./iterations/neb0_image06_iter218_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 06:40:12
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.228 0.487- 6 1.64 5 1.64
2 0.575 0.478 0.479- 6 1.63 8 1.63
3 0.295 0.352 0.651- 7 1.65 5 1.65
4 0.329 0.576 0.503- 7 1.66 8 1.73
5 0.331 0.216 0.565- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.609 0.320 0.461- 12 1.48 11 1.49 2 1.63 1 1.64
7 0.285 0.516 0.651- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.489 0.613 0.448- 16 1.48 17 1.52 2 1.63 4 1.73
9 0.334 0.105 0.664- 5 1.49
10 0.225 0.194 0.462- 5 1.49
11 0.651 0.299 0.320- 6 1.49
12 0.714 0.292 0.562- 6 1.48
13 0.146 0.547 0.696- 7 1.49
14 0.384 0.576 0.743- 7 1.48
15 0.389 0.812 0.529-
16 0.469 0.651 0.306- 8 1.48
17 0.589 0.716 0.498- 8 1.52
18 0.321 0.783 0.506-
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)
0.475106920 0.228291650 0.486995960
0.575289340 0.477668430 0.478951450
0.295181920 0.351932130 0.651320120
0.329391320 0.576417150 0.503260430
0.330988220 0.216104790 0.564960920
0.608669100 0.319553050 0.460709230
0.284613880 0.516343570 0.651309010
0.489280420 0.612881660 0.447656730
0.334467970 0.104728640 0.663618640
0.225377130 0.194153860 0.462318100
0.651487510 0.299134910 0.319626890
0.713576400 0.291884840 0.562080570
0.145815530 0.546778030 0.696398370
0.383680170 0.575864910 0.743126570
0.388753110 0.811657360 0.528537760
0.468807100 0.650597750 0.305980350
0.588751150 0.715875750 0.498337790
0.320848740 0.782649450 0.505869220
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)
0.47510692 0.22829165 0.48699596
0.57528934 0.47766843 0.47895145
0.29518192 0.35193213 0.65132012
0.32939132 0.57641715 0.50326043
0.33098822 0.21610479 0.56496092
0.60866910 0.31955305 0.46070923
0.28461388 0.51634357 0.65130901
0.48928042 0.61288166 0.44765673
0.33446797 0.10472864 0.66361864
0.22537713 0.19415386 0.46231810
0.65148751 0.29913491 0.31962689
0.71357640 0.29188484 0.56208057
0.14581553 0.54677803 0.69639837
0.38368017 0.57586491 0.74312657
0.38875311 0.81165736 0.52853776
0.46880710 0.65059775 0.30598035
0.58875115 0.71587575 0.49833779
0.32084874 0.78264945 0.50586922
position of ions in cartesian coordinates (Angst):
4.75106920 2.28291650 4.86995960
5.75289340 4.77668430 4.78951450
2.95181920 3.51932130 6.51320120
3.29391320 5.76417150 5.03260430
3.30988220 2.16104790 5.64960920
6.08669100 3.19553050 4.60709230
2.84613880 5.16343570 6.51309010
4.89280420 6.12881660 4.47656730
3.34467970 1.04728640 6.63618640
2.25377130 1.94153860 4.62318100
6.51487510 2.99134910 3.19626890
7.13576400 2.91884840 5.62080570
1.45815530 5.46778030 6.96398370
3.83680170 5.75864910 7.43126570
3.88753110 8.11657360 5.28537760
4.68807100 6.50597750 3.05980350
5.88751150 7.15875750 4.98337790
3.20848740 7.82649450 5.05869220
--------------------------------------------------------------------------------------------------------
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 1344
Maximum index for augmentation-charges 4057 (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 : 632
total energy-change (2. order) : 0.3729696E+03 (-0.1431093E+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 = 1144.00862642
-Hartree energ DENC = -2936.85595272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36178090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00897778
eigenvalues EBANDS = -267.26070427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.96959053 eV
energy without entropy = 372.97856831 energy(sigma->0) = 372.97258313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3688495E+03 (-0.3564639E+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 = 1144.00862642
-Hartree energ DENC = -2936.85595272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36178090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00148567
eigenvalues EBANDS = -636.12068315
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.12007510 eV
energy without entropy = 4.11858943 energy(sigma->0) = 4.11957988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9956853E+02 (-0.9921273E+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 = 1144.00862642
-Hartree energ DENC = -2936.85595272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36178090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01851840
eigenvalues EBANDS = -735.70624679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44845580 eV
energy without entropy = -95.46697420 energy(sigma->0) = -95.45462860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4807302E+01 (-0.4792505E+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 = 1144.00862642
-Hartree energ DENC = -2936.85595272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36178090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02580540
eigenvalues EBANDS = -740.52083543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25575744 eV
energy without entropy = -100.28156284 energy(sigma->0) = -100.26435924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.1000308E+00 (-0.9998609E-01)
number of electron 49.9999927 magnetization
augmentation part 2.6864983 magnetization
Broyden mixing:
rms(total) = 0.22462E+01 rms(broyden)= 0.22453E+01
rms(prec ) = 0.27489E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -2936.85595272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.36178090
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02545532
eigenvalues EBANDS = -740.62051612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35578822 eV
energy without entropy = -100.38124354 energy(sigma->0) = -100.36427333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8543730E+01 (-0.3037502E+01)
number of electron 49.9999938 magnetization
augmentation part 2.1185370 magnetization
Broyden mixing:
rms(total) = 0.11758E+01 rms(broyden)= 0.11755E+01
rms(prec ) = 0.13072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
1.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3038.07699074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.06638738
PAW double counting = 3124.02149793 -3062.37560590
entropy T*S EENTRO = 0.01792328
eigenvalues EBANDS = -636.10904760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81205803 eV
energy without entropy = -91.82998131 energy(sigma->0) = -91.81803246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8207751E+00 (-0.1756316E+00)
number of electron 49.9999939 magnetization
augmentation part 2.0290227 magnetization
Broyden mixing:
rms(total) = 0.48068E+00 rms(broyden)= 0.48061E+00
rms(prec ) = 0.58593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
1.1236 1.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3064.44683806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.16161366
PAW double counting = 4790.75945551 -4729.22637350
entropy T*S EENTRO = 0.01605508
eigenvalues EBANDS = -610.89897325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.99128295 eV
energy without entropy = -91.00733803 energy(sigma->0) = -90.99663464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3756962E+00 (-0.5590723E-01)
number of electron 49.9999938 magnetization
augmentation part 2.0519495 magnetization
Broyden mixing:
rms(total) = 0.16654E+00 rms(broyden)= 0.16653E+00
rms(prec ) = 0.22788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1837 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3079.80136022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39098407
PAW double counting = 5513.44344322 -5451.90556950
entropy T*S EENTRO = 0.01468571
eigenvalues EBANDS = -596.40154759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61558670 eV
energy without entropy = -90.63027241 energy(sigma->0) = -90.62048194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8943146E-01 (-0.1293128E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0523898 magnetization
Broyden mixing:
rms(total) = 0.42781E-01 rms(broyden)= 0.42759E-01
rms(prec ) = 0.87297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5269
2.3872 1.0863 1.0863 1.5477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3096.23079102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40312124
PAW double counting = 5810.32095886 -5748.83943041
entropy T*S EENTRO = 0.01447054
eigenvalues EBANDS = -580.83826206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52615524 eV
energy without entropy = -90.54062578 energy(sigma->0) = -90.53097876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1019883E-01 (-0.3652694E-02)
number of electron 49.9999939 magnetization
augmentation part 2.0438351 magnetization
Broyden mixing:
rms(total) = 0.28625E-01 rms(broyden)= 0.28615E-01
rms(prec ) = 0.54572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6546
2.5070 2.5070 0.9595 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3105.19147243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75350093
PAW double counting = 5828.12144028 -5766.65067653
entropy T*S EENTRO = 0.01469454
eigenvalues EBANDS = -572.20722082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51595641 eV
energy without entropy = -90.53065096 energy(sigma->0) = -90.52085459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4157935E-02 (-0.9899119E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0499149 magnetization
Broyden mixing:
rms(total) = 0.15351E-01 rms(broyden)= 0.15344E-01
rms(prec ) = 0.31182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5893
2.7058 1.8920 1.6161 0.9865 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3107.90411383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71806061
PAW double counting = 5747.30626419 -5685.79314825
entropy T*S EENTRO = 0.01479186
eigenvalues EBANDS = -569.50574654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52011435 eV
energy without entropy = -90.53490621 energy(sigma->0) = -90.52504497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2435939E-02 (-0.2879595E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0473237 magnetization
Broyden mixing:
rms(total) = 0.82699E-02 rms(broyden)= 0.82670E-02
rms(prec ) = 0.19865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7129
3.3591 2.4694 1.9832 1.1160 1.1160 0.9733 0.9733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3110.62697937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82426400
PAW double counting = 5774.17552304 -5712.66662627
entropy T*S EENTRO = 0.01472595
eigenvalues EBANDS = -566.88723526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52255029 eV
energy without entropy = -90.53727624 energy(sigma->0) = -90.52745894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3921214E-02 (-0.1652626E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0484777 magnetization
Broyden mixing:
rms(total) = 0.68472E-02 rms(broyden)= 0.68456E-02
rms(prec ) = 0.11836E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7280
3.5664 2.4000 2.4000 0.9403 1.1259 1.1259 1.1330 1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3112.21968076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81535820
PAW double counting = 5757.49546437 -5695.97393862
entropy T*S EENTRO = 0.01471933
eigenvalues EBANDS = -565.30217164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52647150 eV
energy without entropy = -90.54119083 energy(sigma->0) = -90.53137794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3415238E-02 (-0.1005253E-03)
number of electron 49.9999939 magnetization
augmentation part 2.0476510 magnetization
Broyden mixing:
rms(total) = 0.38528E-02 rms(broyden)= 0.38493E-02
rms(prec ) = 0.68658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8665
5.2828 2.6768 2.2153 1.3995 0.9214 1.0956 1.0956 1.0557 1.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3113.07696639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83253611
PAW double counting = 5766.34825076 -5704.83089848
entropy T*S EENTRO = 0.01477852
eigenvalues EBANDS = -564.46136487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.52988674 eV
energy without entropy = -90.54466526 energy(sigma->0) = -90.53481291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.1829277E-02 (-0.3002133E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0470030 magnetization
Broyden mixing:
rms(total) = 0.37052E-02 rms(broyden)= 0.37043E-02
rms(prec ) = 0.54009E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9113
5.9303 2.7351 2.3302 1.8528 0.9596 0.9596 1.1060 1.1060 1.0665 1.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3113.36911963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83449309
PAW double counting = 5769.33269378 -5707.81662382
entropy T*S EENTRO = 0.01475507
eigenvalues EBANDS = -564.17169212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53171602 eV
energy without entropy = -90.54647108 energy(sigma->0) = -90.53663437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.1564826E-02 (-0.3723963E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0473052 magnetization
Broyden mixing:
rms(total) = 0.17951E-02 rms(broyden)= 0.17926E-02
rms(prec ) = 0.27699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0087
6.7941 3.2165 2.5722 1.9832 1.2673 1.1364 1.1364 0.9056 0.9540 1.0649
1.0649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3113.39148234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82886337
PAW double counting = 5767.66484919 -5706.14813804
entropy T*S EENTRO = 0.01471869
eigenvalues EBANDS = -564.14586932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53328084 eV
energy without entropy = -90.54799954 energy(sigma->0) = -90.53818707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.6995495E-03 (-0.1009679E-04)
number of electron 49.9999939 magnetization
augmentation part 2.0477065 magnetization
Broyden mixing:
rms(total) = 0.13490E-02 rms(broyden)= 0.13484E-02
rms(prec ) = 0.17403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0014
7.1449 3.4840 2.5648 2.1128 1.5414 1.1277 1.1277 0.9885 0.9885 0.9234
1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3113.30455156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82334716
PAW double counting = 5766.49465218 -5704.97727080
entropy T*S EENTRO = 0.01472076
eigenvalues EBANDS = -564.22865575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53398039 eV
energy without entropy = -90.54870116 energy(sigma->0) = -90.53888731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2268105E-03 (-0.2073730E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0476930 magnetization
Broyden mixing:
rms(total) = 0.86401E-03 rms(broyden)= 0.86394E-03
rms(prec ) = 0.11174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1039
7.4968 4.3079 2.6587 2.5434 1.8343 1.0650 1.0650 1.1549 1.1549 1.1070
1.1070 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3113.27728815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82201506
PAW double counting = 5766.18938917 -5704.67187952
entropy T*S EENTRO = 0.01471985
eigenvalues EBANDS = -564.25494122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53420720 eV
energy without entropy = -90.54892705 energy(sigma->0) = -90.53911382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.1417781E-03 (-0.2552128E-05)
number of electron 49.9999939 magnetization
augmentation part 2.0475152 magnetization
Broyden mixing:
rms(total) = 0.22710E-03 rms(broyden)= 0.22633E-03
rms(prec ) = 0.33421E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0853
7.6152 4.4780 2.5542 2.4567 1.8890 1.8890 1.0627 1.0627 1.1416 1.1416
1.0248 1.0248 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3113.27380716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82225063
PAW double counting = 5766.74582993 -5705.22853268
entropy T*S EENTRO = 0.01472616
eigenvalues EBANDS = -564.25859348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53434898 eV
energy without entropy = -90.54907514 energy(sigma->0) = -90.53925770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2702738E-04 (-0.4632820E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0475149 magnetization
Broyden mixing:
rms(total) = 0.28624E-03 rms(broyden)= 0.28612E-03
rms(prec ) = 0.35916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1015
7.8752 4.7610 2.7143 2.7143 2.2767 1.7838 1.0759 1.0759 1.1519 1.1519
1.0910 1.0910 0.9261 0.9261 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3113.27988713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82258076
PAW double counting = 5766.96679122 -5705.44954189
entropy T*S EENTRO = 0.01472403
eigenvalues EBANDS = -564.25282061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53437601 eV
energy without entropy = -90.54910003 energy(sigma->0) = -90.53928402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.1285971E-04 (-0.1857580E-06)
number of electron 49.9999939 magnetization
augmentation part 2.0475212 magnetization
Broyden mixing:
rms(total) = 0.16807E-03 rms(broyden)= 0.16804E-03
rms(prec ) = 0.20747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0802
7.9646 4.9280 2.9896 2.6349 1.8582 1.0637 1.0637 1.5480 1.5480 1.5044
1.1582 1.1582 1.0130 1.0130 0.9374 0.9000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3113.28038061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82265774
PAW double counting = 5766.79341425 -5705.27616069
entropy T*S EENTRO = 0.01472263
eigenvalues EBANDS = -564.25241979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53438887 eV
energy without entropy = -90.54911149 energy(sigma->0) = -90.53929641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1933253E-05 (-0.8554585E-07)
number of electron 49.9999939 magnetization
augmentation part 2.0475212 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1144.00862642
-Hartree energ DENC = -3113.27798994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82252302
PAW double counting = 5766.62318582 -5705.10590249
entropy T*S EENTRO = 0.01472219
eigenvalues EBANDS = -564.25470701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.53439080 eV
energy without entropy = -90.54911299 energy(sigma->0) = -90.53929820
--------------------------------------------------------------------------------------------------------
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 -79.7339 2 -79.7322 3 -79.6122 4 -79.4843 5 -93.1193
6 -93.1046 7 -93.0965 8 -93.3699 9 -39.6260 10 -39.5986
11 -39.6649 12 -39.6902 13 -39.8120 14 -39.6229 15 -40.5725
16 -39.7706 17 -39.6636 18 -40.6929
E-fermi : -5.6844 XC(G=0): -2.5660 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2915 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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--------------------------------------------------------------------------------------------------------
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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-16.771 20.580 0.047 0.032 -0.005 -0.059 -0.041 0.006
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-0.025 0.032 0.010 -10.250 0.051 -0.013 12.662 -0.069
0.004 -0.005 -0.047 0.051 -10.362 0.063 -0.069 12.811
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total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.133 0.085 -0.015 0.054 0.034 -0.006
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0.133 0.121 2.277 -0.026 0.097 0.285 -0.015 0.065
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-0.006 -0.003 0.065 -0.069 0.423 0.018 -0.019 0.080
------------------------ 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 415.63060 1295.14463 -566.76875 -54.03611 -85.96276 -579.96145
Hartree 1055.13461 1730.54141 327.60321 -43.97716 -59.61831 -386.38828
E(xc) -204.19713 -203.75988 -204.92864 -0.04758 0.04216 -0.44346
Local -2043.22679 -3585.06122 -355.01202 97.61754 145.62068 951.44942
n-local 15.55952 14.11677 15.14849 1.50904 -1.59529 0.39887
augment 7.20837 6.98223 8.00011 -0.16837 0.16174 0.48541
Kinetic 739.95051 734.98916 765.56200 -3.22219 2.03837 15.61179
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.4072592 0.4861584 -2.8625519 -2.3248170 0.6865944 1.1522976
in kB -10.2655654 0.7789120 -4.5863158 -3.7247691 1.1000459 1.8461850
external PRESSURE = -4.6909897 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
-----------------------------------------------------------------------------------------------
-.470E+02 0.189E+03 0.783E+02 0.485E+02 -.204E+03 -.886E+02 -.156E+01 0.150E+02 0.104E+02 0.242E-04 -.278E-03 -.910E-04
-.184E+03 -.659E+02 0.153E+02 0.195E+03 0.712E+02 -.473E+01 -.114E+02 -.520E+01 -.107E+02 -.261E-04 0.169E-03 -.188E-04
0.120E+03 0.690E+02 -.172E+03 -.126E+03 -.748E+02 0.189E+03 0.526E+01 0.576E+01 -.167E+02 -.144E-03 0.458E-04 0.232E-03
0.148E+03 -.118E+03 0.963E+02 -.165E+03 0.123E+03 -.116E+03 0.176E+02 -.478E+01 0.191E+02 0.895E-05 0.105E-03 0.559E-04
0.100E+03 0.153E+03 -.951E+01 -.103E+03 -.156E+03 0.953E+01 0.239E+01 0.276E+01 0.151E+00 -.213E-04 -.148E-03 0.365E-04
-.172E+03 0.810E+02 0.550E+02 0.175E+03 -.807E+02 -.558E+02 -.261E+01 -.353E+00 0.694E+00 0.152E-04 0.150E-04 -.157E-04
0.987E+02 -.900E+02 -.141E+03 -.976E+02 0.921E+02 0.144E+03 -.809E+00 -.240E+01 -.297E+01 0.957E-05 0.121E-03 0.502E-04
-.537E+02 -.155E+03 0.831E+02 0.581E+02 0.156E+03 -.873E+02 -.507E+01 -.150E+01 0.438E+01 -.645E-04 0.530E-04 -.138E-04
0.759E+01 0.402E+02 -.320E+02 -.744E+01 -.426E+02 0.340E+02 -.496E-01 0.237E+01 -.213E+01 -.739E-05 -.541E-04 0.315E-04
0.408E+02 0.217E+02 0.305E+02 -.430E+02 -.221E+02 -.327E+02 0.225E+01 0.465E+00 0.218E+01 -.128E-04 -.273E-04 -.119E-04
-.275E+02 0.139E+02 0.474E+02 0.285E+02 -.145E+02 -.504E+02 -.895E+00 0.400E+00 0.302E+01 0.150E-04 -.137E-04 -.506E-04
-.449E+02 0.162E+02 -.256E+02 0.472E+02 -.170E+02 0.277E+02 -.226E+01 0.539E+00 -.220E+01 0.265E-04 0.766E-06 0.267E-04
0.460E+02 -.168E+02 -.246E+02 -.489E+02 0.175E+02 0.253E+02 0.295E+01 -.591E+00 -.104E+01 -.680E-05 0.508E-05 0.474E-04
-.169E+02 -.254E+02 -.490E+02 0.192E+02 0.266E+02 0.514E+02 -.216E+01 -.132E+01 -.197E+01 -.362E-06 0.291E-04 0.476E-04
-.130E+02 -.340E+02 -.915E+01 0.166E+02 0.362E+02 0.105E+02 -.412E+01 -.188E+01 -.149E+01 0.215E-05 0.323E-04 0.699E-05
-.122E+01 -.227E+02 0.512E+02 0.684E+00 0.233E+02 -.544E+02 0.433E+00 -.886E+00 0.307E+01 0.153E-05 0.397E-04 -.403E-04
-.348E+02 -.387E+02 -.664E+01 0.361E+02 0.406E+02 0.789E+01 -.209E+01 -.195E+01 -.876E+00 -.276E-04 0.306E-04 -.122E-04
0.308E+02 -.264E+02 0.772E+01 -.346E+02 0.253E+02 -.890E+01 0.432E+01 0.183E+01 0.137E+01 0.175E-04 0.236E-04 0.933E-05
-----------------------------------------------------------------------------------------------
-.216E+01 -.829E+01 -.431E+01 0.995E-13 0.497E-13 -.711E-14 0.216E+01 0.827E+01 0.431E+01 -.191E-03 0.149E-03 0.290E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75107 2.28292 4.86996 -0.035805 -0.137069 0.094997
5.75289 4.77668 4.78951 0.013877 0.177335 -0.151345
2.95182 3.51932 6.51320 0.076462 -0.016084 -0.062075
3.29391 5.76417 5.03260 1.041001 -0.027873 -0.243300
3.30988 2.16105 5.64961 -0.199179 0.122241 0.168057
6.08669 3.19553 4.60709 0.074880 -0.113628 -0.137843
2.84614 5.16344 6.51309 0.290460 -0.317722 -0.107931
4.89280 6.12882 4.47657 -0.709173 -0.182111 0.209247
3.34468 1.04729 6.63619 0.093722 -0.010891 -0.067573
2.25377 1.94154 4.62318 0.034369 -0.005613 -0.018497
6.51488 2.99135 3.19627 0.071245 -0.170741 0.058526
7.13576 2.91885 5.62081 0.036352 -0.216213 -0.048724
1.45816 5.46778 6.96398 0.037785 0.179390 -0.342706
3.83680 5.75865 7.43127 0.112749 -0.045276 0.424564
3.88753 8.11657 5.28538 -0.599766 0.406180 -0.151754
4.68807 6.50598 3.05980 -0.107642 -0.232441 -0.174504
5.88751 7.15876 4.98338 -0.790282 -0.085555 0.373867
3.20849 7.82649 5.05869 0.558945 0.676072 0.176995
-----------------------------------------------------------------------------------
total drift: 0.000272 -0.020437 0.001946
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5343908002 eV
energy without entropy= -90.5491129874 energy(sigma->0) = -90.53929820
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.989 0.005 4.230
3 1.236 2.971 0.005 4.211
4 1.245 2.927 0.006 4.178
5 0.671 0.951 0.304 1.927
6 0.674 0.965 0.317 1.956
7 0.674 0.957 0.299 1.930
8 0.670 0.920 0.276 1.866
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 0.151 0.001 0.000 0.152
14 0.155 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.148 0.001 0.000 0.149
18 0.152 0.001 0.000 0.153
--------------------------------------------------
tot 9.16 15.66 1.22 26.05
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): 158.805
User time (sec): 157.997
System time (sec): 0.808
Elapsed time (sec): 158.961
Maximum memory used (kb): 887036.
Average memory used (kb): N/A
Minor page faults: 143542
Major page faults: 0
Voluntary context switches: 2428