08028 5.98863 4.51296 -0.047434 -0.019456 0.032369
3.38784 1.00759 6.78463 0.009764 -0.003474 0.000307
2.17863 2.10608 4.93655 0.001153 -0.013312 -0.006873
6.58890 2.31159 3.24889 0.004860 -0.002726 0.013123
7.02364 3.07241 5.56144 -0.000894 -0.035753 -0.011095
1.51134 5.38500 6.57112 -0.011448 0.010195 -0.013732
3.51592 5.74333 7.95613 0.010572 -0.005994 -0.004178
3.22611 8.83633 4.15740 0.027372 0.102754 -0.119840
4.76087 6.77750 3.29974 -0.003407 0.010713 0.003913
6.12226 6.64680 5.35515 -0.010472 -0.026557 -0.019305
3.03517 8.52623 4.80959 -0.053440 -0.030693 0.120268
-----------------------------------------------------------------------------------
total drift: -0.039502 -0.034994 -0.005358
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3545714642 eV
energy without entropy= -91.3690565784 energy(sigma->0) = -91.35939984
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.216
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.213
4 1.236 2.975 0.005 4.215
5 0.673 0.955 0.304 1.932
6 0.672 0.956 0.306 1.935
7 0.673 0.958 0.307 1.937
8 0.672 0.955 0.304 1.932
9 0.152 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.593
User time (sec): 155.769
System time (sec): 0.824
Elapsed time (sec): 156.763
Maximum memory used (kb): 888804.
Average memory used (kb): N/A
Minor page faults: 161252
Major page faults: 0
Voluntary context switches: 4213