./iterations/neb0_image08_iter10_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 20:55:25
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 0.470 0.220 0.492- 5 1.63 6 1.64
2 0.562 0.454 0.393- 6 1.65 8 1.69
3 0.328 0.359 0.675- 7 1.63 5 1.68
4 0.362 0.599 0.544- 8 1.69 7 1.71
5 0.335 0.220 0.582- 9 1.47 10 1.48 1 1.63 3 1.68
6 0.604 0.302 0.442- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.291 0.518 0.677- 14 1.52 13 1.53 3 1.63 4 1.71
8 0.500 0.602 0.446- 17 1.49 16 1.58 2 1.69 4 1.69
9 0.339 0.109 0.678- 5 1.47
10 0.217 0.216 0.492- 5 1.48
11 0.661 0.230 0.326- 6 1.48
12 0.701 0.313 0.555- 6 1.49
13 0.138 0.525 0.678- 7 1.53
14 0.345 0.565 0.811- 7 1.52
15 0.328 0.853 0.417- 18 0.69
16 0.510 0.681 0.309- 8 1.58
17 0.602 0.670 0.530- 8 1.49
18 0.315 0.838 0.484- 15 0.69
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)
0.470454010 0.219991740 0.491818690
0.562126840 0.453831740 0.392815530
0.328082580 0.359167930 0.675232030
0.362360960 0.598652070 0.544173250
0.334792080 0.219707050 0.581552610
0.603924760 0.302358620 0.442449530
0.291227360 0.517516020 0.677255310
0.499886720 0.601780750 0.445678160
0.338945140 0.108537970 0.677815440
0.217247060 0.215808490 0.491586990
0.661355840 0.229912710 0.326396510
0.700881380 0.313245420 0.555295870
0.138294780 0.524586350 0.677594330
0.345155470 0.565458760 0.811424390
0.327909080 0.852563450 0.417213720
0.510493820 0.681256110 0.309202790
0.602273150 0.670126550 0.529952150
0.314675110 0.838016230 0.483600720
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)
0.47045401 0.21999174 0.49181869
0.56212684 0.45383174 0.39281553
0.32808258 0.35916793 0.67523203
0.36236096 0.59865207 0.54417325
0.33479208 0.21970705 0.58155261
0.60392476 0.30235862 0.44244953
0.29122736 0.51751602 0.67725531
0.49988672 0.60178075 0.44567816
0.33894514 0.10853797 0.67781544
0.21724706 0.21580849 0.49158699
0.66135584 0.22991271 0.32639651
0.70088138 0.31324542 0.55529587
0.13829478 0.52458635 0.67759433
0.34515547 0.56545876 0.81142439
0.32790908 0.85256345 0.41721372
0.51049382 0.68125611 0.30920279
0.60227315 0.67012655 0.52995215
0.31467511 0.83801623 0.48360072
position of ions in cartesian coordinates (Angst):
4.70454010 2.19991740 4.91818690
5.62126840 4.53831740 3.92815530
3.28082580 3.59167930 6.75232030
3.62360960 5.98652070 5.44173250
3.34792080 2.19707050 5.81552610
6.03924760 3.02358620 4.42449530
2.91227360 5.17516020 6.77255310
4.99886720 6.01780750 4.45678160
3.38945140 1.08537970 6.77815440
2.17247060 2.15808490 4.91586990
6.61355840 2.29912710 3.26396510
7.00881380 3.13245420 5.55295870
1.38294780 5.24586350 6.77594330
3.45155470 5.65458760 8.11424390
3.27909080 8.52563450 4.17213720
5.10493820 6.81256110 3.09202790
6.02273150 6.70126550 5.29952150
3.14675110 8.38016230 4.83600720
--------------------------------------------------------------------------------------------------------
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 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3688455E+03 (-0.1425453E+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 = 1022.23911700
-Hartree energ DENC = -2821.19628445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69474584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01406180
eigenvalues EBANDS = -264.63100530
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.84545288 eV
energy without entropy = 368.83139108 energy(sigma->0) = 368.84076561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3665455E+03 (-0.3543117E+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 = 1022.23911700
-Hartree energ DENC = -2821.19628445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69474584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00362302
eigenvalues EBANDS = -631.16602620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.29999320 eV
energy without entropy = 2.29637018 energy(sigma->0) = 2.29878553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9844073E+02 (-0.9809532E+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 = 1022.23911700
-Hartree energ DENC = -2821.19628445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69474584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01270064
eigenvalues EBANDS = -729.61583194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.14073492 eV
energy without entropy = -96.15343556 energy(sigma->0) = -96.14496847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4313513E+01 (-0.4300604E+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 = 1022.23911700
-Hartree energ DENC = -2821.19628445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69474584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01230682
eigenvalues EBANDS = -733.92895080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.45424760 eV
energy without entropy = -100.46655442 energy(sigma->0) = -100.45834987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8721424E-01 (-0.8716517E-01)
number of electron 50.0000080 magnetization
augmentation part 2.6888826 magnetization
Broyden mixing:
rms(total) = 0.22157E+01 rms(broyden)= 0.22148E+01
rms(prec ) = 0.27278E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2821.19628445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.69474584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01226592
eigenvalues EBANDS = -734.01612415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.54146184 eV
energy without entropy = -100.55372776 energy(sigma->0) = -100.54555048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8598168E+01 (-0.3079572E+01)
number of electron 50.0000069 magnetization
augmentation part 2.1074127 magnetization
Broyden mixing:
rms(total) = 0.11589E+01 rms(broyden)= 0.11586E+01
rms(prec ) = 0.12933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
1.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2921.38234711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.46665365
PAW double counting = 3057.94918638 -2996.26625096
entropy T*S EENTRO = 0.01215278
eigenvalues EBANDS = -630.59695647
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.94329353 eV
energy without entropy = -91.95544631 energy(sigma->0) = -91.94734445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8479654E+00 (-0.1735322E+00)
number of electron 50.0000068 magnetization
augmentation part 2.0265787 magnetization
Broyden mixing:
rms(total) = 0.47669E+00 rms(broyden)= 0.47663E+00
rms(prec ) = 0.58234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2622
1.1050 1.4194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2945.06436799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.48574393
PAW double counting = 4596.22771170 -4534.61429770
entropy T*S EENTRO = 0.01223858
eigenvalues EBANDS = -608.01662479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.09532808 eV
energy without entropy = -91.10756666 energy(sigma->0) = -91.09940761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3731060E+00 (-0.6158004E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0476284 magnetization
Broyden mixing:
rms(total) = 0.16499E+00 rms(broyden)= 0.16497E+00
rms(prec ) = 0.22393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
2.1531 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2960.18464757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77499796
PAW double counting = 5287.64946359 -5226.03264640
entropy T*S EENTRO = 0.01195838
eigenvalues EBANDS = -593.81561622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72222207 eV
energy without entropy = -90.73418045 energy(sigma->0) = -90.72620820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8081766E-01 (-0.1277703E-01)
number of electron 50.0000068 magnetization
augmentation part 2.0451228 magnetization
Broyden mixing:
rms(total) = 0.46018E-01 rms(broyden)= 0.45994E-01
rms(prec ) = 0.86794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
2.3758 1.0636 1.0636 1.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2975.78104912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76621245
PAW double counting = 5537.83139159 -5476.27281148
entropy T*S EENTRO = 0.01185275
eigenvalues EBANDS = -579.07126880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64140441 eV
energy without entropy = -90.65325715 energy(sigma->0) = -90.64535532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8859131E-02 (-0.2710244E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0391765 magnetization
Broyden mixing:
rms(total) = 0.26573E-01 rms(broyden)= 0.26565E-01
rms(prec ) = 0.53447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6408
2.4597 2.4597 0.9830 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2983.45318587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08098938
PAW double counting = 5552.11417822 -5490.56214883
entropy T*S EENTRO = 0.01187895
eigenvalues EBANDS = -571.69852531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63254528 eV
energy without entropy = -90.64442422 energy(sigma->0) = -90.63650493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4314667E-02 (-0.1170568E-02)
number of electron 50.0000068 magnetization
augmentation part 2.0454041 magnetization
Broyden mixing:
rms(total) = 0.17719E-01 rms(broyden)= 0.17710E-01
rms(prec ) = 0.32969E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5067
2.5222 2.2445 1.0352 1.0352 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2986.53910494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07466875
PAW double counting = 5481.54183730 -5419.95375105
entropy T*S EENTRO = 0.01192202
eigenvalues EBANDS = -568.64670022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63685994 eV
energy without entropy = -90.64878196 energy(sigma->0) = -90.64083395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1214209E-02 (-0.3102371E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0412961 magnetization
Broyden mixing:
rms(total) = 0.94701E-02 rms(broyden)= 0.94661E-02
rms(prec ) = 0.22833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5960
2.7757 2.5368 1.3855 1.3855 0.9378 1.0752 1.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2988.42382369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16028665
PAW double counting = 5505.38256440 -5443.80141278
entropy T*S EENTRO = 0.01186231
eigenvalues EBANDS = -566.84181924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63807415 eV
energy without entropy = -90.64993646 energy(sigma->0) = -90.64202826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.4683520E-02 (-0.3508847E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0434121 magnetization
Broyden mixing:
rms(total) = 0.92094E-02 rms(broyden)= 0.92038E-02
rms(prec ) = 0.14873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
3.5067 2.2848 2.2848 0.9371 1.1137 1.1137 0.9613 0.9613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2990.34199606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16771913
PAW double counting = 5491.90068498 -5430.30292114
entropy T*S EENTRO = 0.01181198
eigenvalues EBANDS = -564.95232475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64275767 eV
energy without entropy = -90.65456965 energy(sigma->0) = -90.64669500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1633022E-02 (-0.7721351E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0416645 magnetization
Broyden mixing:
rms(total) = 0.46009E-02 rms(broyden)= 0.45994E-02
rms(prec ) = 0.84850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6839
4.1560 2.6217 2.1192 1.1241 1.1241 1.0961 1.0961 0.9086 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2991.30800122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19504574
PAW double counting = 5498.64306501 -5437.04985536
entropy T*S EENTRO = 0.01182989
eigenvalues EBANDS = -564.01074295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64439069 eV
energy without entropy = -90.65622058 energy(sigma->0) = -90.64833399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.2691634E-02 (-0.1084509E-03)
number of electron 50.0000068 magnetization
augmentation part 2.0415036 magnetization
Broyden mixing:
rms(total) = 0.48095E-02 rms(broyden)= 0.48045E-02
rms(prec ) = 0.70543E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8020
5.4394 2.7000 2.2539 1.5475 1.0535 1.0535 1.0748 1.0748 0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2991.62631433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18745515
PAW double counting = 5495.47832182 -5433.88564607
entropy T*S EENTRO = 0.01185509
eigenvalues EBANDS = -563.68702218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64708233 eV
energy without entropy = -90.65893742 energy(sigma->0) = -90.65103402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.1419080E-02 (-0.2728595E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0415207 magnetization
Broyden mixing:
rms(total) = 0.21502E-02 rms(broyden)= 0.21494E-02
rms(prec ) = 0.33693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8064
5.9848 2.6997 2.3000 1.8032 1.0301 1.0301 1.0892 1.0892 0.9204 0.9620
0.9620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2991.77985416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18792665
PAW double counting = 5497.89373464 -5436.30071831
entropy T*S EENTRO = 0.01183848
eigenvalues EBANDS = -563.53569690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64850141 eV
energy without entropy = -90.66033989 energy(sigma->0) = -90.65244757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.8003335E-03 (-0.1364036E-04)
number of electron 50.0000068 magnetization
augmentation part 2.0417785 magnetization
Broyden mixing:
rms(total) = 0.80562E-03 rms(broyden)= 0.80347E-03
rms(prec ) = 0.17158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
6.8428 2.9908 2.5154 2.1091 1.0403 1.0403 1.1193 1.1193 1.0361 1.0361
0.9106 1.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2991.77487322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18434117
PAW double counting = 5497.40894916 -5435.81567512
entropy T*S EENTRO = 0.01183518
eigenvalues EBANDS = -563.53814710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64930174 eV
energy without entropy = -90.66113692 energy(sigma->0) = -90.65324680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.5945387E-03 (-0.5132422E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0418745 magnetization
Broyden mixing:
rms(total) = 0.78757E-03 rms(broyden)= 0.78729E-03
rms(prec ) = 0.11527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9445
7.1216 3.5570 2.5889 2.2351 1.5968 1.0297 1.0297 1.0760 1.0760 0.9232
0.9232 1.0608 1.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2991.73952746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18124440
PAW double counting = 5497.55206319 -5435.95863780
entropy T*S EENTRO = 0.01183500
eigenvalues EBANDS = -563.57114181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.64989628 eV
energy without entropy = -90.66173128 energy(sigma->0) = -90.65384128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1896901E-03 (-0.1339648E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0418554 magnetization
Broyden mixing:
rms(total) = 0.38134E-03 rms(broyden)= 0.38127E-03
rms(prec ) = 0.53927E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9954
7.5524 4.1457 2.5985 2.3792 1.8727 1.0446 1.0446 1.1381 1.1381 1.0654
1.0654 0.9271 0.9820 0.9820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2991.72691390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18059665
PAW double counting = 5497.64532260 -5436.05194137
entropy T*S EENTRO = 0.01183753
eigenvalues EBANDS = -563.58325566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65008597 eV
energy without entropy = -90.66192350 energy(sigma->0) = -90.65403181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.6806518E-04 (-0.1078815E-05)
number of electron 50.0000068 magnetization
augmentation part 2.0417913 magnetization
Broyden mixing:
rms(total) = 0.22600E-03 rms(broyden)= 0.22574E-03
rms(prec ) = 0.31542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9958
7.6697 4.3703 2.5416 2.4285 1.7343 1.0347 1.0347 1.3218 1.3218 1.4686
1.0843 1.0843 0.9260 0.9584 0.9584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2991.72301575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18084050
PAW double counting = 5497.75611042 -5436.16279166
entropy T*S EENTRO = 0.01183813
eigenvalues EBANDS = -563.58740386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65015403 eV
energy without entropy = -90.66199217 energy(sigma->0) = -90.65410008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.2546810E-04 (-0.2862336E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0417952 magnetization
Broyden mixing:
rms(total) = 0.65217E-04 rms(broyden)= 0.65178E-04
rms(prec ) = 0.11237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0405
7.9057 4.8172 2.7311 2.7311 1.9481 1.9481 1.0406 1.0406 1.2353 1.2353
1.0835 1.0835 0.9916 0.9916 0.9321 0.9321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2991.72013891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18071574
PAW double counting = 5497.47472261 -5435.88139016
entropy T*S EENTRO = 0.01183703
eigenvalues EBANDS = -563.59019399
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65017950 eV
energy without entropy = -90.66201653 energy(sigma->0) = -90.65412518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 438
total energy-change (2. order) :-0.8523533E-05 (-0.1883212E-06)
number of electron 50.0000068 magnetization
augmentation part 2.0417952 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1022.23911700
-Hartree energ DENC = -2991.72238818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18082855
PAW double counting = 5497.40217790 -5435.80889438
entropy T*S EENTRO = 0.01183726
eigenvalues EBANDS = -563.58801738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65018803 eV
energy without entropy = -90.66202529 energy(sigma->0) = -90.65413378
--------------------------------------------------------------------------------------------------------
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 -79.7783 2 -79.6324 3 -79.6608 4 -79.7645 5 -93.2149
6 -93.1430 7 -93.3845 8 -93.4388 9 -39.8299 10 -39.8330
11 -39.7252 12 -39.6535 13 -39.6560 14 -39.6129 15 -40.8362
16 -39.4467 17 -39.3931 18 -40.8574
E-fermi : -5.5856 XC(G=0): -2.6149 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2210 2.00000
2 -23.7146 2.00000
3 -23.6010 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.780 20.592 0.049 0.027 -0.005 -0.061 -0.034 0.006
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-0.021 0.027 0.013 -10.271 0.066 -0.018 12.690 -0.088
0.004 -0.005 -0.037 0.066 -10.364 0.050 -0.088 12.814
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0.027 -0.034 -0.018 12.690 -0.088 0.024 -15.599 0.119
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total augmentation occupancy for first ion, spin component: 1
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0.135 0.124 2.267 -0.029 0.073 0.277 -0.019 0.051
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-0.006 -0.003 0.051 -0.090 0.416 0.014 -0.025 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 48.82347 1196.83473 -223.42115 -89.46907 -59.03320 -729.13748
Hartree 758.84678 1660.38414 572.49346 -59.48134 -41.84717 -470.54657
E(xc) -203.83795 -203.23137 -203.82797 -0.09663 -0.10199 -0.65572
Local -1387.34766 -3418.74426 -931.49897 146.02135 97.87900 1175.66746
n-local 14.17730 12.48128 13.85866 0.29511 0.64501 -0.45583
augment 7.59648 7.10994 7.67278 0.14641 -0.01771 0.94077
Kinetic 748.12038 733.41112 749.66920 1.95668 2.35702 27.28236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.0881477 -4.2213698 -7.5209455 -0.6275019 -0.1190313 3.0949991
in kB -9.7542922 -6.7633831 -12.0498884 -1.0053693 -0.1907092 4.9587374
external PRESSURE = -9.5225212 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
-----------------------------------------------------------------------------------------------
-.335E+02 0.183E+03 0.591E+02 0.351E+02 -.199E+03 -.679E+02 -.133E+01 0.155E+02 0.860E+01 -.807E-04 -.272E-03 -.742E-04
-.110E+03 -.466E+02 0.165E+03 0.114E+03 0.505E+02 -.185E+03 -.445E+01 -.320E+01 0.208E+02 0.101E-03 0.277E-03 0.121E-03
0.627E+02 0.581E+02 -.179E+03 -.565E+02 -.655E+02 0.196E+03 -.603E+01 0.631E+01 -.178E+02 -.211E-03 0.168E-03 0.154E-03
0.899E+02 -.153E+03 0.103E+02 -.102E+03 0.167E+03 -.143E+02 0.119E+02 -.146E+02 0.396E+01 0.291E-03 0.140E-03 0.167E-03
0.116E+03 0.136E+03 -.240E+02 -.118E+03 -.139E+03 0.239E+02 0.196E+01 0.356E+01 0.769E+00 0.267E-03 -.498E-03 -.466E-03
-.167E+03 0.765E+02 0.359E+02 0.171E+03 -.771E+02 -.358E+02 -.331E+01 0.760E+00 -.137E+00 -.229E-03 -.426E-03 0.169E-03
0.106E+03 -.966E+02 -.120E+03 -.108E+03 0.943E+02 0.124E+03 0.220E+01 0.294E+01 -.484E+01 -.956E-04 0.558E-03 0.187E-04
-.552E+02 -.134E+03 0.642E+02 0.622E+02 0.138E+03 -.636E+02 -.619E+01 -.393E+01 -.111E+01 -.129E-03 0.252E-03 0.169E-03
0.821E+01 0.404E+02 -.326E+02 -.812E+01 -.431E+02 0.348E+02 -.105E+00 0.247E+01 -.218E+01 -.329E-04 -.623E-04 -.165E-04
0.458E+02 0.162E+02 0.253E+02 -.484E+02 -.163E+02 -.273E+02 0.255E+01 0.853E-01 0.196E+01 -.137E-04 -.381E-04 0.173E-04
-.302E+02 0.265E+02 0.378E+02 0.315E+02 -.281E+02 -.403E+02 -.125E+01 0.158E+01 0.253E+01 0.247E-04 -.521E-04 -.234E-04
-.451E+02 0.614E+01 -.287E+02 0.471E+02 -.594E+01 0.311E+02 -.205E+01 -.239E+00 -.237E+01 0.353E-04 -.262E-05 0.206E-04
0.494E+02 -.107E+02 -.117E+02 -.517E+02 0.110E+02 0.115E+02 0.295E+01 -.503E-01 -.774E-01 -.137E-04 0.103E-04 0.463E-04
-.476E+01 -.211E+02 -.478E+02 0.569E+01 0.221E+02 0.498E+02 -.104E+01 -.855E+00 -.268E+01 -.151E-04 0.474E-04 0.138E-04
0.616E+01 -.157E+02 0.315E+02 -.461E+01 0.176E+02 -.395E+02 -.111E+01 -.124E+01 0.571E+01 0.370E-04 0.227E-04 0.333E-04
-.767E+01 -.294E+02 0.402E+02 0.710E+01 0.301E+02 -.413E+02 -.386E+00 -.131E+01 0.231E+01 0.102E-04 0.473E-04 0.930E-05
-.392E+02 -.321E+02 -.186E+02 0.414E+02 0.334E+02 0.205E+02 -.214E+01 -.147E+01 -.172E+01 -.565E-04 0.106E-04 -.122E-04
0.160E+02 -.116E+02 -.144E+02 -.177E+02 0.988E+01 0.224E+02 0.116E+01 0.129E+01 -.572E+01 0.411E-04 0.284E-04 0.824E-05
-----------------------------------------------------------------------------------------------
0.671E+01 -.761E+01 -.796E+01 -.213E-13 -.764E-13 0.391E-13 -.671E+01 0.760E+01 0.797E+01 -.695E-04 0.210E-03 0.355E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70454 2.19992 4.91819 0.271493 -0.119667 -0.184146
5.62127 4.53832 3.92816 -0.732774 0.651884 0.574369
3.28083 3.59168 6.75232 0.214334 -1.081123 -0.616715
3.62361 5.98652 5.44173 0.073198 -0.899571 0.003472
3.34792 2.19707 5.81553 -0.111296 0.900144 0.674290
6.03925 3.02359 4.42450 -0.076271 0.144688 0.013972
2.91227 5.17516 6.77255 0.076871 0.624984 -0.247581
4.99887 6.01781 4.45678 0.849634 0.152441 -0.445957
3.38945 1.08538 6.77815 -0.016639 -0.241015 0.076631
2.17247 2.15808 4.91587 -0.109215 -0.040978 -0.077503
6.61356 2.29913 3.26397 -0.007093 0.015541 -0.003888
7.00881 3.13245 5.55296 -0.018604 -0.041730 0.000877
1.38295 5.24586 6.77594 0.691521 0.335693 -0.310038
3.45155 5.65459 8.11424 -0.103230 0.146388 -0.681850
3.27909 8.52563 4.17214 0.436647 0.636976 -2.345096
5.10494 6.81256 3.09203 -0.961602 -0.588994 1.130200
6.02273 6.70127 5.29952 0.010478 -0.161229 0.150224
3.14675 8.38016 4.83601 -0.487451 -0.434431 2.288739
-----------------------------------------------------------------------------------
total drift: 0.001203 -0.004329 0.010310
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6501880261 eV
energy without entropy= -90.6620252892 energy(sigma->0) = -90.65413378
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.005 4.222
2 1.240 2.946 0.005 4.191
3 1.238 2.965 0.005 4.208
4 1.236 2.924 0.004 4.164
5 0.674 0.954 0.299 1.927
6 0.673 0.955 0.303 1.930
7 0.667 0.914 0.280 1.861
8 0.660 0.890 0.261 1.811
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.146 0.001 0.000 0.147
14 0.147 0.001 0.000 0.148
15 0.170 0.002 0.000 0.172
16 0.140 0.000 0.000 0.141
17 0.152 0.001 0.000 0.153
18 0.169 0.002 0.000 0.171
--------------------------------------------------
tot 9.16 15.54 1.16 25.86
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): 160.849
User time (sec): 160.061
System time (sec): 0.788
Elapsed time (sec): 160.997
Maximum memory used (kb): 889048.
Average memory used (kb): N/A
Minor page faults: 162155
Major page faults: 0
Voluntary context switches: 2446