./iterations/neb0_image03_iter108_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 01:30:57
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 0.466 0.238 0.486- 5 1.64 6 1.65
2 0.526 0.482 0.385- 6 1.64 8 1.64
3 0.324 0.363 0.678- 5 1.64 7 1.64
4 0.320 0.611 0.589- 18 0.97 7 1.65
5 0.329 0.236 0.575- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.338 0.435- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.270 0.514 0.714- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.537 0.646 0.380- 15 1.48 16 1.49 17 1.49 2 1.64
9 0.330 0.111 0.656- 5 1.49
10 0.212 0.239 0.483- 5 1.49
11 0.651 0.271 0.319- 6 1.49
12 0.684 0.358 0.547- 6 1.50
13 0.121 0.515 0.723- 7 1.49
14 0.333 0.556 0.842- 7 1.49
15 0.405 0.708 0.356- 8 1.48
16 0.627 0.683 0.268- 8 1.49
17 0.593 0.699 0.508- 8 1.49
18 0.295 0.705 0.589- 4 0.97
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)
0.466408250 0.238080140 0.485705180
0.526334160 0.482179920 0.384954270
0.324094200 0.363353400 0.677712200
0.319671090 0.610839200 0.589344340
0.328836610 0.235649130 0.574820850
0.586732220 0.337997140 0.434520250
0.269833710 0.514076370 0.713781260
0.536891170 0.646017030 0.380363340
0.330177780 0.111049650 0.656096490
0.211581410 0.239173310 0.482836510
0.651424190 0.271127520 0.318692390
0.683643620 0.358013380 0.546821610
0.121161380 0.515056650 0.723106180
0.333243410 0.555593440 0.841561350
0.404719460 0.707779540 0.355785600
0.626726780 0.683182670 0.267601380
0.593137060 0.698688460 0.507968860
0.295469630 0.704661020 0.589385890
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)
0.46640825 0.23808014 0.48570518
0.52633416 0.48217992 0.38495427
0.32409420 0.36335340 0.67771220
0.31967109 0.61083920 0.58934434
0.32883661 0.23564913 0.57482085
0.58673222 0.33799714 0.43452025
0.26983371 0.51407637 0.71378126
0.53689117 0.64601703 0.38036334
0.33017778 0.11104965 0.65609649
0.21158141 0.23917331 0.48283651
0.65142419 0.27112752 0.31869239
0.68364362 0.35801338 0.54682161
0.12116138 0.51505665 0.72310618
0.33324341 0.55559344 0.84156135
0.40471946 0.70777954 0.35578560
0.62672678 0.68318267 0.26760138
0.59313706 0.69868846 0.50796886
0.29546963 0.70466102 0.58938589
position of ions in cartesian coordinates (Angst):
4.66408250 2.38080140 4.85705180
5.26334160 4.82179920 3.84954270
3.24094200 3.63353400 6.77712200
3.19671090 6.10839200 5.89344340
3.28836610 2.35649130 5.74820850
5.86732220 3.37997140 4.34520250
2.69833710 5.14076370 7.13781260
5.36891170 6.46017030 3.80363340
3.30177780 1.11049650 6.56096490
2.11581410 2.39173310 4.82836510
6.51424190 2.71127520 3.18692390
6.83643620 3.58013380 5.46821610
1.21161380 5.15056650 7.23106180
3.33243410 5.55593440 8.41561350
4.04719460 7.07779540 3.55785600
6.26726780 6.83182670 2.67601380
5.93137060 6.98688460 5.07968860
2.95469630 7.04661020 5.89385890
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4065 (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) : 0.3670871E+03 (-0.1432219E+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 = 960.17300700
-Hartree energ DENC = -2753.72642958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97211139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00052816
eigenvalues EBANDS = -272.05587085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.08710778 eV
energy without entropy = 367.08763594 energy(sigma->0) = 367.08728384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3636995E+03 (-0.3503207E+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 = 960.17300700
-Hartree energ DENC = -2753.72642958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97211139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00147628
eigenvalues EBANDS = -635.75732991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.38765316 eV
energy without entropy = 3.38617689 energy(sigma->0) = 3.38716107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9898135E+02 (-0.9866389E+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 = 960.17300700
-Hartree energ DENC = -2753.72642958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97211139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02364028
eigenvalues EBANDS = -734.76084702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59369995 eV
energy without entropy = -95.61734023 energy(sigma->0) = -95.60158004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4599541E+01 (-0.4589856E+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 = 960.17300700
-Hartree energ DENC = -2753.72642958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97211139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02856513
eigenvalues EBANDS = -739.36531305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19324112 eV
energy without entropy = -100.22180625 energy(sigma->0) = -100.20276283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9149900E-01 (-0.9146146E-01)
number of electron 49.9999993 magnetization
augmentation part 2.6724305 magnetization
Broyden mixing:
rms(total) = 0.22252E+01 rms(broyden)= 0.22241E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2753.72642958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97211139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02818777
eigenvalues EBANDS = -739.45643468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28474012 eV
energy without entropy = -100.31292789 energy(sigma->0) = -100.29413604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8603524E+01 (-0.3063548E+01)
number of electron 49.9999992 magnetization
augmentation part 2.1132965 magnetization
Broyden mixing:
rms(total) = 0.11643E+01 rms(broyden)= 0.11640E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
1.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2856.95494927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68212563
PAW double counting = 3108.95134701 -3047.36811492
entropy T*S EENTRO = 0.02605161
eigenvalues EBANDS = -632.82583464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68121639 eV
energy without entropy = -91.70726800 energy(sigma->0) = -91.68990026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8494778E+00 (-0.1830054E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0259213 magnetization
Broyden mixing:
rms(total) = 0.48298E+00 rms(broyden)= 0.48291E+00
rms(prec ) = 0.59278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
1.1404 1.4007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2884.06321356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.80262844
PAW double counting = 4739.65762501 -4678.19583735
entropy T*S EENTRO = 0.02599251
eigenvalues EBANDS = -606.86709178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83173854 eV
energy without entropy = -90.85773105 energy(sigma->0) = -90.84040271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4038191E+00 (-0.5706443E-01)
number of electron 49.9999992 magnetization
augmentation part 2.0491592 magnetization
Broyden mixing:
rms(total) = 0.16673E+00 rms(broyden)= 0.16671E+00
rms(prec ) = 0.23308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4586
2.1801 1.0979 1.0979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2899.61668872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.05628767
PAW double counting = 5460.80570355 -5399.34974899
entropy T*S EENTRO = 0.02590173
eigenvalues EBANDS = -592.15753288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42791944 eV
energy without entropy = -90.45382118 energy(sigma->0) = -90.43655336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9484720E-01 (-0.1322932E-01)
number of electron 49.9999992 magnetization
augmentation part 2.0531448 magnetization
Broyden mixing:
rms(total) = 0.45959E-01 rms(broyden)= 0.45933E-01
rms(prec ) = 0.94118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
2.2971 1.1635 1.1635 1.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2915.49194475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05340032
PAW double counting = 5760.97373754 -5699.57240303
entropy T*S EENTRO = 0.02473788
eigenvalues EBANDS = -577.12875840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33307225 eV
energy without entropy = -90.35781012 energy(sigma->0) = -90.34131821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8560572E-02 (-0.3919346E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0444220 magnetization
Broyden mixing:
rms(total) = 0.33626E-01 rms(broyden)= 0.33610E-01
rms(prec ) = 0.64944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4174
2.1428 1.8758 1.0920 1.0920 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2922.47928106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35313599
PAW double counting = 5792.67766765 -5731.29001037
entropy T*S EENTRO = 0.02499288
eigenvalues EBANDS = -570.41917495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32451167 eV
energy without entropy = -90.34950455 energy(sigma->0) = -90.33284263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2584817E-02 (-0.6840142E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0459499 magnetization
Broyden mixing:
rms(total) = 0.13718E-01 rms(broyden)= 0.13708E-01
rms(prec ) = 0.39582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
2.5820 2.3632 0.9243 0.9243 1.0870 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2925.37015302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38614879
PAW double counting = 5756.42025748 -5695.00364413
entropy T*S EENTRO = 0.02591733
eigenvalues EBANDS = -567.59378114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32709649 eV
energy without entropy = -90.35301382 energy(sigma->0) = -90.33573560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2150084E-02 (-0.3619238E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0462698 magnetization
Broyden mixing:
rms(total) = 0.11312E-01 rms(broyden)= 0.11311E-01
rms(prec ) = 0.25242E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
2.9392 2.6436 1.2352 1.0870 1.0870 1.0240 1.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2928.86593405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48390210
PAW double counting = 5749.05416353 -5687.62460874
entropy T*S EENTRO = 0.02572659
eigenvalues EBANDS = -564.21065421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32924658 eV
energy without entropy = -90.35497317 energy(sigma->0) = -90.33782211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4908507E-02 (-0.2993906E-03)
number of electron 49.9999992 magnetization
augmentation part 2.0466816 magnetization
Broyden mixing:
rms(total) = 0.83076E-02 rms(broyden)= 0.83008E-02
rms(prec ) = 0.14662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6759
3.5068 2.4891 2.3468 1.1113 1.1113 0.9228 0.9596 0.9596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2930.88172535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49607728
PAW double counting = 5731.95496808 -5670.51477722
entropy T*S EENTRO = 0.02541871
eigenvalues EBANDS = -562.22227478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33415508 eV
energy without entropy = -90.35957379 energy(sigma->0) = -90.34262799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.4204977E-02 (-0.9192940E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0450123 magnetization
Broyden mixing:
rms(total) = 0.46573E-02 rms(broyden)= 0.46555E-02
rms(prec ) = 0.78282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7750
4.7139 2.6008 2.2920 1.2044 1.1140 1.1140 0.9330 1.0013 1.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2932.04524722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52796822
PAW double counting = 5742.69476437 -5681.25799372
entropy T*S EENTRO = 0.02556401
eigenvalues EBANDS = -561.09157391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33836006 eV
energy without entropy = -90.36392407 energy(sigma->0) = -90.34688140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1869034E-02 (-0.4148267E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0454748 magnetization
Broyden mixing:
rms(total) = 0.25210E-02 rms(broyden)= 0.25181E-02
rms(prec ) = 0.47815E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8008
5.3748 2.6484 2.3177 0.9430 1.2105 1.2105 1.1328 1.1328 1.0186 1.0186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2932.18174373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51748961
PAW double counting = 5735.52580862 -5674.08672024
entropy T*S EENTRO = 0.02562182
eigenvalues EBANDS = -560.94884337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34022909 eV
energy without entropy = -90.36585091 energy(sigma->0) = -90.34876970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1530725E-02 (-0.1367707E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0457948 magnetization
Broyden mixing:
rms(total) = 0.11052E-02 rms(broyden)= 0.11048E-02
rms(prec ) = 0.25143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9423
6.2303 3.1449 2.5588 1.9823 1.0122 1.0122 1.1614 1.1614 1.1548 1.0228
0.9237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2932.16186447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50931097
PAW double counting = 5735.67755240 -5674.23811556
entropy T*S EENTRO = 0.02557797
eigenvalues EBANDS = -560.96237934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34175982 eV
energy without entropy = -90.36733779 energy(sigma->0) = -90.35028581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.9739148E-03 (-0.1061367E-04)
number of electron 49.9999992 magnetization
augmentation part 2.0457005 magnetization
Broyden mixing:
rms(total) = 0.74499E-03 rms(broyden)= 0.74475E-03
rms(prec ) = 0.12126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
7.0432 3.5040 2.4544 2.4544 1.3387 1.3387 1.0216 1.0216 1.1378 1.1378
0.9468 0.9468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2932.22828632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50809119
PAW double counting = 5737.21188514 -5675.77285442
entropy T*S EENTRO = 0.02560277
eigenvalues EBANDS = -560.89533029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34273373 eV
energy without entropy = -90.36833650 energy(sigma->0) = -90.35126799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2803207E-03 (-0.3254363E-05)
number of electron 49.9999992 magnetization
augmentation part 2.0457120 magnetization
Broyden mixing:
rms(total) = 0.49469E-03 rms(broyden)= 0.49437E-03
rms(prec ) = 0.69699E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0456
7.3286 3.8977 2.4714 2.4714 1.7750 1.0197 1.0197 1.2619 1.2619 1.1099
1.1099 0.9330 0.9330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2932.18898117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50538351
PAW double counting = 5736.28454528 -5674.84499474
entropy T*S EENTRO = 0.02560799
eigenvalues EBANDS = -560.93273312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34301405 eV
energy without entropy = -90.36862204 energy(sigma->0) = -90.35155005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.9175825E-04 (-0.6045908E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0456915 magnetization
Broyden mixing:
rms(total) = 0.21827E-03 rms(broyden)= 0.21820E-03
rms(prec ) = 0.33665E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0837
7.6674 4.3636 2.6386 2.2981 2.2981 1.3425 1.3425 1.0222 1.0222 1.1366
1.1366 0.9815 0.9611 0.9611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2932.18794917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50620740
PAW double counting = 5736.94090685 -5675.50145453
entropy T*S EENTRO = 0.02559681
eigenvalues EBANDS = -560.93457137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34310581 eV
energy without entropy = -90.36870262 energy(sigma->0) = -90.35163808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.4003166E-04 (-0.5974296E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0456589 magnetization
Broyden mixing:
rms(total) = 0.16389E-03 rms(broyden)= 0.16374E-03
rms(prec ) = 0.21908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0908
7.7534 4.7999 2.8636 2.5161 1.7107 1.7107 1.4154 1.4154 1.0218 1.0218
1.1209 1.1209 1.0148 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2932.19203791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50674380
PAW double counting = 5737.05565795 -5675.61630790
entropy T*S EENTRO = 0.02559575
eigenvalues EBANDS = -560.93095574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34314584 eV
energy without entropy = -90.36874160 energy(sigma->0) = -90.35167776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1252444E-04 (-0.1435465E-06)
number of electron 49.9999992 magnetization
augmentation part 2.0456638 magnetization
Broyden mixing:
rms(total) = 0.45110E-04 rms(broyden)= 0.45069E-04
rms(prec ) = 0.85870E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0750
7.7993 4.9243 2.9296 2.5393 1.9464 1.9464 1.4162 1.4162 1.0217 1.0217
1.1376 1.1376 1.0622 1.0622 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2932.19009150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50648889
PAW double counting = 5736.70662974 -5675.26725523
entropy T*S EENTRO = 0.02559912
eigenvalues EBANDS = -560.93268759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34315837 eV
energy without entropy = -90.36875749 energy(sigma->0) = -90.35169141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.4441253E-05 (-0.7923179E-07)
number of electron 49.9999992 magnetization
augmentation part 2.0456638 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 960.17300700
-Hartree energ DENC = -2932.18986498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50646031
PAW double counting = 5736.64985941 -5675.21050340
entropy T*S EENTRO = 0.02559973
eigenvalues EBANDS = -560.93287207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34316281 eV
energy without entropy = -90.36876254 energy(sigma->0) = -90.35169605
--------------------------------------------------------------------------------------------------------
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 -79.6609 2 -79.5606 3 -79.6849 4 -79.6668 5 -93.1291
6 -93.0620 7 -93.0034 8 -92.5334 9 -39.7069 10 -39.6794
11 -39.5803 12 -39.5923 13 -39.5316 14 -39.5332 15 -39.5564
16 -39.4187 17 -39.5075 18 -44.0739
E-fermi : -5.7098 XC(G=0): -2.6431 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2768 2.00000
2 -23.9825 2.00000
3 -23.6238 2.00000
4 -23.3117 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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-16.754 20.558 0.058 0.024 -0.012 -0.074 -0.030 0.015
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0.009 -0.012 -0.042 0.063 -10.330 0.056 -0.084 12.768
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total augmentation occupancy for first ion, spin component: 1
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-0.013 -0.006 0.057 -0.087 0.398 0.016 -0.024 0.073
------------------------ 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 -95.81861 1133.16724 -77.17772 -48.84326 -96.30931 -658.84009
Hartree 693.41334 1504.73476 734.04252 -32.69626 -58.40681 -472.72236
E(xc) -204.50820 -203.36254 -204.53750 -0.06449 -0.09189 -0.40372
Local -1190.90249 -3174.02650 -1253.16854 75.93969 151.26789 1117.93299
n-local 16.32529 16.44501 16.34551 -0.40234 -0.24836 0.25152
augment 8.10850 5.56654 8.16136 0.38869 0.17900 0.50578
Kinetic 763.30924 707.03088 766.28063 5.88357 3.47082 12.67285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5398898 -2.9115433 -2.5206829 0.2055913 -0.1386557 -0.6030328
in kB -4.0693538 -4.6648087 -4.0385811 0.3293937 -0.2221509 -0.9661655
external PRESSURE = -4.2575812 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
-----------------------------------------------------------------------------------------------
-.466E+02 0.189E+03 0.601E+02 0.505E+02 -.207E+03 -.677E+02 -.381E+01 0.188E+02 0.757E+01 0.656E-04 -.420E-03 -.205E-04
-.346E+02 -.376E+02 0.134E+03 0.207E+02 0.334E+02 -.143E+03 0.140E+02 0.378E+01 0.908E+01 0.201E-03 0.360E-04 0.106E-03
0.385E+02 0.691E+02 -.162E+03 -.284E+02 -.738E+02 0.175E+03 -.102E+02 0.469E+01 -.133E+02 -.125E-03 -.182E-03 0.647E-04
0.405E+02 -.133E+03 0.283E+02 -.212E+02 0.113E+03 -.523E+02 -.193E+02 0.203E+02 0.240E+02 0.961E-04 0.192E-03 0.139E-03
0.112E+03 0.142E+03 -.626E+01 -.114E+03 -.144E+03 0.584E+01 0.236E+01 0.219E+01 0.467E+00 -.312E-04 -.677E-04 0.813E-04
-.165E+03 0.597E+02 0.349E+02 0.169E+03 -.604E+02 -.352E+02 -.382E+01 0.764E+00 0.209E+00 0.179E-03 -.430E-03 0.850E-04
0.100E+03 -.574E+02 -.148E+03 -.102E+03 0.594E+02 0.150E+03 0.187E+01 -.219E+01 -.233E+01 0.506E-04 -.100E-03 -.258E-04
-.469E+02 -.146E+03 0.548E+02 0.479E+02 0.150E+03 -.553E+02 -.801E+00 -.378E+01 0.538E+00 0.350E-04 0.481E-03 0.173E-04
0.880E+01 0.434E+02 -.257E+02 -.876E+01 -.460E+02 0.275E+02 -.408E-01 0.264E+01 -.174E+01 -.666E-05 -.213E-04 -.298E-04
0.451E+02 0.155E+02 0.271E+02 -.476E+02 -.154E+02 -.290E+02 0.247E+01 -.743E-01 0.195E+01 -.262E-05 -.350E-04 0.242E-04
-.320E+02 0.246E+02 0.374E+02 0.334E+02 -.261E+02 -.399E+02 -.138E+01 0.143E+01 0.250E+01 0.294E-04 -.746E-04 0.434E-05
-.452E+02 0.223E+01 -.280E+02 0.472E+02 -.179E+01 0.303E+02 -.201E+01 -.397E+00 -.233E+01 0.277E-04 -.433E-04 -.429E-05
0.496E+02 -.615E+01 -.162E+02 -.528E+02 0.614E+01 0.164E+02 0.314E+01 -.192E-01 -.188E+00 -.202E-05 -.228E-04 0.100E-04
-.827E+01 -.173E+02 -.474E+02 0.963E+01 0.182E+02 0.502E+02 -.138E+01 -.885E+00 -.274E+01 -.256E-05 -.850E-06 -.361E-05
0.253E+02 -.309E+02 0.238E+02 -.283E+02 0.322E+02 -.244E+02 0.284E+01 -.131E+01 0.519E+00 0.417E-04 0.608E-04 0.223E-04
-.268E+02 -.215E+02 0.330E+02 0.288E+02 0.223E+02 -.354E+02 -.186E+01 -.776E+00 0.236E+01 -.432E-06 0.677E-04 0.124E-05
-.279E+02 -.293E+02 -.236E+02 0.291E+02 0.304E+02 0.263E+02 -.115E+01 -.109E+01 -.266E+01 -.288E-04 0.526E-04 -.250E-04
0.310E+02 -.102E+03 -.928E+00 -.330E+02 0.110E+03 0.708E+00 0.195E+01 -.809E+01 0.228E+00 0.399E-04 -.241E-04 0.945E-05
-----------------------------------------------------------------------------------------------
0.171E+02 -.361E+02 -.241E+02 0.568E-13 0.711E-13 0.979E-13 -.171E+02 0.361E+02 0.241E+02 0.567E-03 -.532E-03 0.456E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66408 2.38080 4.85705 0.057788 0.079428 -0.055153
5.26334 4.82180 3.84954 0.024475 -0.355391 0.037703
3.24094 3.63353 6.77712 -0.081308 0.054188 0.065829
3.19671 6.10839 5.89344 0.025180 0.044863 -0.039428
3.28837 2.35649 5.74821 -0.027976 0.032205 0.048463
5.86732 3.37997 4.34520 0.022471 0.048400 -0.050165
2.69834 5.14076 7.13781 0.009171 -0.128043 0.019247
5.36891 6.46017 3.80363 0.115562 0.142418 0.057234
3.30178 1.11050 6.56096 -0.005073 -0.000420 -0.002500
2.11581 2.39173 4.82837 -0.006796 0.008939 0.008228
6.51424 2.71128 3.18692 0.004640 -0.018006 -0.004851
6.83644 3.58013 5.46822 -0.070907 0.045269 -0.057516
1.21161 5.15057 7.23106 -0.026885 -0.031728 0.036331
3.33243 5.55593 8.41561 -0.017060 -0.027464 0.065197
4.04719 7.07780 3.55786 -0.145734 0.012093 -0.094054
6.26727 6.83183 2.67601 0.103171 0.035855 -0.056932
5.93137 6.98688 5.07969 0.059348 0.028880 0.013826
2.95470 7.04661 5.89386 -0.040067 0.028515 0.008542
-----------------------------------------------------------------------------------
total drift: 0.033197 -0.010389 -0.002252
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3431628104 eV
energy without entropy= -90.3687625436 energy(sigma->0) = -90.35169605
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.237 2.972 0.005 4.214
2 1.233 2.978 0.005 4.215
3 1.234 2.979 0.005 4.217
4 1.244 2.954 0.010 4.208
5 0.671 0.958 0.309 1.938
6 0.670 0.955 0.306 1.931
7 0.674 0.962 0.301 1.937
8 0.687 0.981 0.208 1.877
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.501
User time (sec): 157.721
System time (sec): 0.780
Elapsed time (sec): 159.010
Maximum memory used (kb): 890368.
Average memory used (kb): N/A
Minor page faults: 123105
Major page faults: 0
Voluntary context switches: 4472