./iterations/neb0_image09_iter197_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 05:41:04
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 0.472 0.216 0.494- 5 1.64 6 1.64
2 0.569 0.452 0.402- 6 1.64 8 1.65
3 0.323 0.350 0.677- 7 1.64 5 1.65
4 0.375 0.578 0.543- 8 1.64 7 1.65
5 0.333 0.215 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.606 0.298 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.299 0.512 0.673- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.511 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.335 0.097 0.672- 5 1.49
10 0.218 0.212 0.487- 5 1.49
11 0.659 0.229 0.324- 6 1.48
12 0.705 0.301 0.556- 6 1.49
13 0.154 0.542 0.659- 7 1.49
14 0.356 0.568 0.799- 7 1.49
15 0.318 0.908 0.428- 18 0.76
16 0.474 0.675 0.332- 8 1.48
17 0.615 0.666 0.534- 8 1.49
18 0.286 0.856 0.472- 15 0.76
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471960930 0.216094440 0.493992280
0.568860410 0.451898130 0.402098390
0.323059630 0.349500180 0.677045450
0.375352000 0.578139020 0.542960430
0.333463310 0.215183430 0.581861770
0.605882240 0.297689790 0.444561660
0.299370870 0.511976300 0.673298550
0.510954910 0.597397210 0.452485360
0.335200420 0.096793430 0.671535700
0.218228360 0.212470850 0.487165430
0.659431120 0.229183570 0.324450750
0.704677360 0.301317390 0.555920870
0.154255050 0.541510840 0.659437960
0.356421270 0.568329880 0.798507150
0.318333440 0.907812600 0.427516010
0.474194690 0.674799000 0.331610040
0.614916830 0.666239200 0.534309750
0.285523260 0.856182700 0.472300140
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)
0.47196093 0.21609444 0.49399228
0.56886041 0.45189813 0.40209839
0.32305963 0.34950018 0.67704545
0.37535200 0.57813902 0.54296043
0.33346331 0.21518343 0.58186177
0.60588224 0.29768979 0.44456166
0.29937087 0.51197630 0.67329855
0.51095491 0.59739721 0.45248536
0.33520042 0.09679343 0.67153570
0.21822836 0.21247085 0.48716543
0.65943112 0.22918357 0.32445075
0.70467736 0.30131739 0.55592087
0.15425505 0.54151084 0.65943796
0.35642127 0.56832988 0.79850715
0.31833344 0.90781260 0.42751601
0.47419469 0.67479900 0.33161004
0.61491683 0.66623920 0.53430975
0.28552326 0.85618270 0.47230014
position of ions in cartesian coordinates (Angst):
4.71960930 2.16094440 4.93992280
5.68860410 4.51898130 4.02098390
3.23059630 3.49500180 6.77045450
3.75352000 5.78139020 5.42960430
3.33463310 2.15183430 5.81861770
6.05882240 2.97689790 4.44561660
2.99370870 5.11976300 6.73298550
5.10954910 5.97397210 4.52485360
3.35200420 0.96793430 6.71535700
2.18228360 2.12470850 4.87165430
6.59431120 2.29183570 3.24450750
7.04677360 3.01317390 5.55920870
1.54255050 5.41510840 6.59437960
3.56421270 5.68329880 7.98507150
3.18333440 9.07812600 4.27516010
4.74194690 6.74799000 3.31610040
6.14916830 6.66239200 5.34309750
2.85523260 8.56182700 4.72300140
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1336
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740866E+03 (-0.1428014E+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 = 1068.70176922
-Hartree energ DENC = -2860.29723384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04735280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01955997
eigenvalues EBANDS = -267.10970143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.08656470 eV
energy without entropy = 374.06700473 energy(sigma->0) = 374.08004471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708425E+03 (-0.3581516E+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 = 1068.70176922
-Hartree energ DENC = -2860.29723384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04735280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146871
eigenvalues EBANDS = -637.93415935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24401553 eV
energy without entropy = 3.24254682 energy(sigma->0) = 3.24352596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9988252E+02 (-0.9955082E+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 = 1068.70176922
-Hartree energ DENC = -2860.29723384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04735280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01445830
eigenvalues EBANDS = -737.82966856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.63850409 eV
energy without entropy = -96.65296239 energy(sigma->0) = -96.64332353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4613839E+01 (-0.4603111E+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 = 1068.70176922
-Hartree energ DENC = -2860.29723384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04735280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01807144
eigenvalues EBANDS = -742.44712066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25234305 eV
energy without entropy = -101.27041449 energy(sigma->0) = -101.25836686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9106615E-01 (-0.9102462E-01)
number of electron 49.9999956 magnetization
augmentation part 2.7011363 magnetization
Broyden mixing:
rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01
rms(prec ) = 0.27725E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -2860.29723384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04735280
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771671
eigenvalues EBANDS = -742.53783208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34340920 eV
energy without entropy = -101.36112591 energy(sigma->0) = -101.34931477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8669033E+01 (-0.3098622E+01)
number of electron 49.9999960 magnetization
augmentation part 2.1324483 magnetization
Broyden mixing:
rms(total) = 0.11904E+01 rms(broyden)= 0.11901E+01
rms(prec ) = 0.13226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
1.1881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -2962.37889524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88638368
PAW double counting = 3156.14290292 -3094.53662723
entropy T*S EENTRO = 0.01769039
eigenvalues EBANDS = -637.14275089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67437596 eV
energy without entropy = -92.69206635 energy(sigma->0) = -92.68027276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8654607E+00 (-0.1716554E+00)
number of electron 49.9999961 magnetization
augmentation part 2.0464997 magnetization
Broyden mixing:
rms(total) = 0.47935E+00 rms(broyden)= 0.47928E+00
rms(prec ) = 0.58305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1138 1.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -2988.73462592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06452450
PAW double counting = 4872.22295477 -4810.74204451
entropy T*S EENTRO = 0.01544371
eigenvalues EBANDS = -611.97208823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80891526 eV
energy without entropy = -91.82435898 energy(sigma->0) = -91.81406317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3750528E+00 (-0.5413443E-01)
number of electron 49.9999961 magnetization
augmentation part 2.0652763 magnetization
Broyden mixing:
rms(total) = 0.16311E+00 rms(broyden)= 0.16310E+00
rms(prec ) = 0.22210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1954 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3004.35419850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36665726
PAW double counting = 5640.57383347 -5579.10506208
entropy T*S EENTRO = 0.01408482
eigenvalues EBANDS = -597.26609781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43386242 eV
energy without entropy = -91.44794724 energy(sigma->0) = -91.43855736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8188543E-01 (-0.1317604E-01)
number of electron 49.9999962 magnetization
augmentation part 2.0674682 magnetization
Broyden mixing:
rms(total) = 0.42243E-01 rms(broyden)= 0.42223E-01
rms(prec ) = 0.85119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
2.4324 1.0960 1.0960 1.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3020.13314891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37275484
PAW double counting = 5942.67394355 -5881.25846928
entropy T*S EENTRO = 0.01404658
eigenvalues EBANDS = -582.35802418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35197699 eV
energy without entropy = -91.36602357 energy(sigma->0) = -91.35665918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8311913E-02 (-0.4403380E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0569297 magnetization
Broyden mixing:
rms(total) = 0.29942E-01 rms(broyden)= 0.29930E-01
rms(prec ) = 0.52913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
2.4816 2.4816 0.9485 1.1590 1.1590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3029.92006431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75658699
PAW double counting = 5954.46777895 -5893.06717581
entropy T*S EENTRO = 0.01439676
eigenvalues EBANDS = -572.93210808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34366507 eV
energy without entropy = -91.35806184 energy(sigma->0) = -91.34846399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4463974E-02 (-0.1220480E-02)
number of electron 49.9999962 magnetization
augmentation part 2.0639547 magnetization
Broyden mixing:
rms(total) = 0.13745E-01 rms(broyden)= 0.13737E-01
rms(prec ) = 0.29420E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
2.7938 1.9378 1.9378 0.9512 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3031.20931099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66870857
PAW double counting = 5875.65119586 -5814.20432581
entropy T*S EENTRO = 0.01435109
eigenvalues EBANDS = -571.60566819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34812905 eV
energy without entropy = -91.36248014 energy(sigma->0) = -91.35291274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3138616E-02 (-0.2813585E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0642309 magnetization
Broyden mixing:
rms(total) = 0.10448E-01 rms(broyden)= 0.10448E-01
rms(prec ) = 0.18778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7718
3.5791 2.5229 2.0395 1.1471 1.1471 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3034.21322380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76871522
PAW double counting = 5892.98472519 -5831.53514598
entropy T*S EENTRO = 0.01431458
eigenvalues EBANDS = -568.70757328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35126766 eV
energy without entropy = -91.36558224 energy(sigma->0) = -91.35603919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3513218E-02 (-0.1280533E-03)
number of electron 49.9999962 magnetization
augmentation part 2.0622678 magnetization
Broyden mixing:
rms(total) = 0.44377E-02 rms(broyden)= 0.44353E-02
rms(prec ) = 0.89776E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8320
4.1490 2.5051 2.1801 1.4444 0.9451 1.0888 1.1719 1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3035.77484442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78154486
PAW double counting = 5891.70261560 -5830.25304230
entropy T*S EENTRO = 0.01435583
eigenvalues EBANDS = -567.16233087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35478088 eV
energy without entropy = -91.36913671 energy(sigma->0) = -91.35956616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3541845E-02 (-0.7901224E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0618004 magnetization
Broyden mixing:
rms(total) = 0.35996E-02 rms(broyden)= 0.35970E-02
rms(prec ) = 0.58030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8864
5.3675 2.6432 2.2898 1.4964 0.9194 1.0656 1.0656 1.0651 1.0651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3036.38367096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78570749
PAW double counting = 5897.47537702 -5836.02722043
entropy T*S EENTRO = 0.01440704
eigenvalues EBANDS = -566.55984330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35832272 eV
energy without entropy = -91.37272977 energy(sigma->0) = -91.36312507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1036634E-02 (-0.1313330E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0613670 magnetization
Broyden mixing:
rms(total) = 0.33304E-02 rms(broyden)= 0.33300E-02
rms(prec ) = 0.48403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9548
6.0326 2.7768 2.2263 1.9484 0.9507 0.9507 1.1330 1.1330 1.1985 1.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3036.56757162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79068668
PAW double counting = 5899.49090888 -5838.04416192
entropy T*S EENTRO = 0.01438876
eigenvalues EBANDS = -566.38053056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35935936 eV
energy without entropy = -91.37374812 energy(sigma->0) = -91.36415561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1452468E-02 (-0.4043662E-04)
number of electron 49.9999962 magnetization
augmentation part 2.0623395 magnetization
Broyden mixing:
rms(total) = 0.21535E-02 rms(broyden)= 0.21505E-02
rms(prec ) = 0.30506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0040
6.8735 3.1705 2.5466 1.9692 1.1595 1.1595 1.2097 0.9583 0.9583 1.0193
1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3036.46100925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77894975
PAW double counting = 5894.04692897 -5832.59793997
entropy T*S EENTRO = 0.01435532
eigenvalues EBANDS = -566.47901707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36081183 eV
energy without entropy = -91.37516715 energy(sigma->0) = -91.36559693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3984175E-03 (-0.7146190E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0623425 magnetization
Broyden mixing:
rms(total) = 0.12365E-02 rms(broyden)= 0.12361E-02
rms(prec ) = 0.16617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9766
7.0134 3.3607 2.5731 2.1262 1.5676 1.0091 1.0091 1.1429 1.1429 0.9399
0.9399 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3036.46620707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77871446
PAW double counting = 5895.09317557 -5833.64460617
entropy T*S EENTRO = 0.01437249
eigenvalues EBANDS = -566.47357993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36121024 eV
energy without entropy = -91.37558274 energy(sigma->0) = -91.36600107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2401162E-03 (-0.4410299E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0623448 magnetization
Broyden mixing:
rms(total) = 0.10043E-02 rms(broyden)= 0.10038E-02
rms(prec ) = 0.12499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9962
7.2016 3.8531 2.5071 2.3619 1.7078 1.1734 1.1734 1.1160 1.1160 0.9336
0.9336 0.9368 0.9368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3036.42235149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77635732
PAW double counting = 5893.85854279 -5832.40959463
entropy T*S EENTRO = 0.01437586
eigenvalues EBANDS = -566.51570063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36145036 eV
energy without entropy = -91.37582622 energy(sigma->0) = -91.36624231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1051778E-03 (-0.1200429E-05)
number of electron 49.9999962 magnetization
augmentation part 2.0621702 magnetization
Broyden mixing:
rms(total) = 0.60393E-03 rms(broyden)= 0.60377E-03
rms(prec ) = 0.79389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0451
7.6513 4.3846 2.7524 2.3780 1.8954 1.0192 1.0192 1.1835 1.1835 1.1193
1.1193 0.9782 0.9736 0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3036.43456701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77733898
PAW double counting = 5894.75427520 -5833.30570713
entropy T*S EENTRO = 0.01438096
eigenvalues EBANDS = -566.50419695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36155554 eV
energy without entropy = -91.37593650 energy(sigma->0) = -91.36634919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.4604529E-04 (-0.9145393E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0620247 magnetization
Broyden mixing:
rms(total) = 0.24939E-03 rms(broyden)= 0.24905E-03
rms(prec ) = 0.33644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0071
7.6975 4.5262 2.7315 2.4057 2.0087 1.0200 1.0200 1.2286 1.2286 1.2609
1.2609 1.0842 0.9309 0.9309 0.7718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3036.44323910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77821801
PAW double counting = 5895.00220215 -5833.55379104
entropy T*S EENTRO = 0.01437582
eigenvalues EBANDS = -566.49628784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36160158 eV
energy without entropy = -91.37597740 energy(sigma->0) = -91.36639352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1826350E-04 (-0.8812077E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0620924 magnetization
Broyden mixing:
rms(total) = 0.41863E-03 rms(broyden)= 0.41833E-03
rms(prec ) = 0.53003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0346
7.9141 4.8856 2.8022 2.8022 2.1688 1.7529 1.0304 1.0304 1.1631 1.1631
1.0647 1.0647 0.9538 0.9538 0.9015 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3036.43247203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77767524
PAW double counting = 5894.61767608 -5833.16904254
entropy T*S EENTRO = 0.01437130
eigenvalues EBANDS = -566.50674830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36161985 eV
energy without entropy = -91.37599115 energy(sigma->0) = -91.36641028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.4944898E-05 (-0.1395489E-06)
number of electron 49.9999962 magnetization
augmentation part 2.0620924 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.70176922
-Hartree energ DENC = -3036.43392821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77774954
PAW double counting = 5894.65180307 -5833.20320794
entropy T*S EENTRO = 0.01437380
eigenvalues EBANDS = -566.50533546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36162479 eV
energy without entropy = -91.37599859 energy(sigma->0) = -91.36641606
--------------------------------------------------------------------------------------------------------
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 -79.7011 2 -79.6970 3 -79.7239 4 -79.7333 5 -93.1474
6 -93.1345 7 -93.1742 8 -93.1367 9 -39.6776 10 -39.6500
11 -39.7008 12 -39.6447 13 -39.7137 14 -39.7127 15 -40.3780
16 -39.6763 17 -39.6563 18 -40.3818
E-fermi : -5.7178 XC(G=0): -2.6019 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3149 2.00000
2 -23.7927 2.00000
3 -23.7849 2.00000
4 -23.2392 2.00000
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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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-16.765 20.572 0.049 0.024 -0.003 -0.061 -0.030 0.004
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-0.019 0.024 0.013 -10.255 0.065 -0.017 12.668 -0.087
0.003 -0.003 -0.037 0.065 -10.349 0.050 -0.087 12.794
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.051 -0.088 0.415 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 115.89202 1223.32997 -270.52231 -38.74623 -41.43052 -738.16004
Hartree 816.06070 1674.65804 545.71609 -33.78542 -26.30267 -476.39522
E(xc) -204.54247 -203.96313 -204.75023 0.04663 -0.10327 -0.67537
Local -1511.08933 -3456.35549 -863.53743 74.36505 63.90021 1188.64845
n-local 14.97778 14.25410 15.14582 -0.41261 0.39741 1.00706
augment 7.63216 6.97873 7.94405 0.00731 0.04659 0.80112
Kinetic 750.42901 730.76341 759.24116 -1.71242 3.52157 24.75102
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1070710 -2.8013142 -3.2297914 -0.2376877 0.0293172 -0.0229752
in kB -4.9780787 -4.4882022 -5.1746985 -0.3808179 0.0469713 -0.0368104
external PRESSURE = -4.8803264 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.183E+03 0.580E+02 0.364E+02 -.199E+03 -.658E+02 -.104E+01 0.157E+02 0.771E+01 0.132E-03 0.590E-03 0.421E-03
-.126E+03 -.449E+02 0.164E+03 0.130E+03 0.468E+02 -.183E+03 -.390E+01 -.180E+01 0.185E+02 0.252E-03 0.282E-03 -.488E-03
0.812E+02 0.587E+02 -.189E+03 -.785E+02 -.648E+02 0.209E+03 -.277E+01 0.595E+01 -.192E+02 -.119E-03 -.718E-04 0.811E-03
0.885E+02 -.156E+03 0.149E+02 -.101E+03 0.165E+03 -.226E+02 0.120E+02 -.905E+01 0.785E+01 -.691E-04 0.249E-03 0.142E-04
0.114E+03 0.139E+03 -.182E+02 -.117E+03 -.142E+03 0.180E+02 0.242E+01 0.241E+01 0.239E+00 -.139E-02 0.515E-03 0.136E-02
-.166E+03 0.812E+02 0.405E+02 0.169E+03 -.822E+02 -.404E+02 -.345E+01 0.950E+00 -.611E-01 0.116E-02 0.132E-02 -.589E-03
0.107E+03 -.926E+02 -.131E+03 -.109E+03 0.941E+02 0.133E+03 0.175E+01 -.143E+01 -.240E+01 0.264E-03 -.450E-03 -.972E-04
-.766E+02 -.155E+03 0.584E+02 0.781E+02 0.158E+03 -.591E+02 -.146E+01 -.307E+01 0.661E+00 -.132E-03 -.412E-03 -.150E-05
0.899E+01 0.410E+02 -.308E+02 -.895E+01 -.436E+02 0.327E+02 -.421E-01 0.256E+01 -.194E+01 -.841E-04 -.479E-04 0.101E-03
0.453E+02 0.153E+02 0.267E+02 -.477E+02 -.154E+02 -.287E+02 0.243E+01 0.649E-01 0.200E+01 -.113E-03 0.720E-05 0.394E-04
-.292E+02 0.259E+02 0.395E+02 0.304E+02 -.274E+02 -.422E+02 -.116E+01 0.149E+01 0.262E+01 0.864E-04 0.208E-04 -.968E-04
-.455E+02 0.842E+01 -.284E+02 0.476E+02 -.837E+01 0.307E+02 -.210E+01 -.773E-01 -.235E+01 0.925E-04 0.621E-04 0.367E-04
0.507E+02 -.165E+02 -.868E+01 -.538E+02 0.172E+02 0.838E+01 0.311E+01 -.633E+00 0.300E+00 -.686E-05 -.173E-04 0.469E-04
-.611E+01 -.239E+02 -.486E+02 0.733E+01 0.251E+02 0.513E+02 -.123E+01 -.121E+01 -.269E+01 0.108E-04 0.314E-06 0.376E-04
0.754E+00 -.130E+02 0.214E+02 0.128E+01 0.162E+02 -.242E+02 -.214E+01 -.335E+01 0.294E+01 0.572E-05 -.520E-04 0.368E-04
0.304E+01 -.323E+02 0.427E+02 -.384E+01 0.340E+02 -.453E+02 0.813E+00 -.169E+01 0.264E+01 0.169E-04 0.115E-04 -.314E-04
-.390E+02 -.329E+02 -.185E+02 0.412E+02 0.343E+02 0.202E+02 -.219E+01 -.146E+01 -.172E+01 -.248E-04 -.439E-05 0.125E-05
0.210E+02 0.568E+01 -.557E+01 -.231E+02 -.891E+01 0.835E+01 0.215E+01 0.339E+01 -.292E+01 0.457E-04 0.432E-05 0.173E-04
-----------------------------------------------------------------------------------------------
-.321E+01 -.873E+01 -.122E+02 0.853E-13 -.835E-13 -.266E-13 0.319E+01 0.871E+01 0.122E+02 0.131E-03 0.201E-02 0.162E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71961 2.16094 4.93992 0.089100 0.008075 -0.046733
5.68860 4.51898 4.02098 -0.028084 0.069802 -0.005701
3.23060 3.49500 6.77045 0.001875 -0.105743 -0.016942
3.75352 5.78139 5.42960 -0.117808 -0.016351 0.117062
3.33463 2.15183 5.81862 -0.055497 0.034987 0.056469
6.05882 2.97690 4.44562 -0.053174 -0.043573 0.030540
2.99371 5.11976 6.73299 0.070335 0.093814 -0.122066
5.10955 5.97397 4.52485 0.048382 -0.036091 -0.014177
3.35200 0.96793 6.71536 -0.004460 0.025736 -0.003976
2.18228 2.12471 4.87165 0.024596 -0.012863 0.027437
6.59431 2.29184 3.24451 -0.001299 -0.017754 -0.011061
7.04677 3.01317 5.55921 0.023916 -0.028472 0.023448
1.54255 5.41511 6.59438 0.007996 0.004131 -0.000091
3.56421 5.68330 7.98507 -0.005694 -0.003681 0.008388
3.18333 9.07813 4.27516 -0.104119 -0.143157 0.126897
4.74195 6.74799 3.31610 0.010147 0.018429 -0.020764
6.14917 6.66239 5.34310 -0.001808 -0.013032 -0.010779
2.85523 8.56183 4.72300 0.095597 0.165743 -0.137952
-----------------------------------------------------------------------------------
total drift: -0.014761 -0.012857 0.014273
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3616247906 eV
energy without entropy= -91.3759985945 energy(sigma->0) = -91.36641606
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.974 0.005 4.215
3 1.237 2.970 0.005 4.213
4 1.235 2.976 0.005 4.215
5 0.672 0.954 0.305 1.931
6 0.672 0.957 0.307 1.935
7 0.673 0.955 0.305 1.933
8 0.672 0.956 0.306 1.935
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.73 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 159.265
User time (sec): 158.501
System time (sec): 0.764
Elapsed time (sec): 159.475
Maximum memory used (kb): 889176.
Average memory used (kb): N/A
Minor page faults: 120159
Major page faults: 0
Voluntary context switches: 2538