./iterations/neb0_image02_iter38_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 22:14:22
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 0.468 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.377 0.659- 5 1.63 7 1.64
4 0.282 0.638 0.602- 18 0.94 7 1.67
5 0.330 0.246 0.563- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.269 0.517 0.717- 13 1.48 14 1.49 3 1.64 4 1.67
8 0.529 0.639 0.379- 15 1.48 16 1.51 17 1.51 2 1.65
9 0.322 0.123 0.646- 5 1.48
10 0.215 0.253 0.469- 5 1.48
11 0.668 0.256 0.327- 6 1.48
12 0.684 0.350 0.550- 6 1.49
13 0.124 0.499 0.737- 7 1.48
14 0.341 0.548 0.843- 7 1.49
15 0.388 0.678 0.359- 8 1.48
16 0.612 0.702 0.269- 8 1.51
17 0.569 0.688 0.516- 8 1.51
18 0.336 0.714 0.613- 4 0.94
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)
0.467787800 0.237923950 0.475147490
0.543302780 0.475039870 0.374489250
0.334266230 0.377376210 0.659323310
0.281876860 0.637751350 0.601943040
0.329624460 0.245899180 0.562610550
0.595774570 0.330913580 0.432349150
0.269222830 0.516665970 0.716737540
0.528798200 0.639450040 0.378740980
0.322142020 0.123305120 0.645673520
0.214746510 0.253039080 0.469127750
0.668084620 0.256078370 0.327218870
0.684397970 0.349843860 0.550068020
0.123992050 0.499175220 0.736886180
0.340856720 0.547525090 0.843281220
0.387843390 0.678311870 0.358668590
0.612326920 0.701950710 0.269240540
0.569377130 0.688429720 0.516061750
0.335665100 0.713838780 0.613490240
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)
0.46778780 0.23792395 0.47514749
0.54330278 0.47503987 0.37448925
0.33426623 0.37737621 0.65932331
0.28187686 0.63775135 0.60194304
0.32962446 0.24589918 0.56261055
0.59577457 0.33091358 0.43234915
0.26922283 0.51666597 0.71673754
0.52879820 0.63945004 0.37874098
0.32214202 0.12330512 0.64567352
0.21474651 0.25303908 0.46912775
0.66808462 0.25607837 0.32721887
0.68439797 0.34984386 0.55006802
0.12399205 0.49917522 0.73688618
0.34085672 0.54752509 0.84328122
0.38784339 0.67831187 0.35866859
0.61232692 0.70195071 0.26924054
0.56937713 0.68842972 0.51606175
0.33566510 0.71383878 0.61349024
position of ions in cartesian coordinates (Angst):
4.67787800 2.37923950 4.75147490
5.43302780 4.75039870 3.74489250
3.34266230 3.77376210 6.59323310
2.81876860 6.37751350 6.01943040
3.29624460 2.45899180 5.62610550
5.95774570 3.30913580 4.32349150
2.69222830 5.16665970 7.16737540
5.28798200 6.39450040 3.78740980
3.22142020 1.23305120 6.45673520
2.14746510 2.53039080 4.69127750
6.68084620 2.56078370 3.27218870
6.84397970 3.49843860 5.50068020
1.23992050 4.99175220 7.36886180
3.40856720 5.47525090 8.43281220
3.87843390 6.78311870 3.58668590
6.12326920 7.01950710 2.69240540
5.69377130 6.88429720 5.16061750
3.35665100 7.13838780 6.13490240
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3689031E+03 (-0.1430376E+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 = 917.96982958
-Hartree energ DENC = -2710.59737221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97659197
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00672123
eigenvalues EBANDS = -271.16405622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.90308989 eV
energy without entropy = 368.90981112 energy(sigma->0) = 368.90533030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3645119E+03 (-0.3497737E+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 = 917.96982958
-Hartree energ DENC = -2710.59737221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97659197
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00425609
eigenvalues EBANDS = -635.68690044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.39122298 eV
energy without entropy = 4.38696689 energy(sigma->0) = 4.38980428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9978135E+02 (-0.9944062E+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 = 917.96982958
-Hartree energ DENC = -2710.59737221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97659197
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01886685
eigenvalues EBANDS = -735.48285708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.39012289 eV
energy without entropy = -95.40898975 energy(sigma->0) = -95.39641184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4787599E+01 (-0.4775933E+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 = 917.96982958
-Hartree energ DENC = -2710.59737221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97659197
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02754083
eigenvalues EBANDS = -740.27912966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17772150 eV
energy without entropy = -100.20526233 energy(sigma->0) = -100.18690177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9361106E-01 (-0.9357243E-01)
number of electron 49.9999939 magnetization
augmentation part 2.6837926 magnetization
Broyden mixing:
rms(total) = 0.22301E+01 rms(broyden)= 0.22290E+01
rms(prec ) = 0.27420E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2710.59737221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97659197
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02698520
eigenvalues EBANDS = -740.37218508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27133255 eV
energy without entropy = -100.29831775 energy(sigma->0) = -100.28032762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8683345E+01 (-0.3088779E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1229708 magnetization
Broyden mixing:
rms(total) = 0.11751E+01 rms(broyden)= 0.11747E+01
rms(prec ) = 0.13095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2814.08129781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74550112
PAW double counting = 3109.23508234 -3047.66464227
entropy T*S EENTRO = 0.01980105
eigenvalues EBANDS = -633.44741307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58798786 eV
energy without entropy = -91.60778891 energy(sigma->0) = -91.59458821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8305172E+00 (-0.1855737E+00)
number of electron 49.9999948 magnetization
augmentation part 2.0325231 magnetization
Broyden mixing:
rms(total) = 0.48293E+00 rms(broyden)= 0.48286E+00
rms(prec ) = 0.59089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2568
1.1440 1.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2840.88439281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86373567
PAW double counting = 4753.80524472 -4692.36143031
entropy T*S EENTRO = 0.01890911
eigenvalues EBANDS = -607.80451780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75747064 eV
energy without entropy = -90.77637974 energy(sigma->0) = -90.76377367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3874642E+00 (-0.5498017E-01)
number of electron 49.9999948 magnetization
augmentation part 2.0553551 magnetization
Broyden mixing:
rms(total) = 0.17107E+00 rms(broyden)= 0.17106E+00
rms(prec ) = 0.23408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2039 1.1021 1.1021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2855.97712186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09048823
PAW double counting = 5454.31425716 -5392.87611075
entropy T*S EENTRO = 0.01748674
eigenvalues EBANDS = -593.54398675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37000646 eV
energy without entropy = -90.38749320 energy(sigma->0) = -90.37583537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9335099E-01 (-0.1425256E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0587953 magnetization
Broyden mixing:
rms(total) = 0.43136E-01 rms(broyden)= 0.43113E-01
rms(prec ) = 0.87532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
2.3657 1.1059 1.1059 1.4673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2872.50461546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.14314950
PAW double counting = 5766.14576332 -5704.76556513
entropy T*S EENTRO = 0.01732205
eigenvalues EBANDS = -577.91769053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27665547 eV
energy without entropy = -90.29397752 energy(sigma->0) = -90.28242948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.6743064E-02 (-0.4450276E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0484183 magnetization
Broyden mixing:
rms(total) = 0.31351E-01 rms(broyden)= 0.31338E-01
rms(prec ) = 0.54997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5551
2.3067 2.3067 0.9178 1.1221 1.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2881.36477088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50721362
PAW double counting = 5797.57611027 -5736.20916606
entropy T*S EENTRO = 0.01703638
eigenvalues EBANDS = -569.40131652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26991240 eV
energy without entropy = -90.28694879 energy(sigma->0) = -90.27559120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3944927E-02 (-0.7031598E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0507054 magnetization
Broyden mixing:
rms(total) = 0.13671E-01 rms(broyden)= 0.13669E-01
rms(prec ) = 0.32514E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5555
2.6906 2.0048 1.0388 1.1583 1.2203 1.2203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2882.81884614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46924901
PAW double counting = 5743.75212552 -5682.35114427
entropy T*S EENTRO = 0.01690006
eigenvalues EBANDS = -567.94712228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27385733 eV
energy without entropy = -90.29075739 energy(sigma->0) = -90.27949068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3307895E-02 (-0.5930106E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0542456 magnetization
Broyden mixing:
rms(total) = 0.12281E-01 rms(broyden)= 0.12273E-01
rms(prec ) = 0.22766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5416
2.7669 2.5526 0.9564 1.1472 1.1472 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2885.30358024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54116081
PAW double counting = 5743.48576203 -5682.07257490
entropy T*S EENTRO = 0.01695937
eigenvalues EBANDS = -565.54987308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27716523 eV
energy without entropy = -90.29412459 energy(sigma->0) = -90.28281835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.2872480E-02 (-0.1209742E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0532161 magnetization
Broyden mixing:
rms(total) = 0.72949E-02 rms(broyden)= 0.72940E-02
rms(prec ) = 0.14544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6910
3.5586 2.5011 2.1538 0.9390 1.0933 1.0933 1.0946 1.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2886.20034876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52675996
PAW double counting = 5725.90549654 -5664.48840937
entropy T*S EENTRO = 0.01686297
eigenvalues EBANDS = -564.64537983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28003771 eV
energy without entropy = -90.29690068 energy(sigma->0) = -90.28565870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3147648E-02 (-0.1191692E-03)
number of electron 49.9999948 magnetization
augmentation part 2.0521340 magnetization
Broyden mixing:
rms(total) = 0.51568E-02 rms(broyden)= 0.51546E-02
rms(prec ) = 0.86029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
4.3994 2.4816 2.3697 1.1372 1.1372 1.0289 0.8983 1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2887.67278036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56297020
PAW double counting = 5737.07901011 -5675.66212717
entropy T*S EENTRO = 0.01675824
eigenvalues EBANDS = -563.21199714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28318535 eV
energy without entropy = -90.29994359 energy(sigma->0) = -90.28877143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2325656E-02 (-0.3308619E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0514228 magnetization
Broyden mixing:
rms(total) = 0.34578E-02 rms(broyden)= 0.34568E-02
rms(prec ) = 0.55457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8081
5.3346 2.6971 2.2816 1.5348 1.0915 1.0915 1.0959 1.0959 0.9289 0.9289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2888.09818805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57154968
PAW double counting = 5740.25904006 -5678.84486064
entropy T*S EENTRO = 0.01676848
eigenvalues EBANDS = -562.79480131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28551101 eV
energy without entropy = -90.30227949 energy(sigma->0) = -90.29110050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1511004E-02 (-0.5058593E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0528637 magnetization
Broyden mixing:
rms(total) = 0.31638E-02 rms(broyden)= 0.31611E-02
rms(prec ) = 0.44336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8805
5.8799 2.9683 2.5717 1.8509 1.0530 1.0530 1.1604 1.1604 1.1792 0.9202
0.8883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2888.05028894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55813233
PAW double counting = 5735.59109153 -5674.17369545
entropy T*S EENTRO = 0.01677687
eigenvalues EBANDS = -562.83401914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28702201 eV
energy without entropy = -90.30379888 energy(sigma->0) = -90.29261430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.7611324E-03 (-0.1537867E-04)
number of electron 49.9999948 magnetization
augmentation part 2.0526793 magnetization
Broyden mixing:
rms(total) = 0.14887E-02 rms(broyden)= 0.14879E-02
rms(prec ) = 0.20107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
6.2057 2.9198 2.4918 1.9330 1.0409 1.0409 1.1545 1.1545 1.0590 1.0590
0.8829 0.8829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2888.13016857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55914083
PAW double counting = 5737.88379706 -5676.46702645
entropy T*S EENTRO = 0.01673812
eigenvalues EBANDS = -562.75524491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28778315 eV
energy without entropy = -90.30452126 energy(sigma->0) = -90.29336252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1348416E-03 (-0.3364065E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0525468 magnetization
Broyden mixing:
rms(total) = 0.74043E-03 rms(broyden)= 0.73997E-03
rms(prec ) = 0.11649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
6.8557 3.4913 2.5386 2.4146 1.5700 1.0120 1.0120 1.1313 1.1313 1.0695
1.0695 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2888.11016400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55832738
PAW double counting = 5738.05204913 -5676.63528803
entropy T*S EENTRO = 0.01674493
eigenvalues EBANDS = -562.77456818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28791799 eV
energy without entropy = -90.30466292 energy(sigma->0) = -90.29349963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.2491431E-03 (-0.3451351E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0523846 magnetization
Broyden mixing:
rms(total) = 0.48463E-03 rms(broyden)= 0.48426E-03
rms(prec ) = 0.68455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9208
7.3797 3.9758 2.6299 2.2453 1.5975 1.0035 1.0035 1.0910 1.0910 1.0893
1.0893 0.9655 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2888.09758976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55750369
PAW double counting = 5738.78596884 -5677.36919714
entropy T*S EENTRO = 0.01674520
eigenvalues EBANDS = -562.78657875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28816713 eV
energy without entropy = -90.30491233 energy(sigma->0) = -90.29374887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3102894E-04 (-0.1774863E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0523677 magnetization
Broyden mixing:
rms(total) = 0.40104E-03 rms(broyden)= 0.40101E-03
rms(prec ) = 0.55145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9484
7.5229 4.0619 2.4196 2.4196 1.6122 1.6122 1.0344 1.0344 1.2145 1.2145
1.1886 1.0434 1.0434 0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2888.09126414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55732846
PAW double counting = 5738.74224387 -5677.32551560
entropy T*S EENTRO = 0.01674508
eigenvalues EBANDS = -562.79271661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28819816 eV
energy without entropy = -90.30494324 energy(sigma->0) = -90.29377985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.6356118E-04 (-0.1491181E-05)
number of electron 49.9999948 magnetization
augmentation part 2.0524497 magnetization
Broyden mixing:
rms(total) = 0.38342E-03 rms(broyden)= 0.38314E-03
rms(prec ) = 0.49658E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9856
7.7486 4.7253 2.8205 2.6687 1.9772 1.5766 1.0312 1.0312 1.1315 1.1315
1.1451 1.1451 0.9286 0.9286 0.8903 0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2888.06889810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55637310
PAW double counting = 5737.81649483 -5676.39963824
entropy T*S EENTRO = 0.01674360
eigenvalues EBANDS = -562.81431769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28826172 eV
energy without entropy = -90.30500532 energy(sigma->0) = -90.29384292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.8572711E-05 (-0.2670919E-06)
number of electron 49.9999948 magnetization
augmentation part 2.0524497 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 917.96982958
-Hartree energ DENC = -2888.07368371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55671813
PAW double counting = 5738.08464368 -5676.66788214
entropy T*S EENTRO = 0.01674374
eigenvalues EBANDS = -562.80979077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28827029 eV
energy without entropy = -90.30501403 energy(sigma->0) = -90.29385154
--------------------------------------------------------------------------------------------------------
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 -79.6165 2 -79.6418 3 -79.7428 4 -79.6192 5 -93.0737
6 -93.0246 7 -93.0772 8 -92.7434 9 -39.6757 10 -39.6418
11 -39.5838 12 -39.5794 13 -39.6299 14 -39.7683 15 -39.6024
16 -39.6105 17 -39.6471 18 -44.3871
E-fermi : -5.7329 XC(G=0): -2.6420 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2774 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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
13.666 -16.744 -0.048 -0.022 0.005 0.060 0.028 -0.007
-16.744 20.545 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.237 0.011 -0.037 12.643 -0.015 0.050
-0.022 0.028 0.011 -10.236 0.061 -0.015 12.642 -0.081
0.005 -0.007 -0.037 0.061 -10.328 0.050 -0.081 12.765
0.060 -0.077 12.643 -0.015 0.050 -15.533 0.020 -0.067
0.028 -0.035 -0.015 12.642 -0.081 0.020 -15.532 0.109
-0.007 0.009 0.050 -0.081 12.765 -0.067 0.109 -15.697
total augmentation occupancy for first ion, spin component: 1
3.018 0.576 0.168 0.076 -0.019 0.068 0.031 -0.007
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0.168 0.155 2.280 -0.022 0.073 0.286 -0.015 0.051
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0.031 0.014 -0.015 0.288 -0.084 -0.005 0.042 -0.023
-0.007 -0.003 0.051 -0.083 0.411 0.014 -0.023 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -33.34865 1076.71627 -125.39991 -56.88003 -35.84200 -592.27325
Hartree 728.84636 1467.21327 692.03237 -61.42168 -25.69952 -436.63841
E(xc) -204.51240 -203.49217 -204.57724 0.11375 -0.00663 -0.28273
Local -1281.49112 -3086.42254 -1162.92989 128.05868 63.02144 1020.36676
n-local 17.12871 15.65628 15.41296 -0.38580 -0.38880 -0.03217
augment 7.63538 6.00025 8.31310 -0.63449 -0.00159 0.22018
Kinetic 757.00029 714.17020 766.39575 -7.72081 0.06497 8.37346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2083825 -2.6253879 -3.2198011 1.1296136 1.1478919 -0.2661567
in kB -1.9360430 -4.2063370 -5.1586923 1.8098414 1.8391264 -0.4264303
external PRESSURE = -3.7670241 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.191E+03 0.638E+02 0.376E+02 -.211E+03 -.728E+02 -.222E+01 0.195E+02 0.894E+01 -.496E-04 -.121E-02 0.166E-03
-.554E+02 -.441E+02 0.136E+03 0.476E+02 0.402E+02 -.148E+03 0.792E+01 0.399E+01 0.124E+02 0.495E-03 0.536E-03 0.426E-03
0.181E+02 0.499E+02 -.137E+03 -.433E+01 -.510E+02 0.146E+03 -.138E+02 0.118E+01 -.812E+01 -.534E-03 -.340E-03 -.315E-04
0.103E+03 -.137E+03 0.347E+02 -.126E+03 0.125E+03 -.618E+02 0.223E+02 0.104E+02 0.274E+02 -.784E-03 0.683E-03 -.468E-03
0.119E+03 0.136E+03 -.627E+01 -.122E+03 -.138E+03 0.569E+01 0.248E+01 0.198E+01 0.473E+00 -.947E-04 -.110E-02 -.476E-03
-.167E+03 0.600E+02 0.246E+02 0.170E+03 -.615E+02 -.240E+02 -.365E+01 0.160E+01 -.709E+00 0.577E-03 -.154E-02 0.582E-03
0.813E+02 -.390E+02 -.149E+03 -.836E+02 0.399E+02 0.153E+03 0.228E+01 -.454E+00 -.384E+01 -.523E-03 0.150E-02 -.235E-03
-.326E+02 -.144E+03 0.493E+02 0.310E+02 0.148E+03 -.491E+02 0.181E+01 -.358E+01 -.151E+00 -.182E-03 0.177E-02 0.128E-03
0.118E+02 0.427E+02 -.261E+02 -.119E+02 -.454E+02 0.280E+02 0.158E+00 0.264E+01 -.178E+01 -.400E-04 -.134E-03 -.140E-04
0.450E+02 0.137E+02 0.280E+02 -.476E+02 -.135E+02 -.301E+02 0.246E+01 -.142E+00 0.203E+01 -.480E-04 -.878E-04 0.250E-04
-.340E+02 0.264E+02 0.337E+02 0.356E+02 -.281E+02 -.361E+02 -.158E+01 0.166E+01 0.228E+01 0.887E-04 -.182E-03 -.145E-04
-.434E+02 0.251E+01 -.306E+02 0.453E+02 -.200E+01 0.332E+02 -.190E+01 -.368E+00 -.251E+01 0.125E-03 -.910E-04 0.906E-04
0.489E+02 0.553E+00 -.203E+02 -.523E+02 -.101E+01 0.208E+02 0.320E+01 0.341E+00 -.428E+00 -.662E-04 0.456E-04 0.571E-05
-.114E+02 -.132E+02 -.471E+02 0.129E+02 0.139E+02 0.498E+02 -.152E+01 -.613E+00 -.272E+01 -.120E-04 0.916E-04 0.867E-04
0.285E+02 -.256E+02 0.239E+02 -.318E+02 0.264E+02 -.244E+02 0.311E+01 -.827E+00 0.388E+00 -.236E-06 0.179E-03 0.604E-04
-.232E+02 -.253E+02 0.306E+02 0.248E+02 0.264E+02 -.325E+02 -.163E+01 -.125E+01 0.219E+01 -.563E-05 0.176E-03 -.135E-04
-.242E+02 -.286E+02 -.247E+02 0.250E+02 0.295E+02 0.271E+02 -.790E+00 -.928E+00 -.268E+01 -.538E-04 0.159E-03 0.998E-05
-.431E+02 -.927E+02 -.154E+02 0.494E+02 0.102E+03 0.166E+02 -.523E+01 -.765E+01 -.914E+00 -.497E-03 -.543E-03 -.123E-03
-----------------------------------------------------------------------------------------------
-.134E+02 -.274E+02 -.322E+02 0.639E-13 0.284E-13 0.497E-13 0.134E+02 0.274E+02 0.322E+02 -.160E-02 -.881E-04 0.206E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67788 2.37924 4.75147 0.005637 -0.096776 -0.017548
5.43303 4.75040 3.74489 0.117303 0.050315 -0.082607
3.34266 3.77376 6.59323 -0.052137 0.153364 0.185495
2.81877 6.37751 6.01943 -1.054103 -1.737440 0.285945
3.29624 2.45899 5.62611 -0.014526 -0.166719 -0.111135
5.95775 3.30914 4.32349 0.040655 0.050406 -0.058133
2.69223 5.16666 7.16738 0.028740 0.452076 -0.481531
5.28798 6.39450 3.78741 0.253270 0.024998 0.100068
3.22142 1.23305 6.45674 -0.001059 -0.055157 0.097159
2.14747 2.53039 4.69128 -0.120526 0.047531 -0.050961
6.68085 2.56078 3.27219 0.018645 0.029039 -0.173823
6.84398 3.49844 5.50068 0.012101 0.139489 0.103987
1.23992 4.99175 7.36886 -0.159097 -0.118284 0.068265
3.40857 5.47525 8.43281 0.043175 0.132614 -0.016026
3.87843 6.78312 3.58669 -0.174409 0.016201 -0.160181
6.12327 7.01951 2.69241 -0.069733 -0.175369 0.322489
5.69377 6.88430 5.16062 0.085811 0.002755 -0.310706
3.35665 7.13839 6.13490 1.040252 1.250956 0.299242
-----------------------------------------------------------------------------------
total drift: -0.004964 -0.016545 -0.000822
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2882702938 eV
energy without entropy= -90.3050140311 energy(sigma->0) = -90.29385154
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.976 0.005 4.219
2 1.231 2.977 0.004 4.213
3 1.234 2.983 0.005 4.222
4 1.242 2.963 0.011 4.216
5 0.673 0.968 0.315 1.955
6 0.671 0.963 0.311 1.945
7 0.672 0.955 0.294 1.922
8 0.685 0.968 0.201 1.854
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.163 0.007 0.001 0.170
--------------------------------------------------
tot 9.18 15.77 1.15 26.09
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.268
User time (sec): 159.000
System time (sec): 1.268
Elapsed time (sec): 160.535
Maximum memory used (kb): 888160.
Average memory used (kb): N/A
Minor page faults: 170777
Major page faults: 0
Voluntary context switches: 3687