iterations/neb0_image07_iter52_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 22:53:55
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 0.218 0.482- 6 1.65 5 1.65
2 0.549 0.464 0.401- 8 1.64 6 1.64
3 0.334 0.355 0.673- 7 1.65 5 1.65
4 0.366 0.590 0.550- 7 1.65 8 1.67
5 0.332 0.225 0.572- 9 1.48 10 1.50 1 1.65 3 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.50 2 1.64 1 1.65
7 0.297 0.516 0.680- 14 1.50 13 1.50 3 1.65 4 1.65
8 0.501 0.611 0.455- 16 1.48 17 1.49 2 1.64 4 1.67
9 0.328 0.106 0.660- 5 1.48
10 0.215 0.234 0.479- 5 1.50
11 0.663 0.251 0.324- 6 1.48
12 0.694 0.330 0.557- 6 1.50
13 0.149 0.536 0.677- 7 1.50
14 0.353 0.571 0.808- 7 1.50
15 0.345 0.811 0.418- 18 0.75
16 0.486 0.684 0.327- 8 1.48
17 0.601 0.680 0.542- 8 1.49
18 0.328 0.778 0.482- 15 0.75
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)
0.470472290 0.218011300 0.482253010
0.548999240 0.463926020 0.401245030
0.333609110 0.355197630 0.673480660
0.365893620 0.589987070 0.549850570
0.331815230 0.224930610 0.571701640
0.598818890 0.313043470 0.442713280
0.297454130 0.515607300 0.680346710
0.501148370 0.610835310 0.455002540
0.328384920 0.106083520 0.659840060
0.214727090 0.234101410 0.479006270
0.663372830 0.251381170 0.324045510
0.693825640 0.329593890 0.557193770
0.148663890 0.536011730 0.677278400
0.352788630 0.571118970 0.808029770
0.345443010 0.810806040 0.418025000
0.486225180 0.683827190 0.327099710
0.600874940 0.680146210 0.541505040
0.327569130 0.777909140 0.482441000
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)
0.47047229 0.21801130 0.48225301
0.54899924 0.46392602 0.40124503
0.33360911 0.35519763 0.67348066
0.36589362 0.58998707 0.54985057
0.33181523 0.22493061 0.57170164
0.59881889 0.31304347 0.44271328
0.29745413 0.51560730 0.68034671
0.50114837 0.61083531 0.45500254
0.32838492 0.10608352 0.65984006
0.21472709 0.23410141 0.47900627
0.66337283 0.25138117 0.32404551
0.69382564 0.32959389 0.55719377
0.14866389 0.53601173 0.67727840
0.35278863 0.57111897 0.80802977
0.34544301 0.81080604 0.41802500
0.48622518 0.68382719 0.32709971
0.60087494 0.68014621 0.54150504
0.32756913 0.77790914 0.48244100
position of ions in cartesian coordinates (Angst):
4.70472290 2.18011300 4.82253010
5.48999240 4.63926020 4.01245030
3.33609110 3.55197630 6.73480660
3.65893620 5.89987070 5.49850570
3.31815230 2.24930610 5.71701640
5.98818890 3.13043470 4.42713280
2.97454130 5.15607300 6.80346710
5.01148370 6.10835310 4.55002540
3.28384920 1.06083520 6.59840060
2.14727090 2.34101410 4.79006270
6.63372830 2.51381170 3.24045510
6.93825640 3.29593890 5.57193770
1.48663890 5.36011730 6.77278400
3.52788630 5.71118970 8.08029770
3.45443010 8.10806040 4.18025000
4.86225180 6.83827190 3.27099710
6.00874940 6.80146210 5.41505040
3.27569130 7.77909140 4.82441000
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1352
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3737408E+03 (-0.1430642E+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 = 1117.54937178
-Hartree energ DENC = -2909.20417509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34303275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00821894
eigenvalues EBANDS = -267.68047695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.74078942 eV
energy without entropy = 373.73257048 energy(sigma->0) = 373.73804977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3699329E+03 (-0.3570857E+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 = 1117.54937178
-Hartree energ DENC = -2909.20417509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34303275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00464485
eigenvalues EBANDS = -637.60976004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.80793223 eV
energy without entropy = 3.80328738 energy(sigma->0) = 3.80638395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1001855E+03 (-0.9984778E+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 = 1117.54937178
-Hartree energ DENC = -2909.20417509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34303275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01587300
eigenvalues EBANDS = -737.80647345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37755302 eV
energy without entropy = -96.39342602 energy(sigma->0) = -96.38284402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4336110E+01 (-0.4325923E+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 = 1117.54937178
-Hartree energ DENC = -2909.20417509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34303275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02166533
eigenvalues EBANDS = -742.14837622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.71366347 eV
energy without entropy = -100.73532880 energy(sigma->0) = -100.72088524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8529635E-01 (-0.8526139E-01)
number of electron 50.0000058 magnetization
augmentation part 2.6934370 magnetization
Broyden mixing:
rms(total) = 0.22554E+01 rms(broyden)= 0.22545E+01
rms(prec ) = 0.27579E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -2909.20417509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.34303275
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02123077
eigenvalues EBANDS = -742.23323800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.79895981 eV
energy without entropy = -100.82019058 energy(sigma->0) = -100.80603673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8559090E+01 (-0.3064032E+01)
number of electron 50.0000049 magnetization
augmentation part 2.1247700 magnetization
Broyden mixing:
rms(total) = 0.11801E+01 rms(broyden)= 0.11797E+01
rms(prec ) = 0.13127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1872
1.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3010.68264937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08520059
PAW double counting = 3135.72497273 -3074.09483454
entropy T*S EENTRO = 0.02262491
eigenvalues EBANDS = -637.47970683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.23986955 eV
energy without entropy = -92.26249445 energy(sigma->0) = -92.24741118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8570557E+00 (-0.1649149E+00)
number of electron 50.0000048 magnetization
augmentation part 2.0385964 magnetization
Broyden mixing:
rms(total) = 0.48157E+00 rms(broyden)= 0.48150E+00
rms(prec ) = 0.58678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1105 1.4408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3037.01544501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21157278
PAW double counting = 4815.13375052 -4753.61804457
entropy T*S EENTRO = 0.01887829
eigenvalues EBANDS = -612.29804887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38281387 eV
energy without entropy = -91.40169217 energy(sigma->0) = -91.38910664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3824356E+00 (-0.5703272E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0585355 magnetization
Broyden mixing:
rms(total) = 0.16214E+00 rms(broyden)= 0.16213E+00
rms(prec ) = 0.22287E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4653
2.1768 1.1096 1.1096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3052.85962365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50078382
PAW double counting = 5570.49871535 -5508.98883398
entropy T*S EENTRO = 0.01607573
eigenvalues EBANDS = -597.35201850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00037827 eV
energy without entropy = -91.01645400 energy(sigma->0) = -91.00573684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8495000E-01 (-0.1299995E-01)
number of electron 50.0000048 magnetization
augmentation part 2.0600262 magnetization
Broyden mixing:
rms(total) = 0.42980E-01 rms(broyden)= 0.42957E-01
rms(prec ) = 0.87362E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5871
2.4730 1.0921 1.0921 1.6912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3068.84045823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49318915
PAW double counting = 5857.97424918 -5796.51896820
entropy T*S EENTRO = 0.01562940
eigenvalues EBANDS = -582.22359255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91542827 eV
energy without entropy = -90.93105766 energy(sigma->0) = -90.92063807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1019544E-01 (-0.4852911E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0494475 magnetization
Broyden mixing:
rms(total) = 0.31290E-01 rms(broyden)= 0.31277E-01
rms(prec ) = 0.54224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6203
2.4477 2.4477 0.9327 1.1368 1.1368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3079.28603159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90590913
PAW double counting = 5874.99505926 -5813.55489566
entropy T*S EENTRO = 0.01583539
eigenvalues EBANDS = -572.16563232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90523282 eV
energy without entropy = -90.92106821 energy(sigma->0) = -90.91051129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4388392E-02 (-0.1189678E-02)
number of electron 50.0000048 magnetization
augmentation part 2.0561203 magnetization
Broyden mixing:
rms(total) = 0.13763E-01 rms(broyden)= 0.13756E-01
rms(prec ) = 0.30199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6276
2.7212 2.2247 0.9332 1.1456 1.1456 1.5954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3080.27856923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80249881
PAW double counting = 5789.42997718 -5727.94457207
entropy T*S EENTRO = 0.01571434
eigenvalues EBANDS = -571.11919323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.90962122 eV
energy without entropy = -90.92533555 energy(sigma->0) = -90.91485933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.3162821E-02 (-0.3723454E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0583856 magnetization
Broyden mixing:
rms(total) = 0.14695E-01 rms(broyden)= 0.14693E-01
rms(prec ) = 0.23171E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6888
3.1720 2.6726 1.7320 1.0139 1.0139 1.1086 1.1086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3082.99163789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88059399
PAW double counting = 5800.66248842 -5739.16894891
entropy T*S EENTRO = 0.01557868
eigenvalues EBANDS = -568.49538131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91278404 eV
energy without entropy = -90.92836272 energy(sigma->0) = -90.91797693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3535194E-02 (-0.2327022E-03)
number of electron 50.0000048 magnetization
augmentation part 2.0545968 magnetization
Broyden mixing:
rms(total) = 0.56281E-02 rms(broyden)= 0.56222E-02
rms(prec ) = 0.10626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7533
4.0234 2.4525 2.2799 0.9512 1.0737 1.0737 1.0861 1.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3084.68655571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90616514
PAW double counting = 5804.52776103 -5743.03762617
entropy T*S EENTRO = 0.01562633
eigenvalues EBANDS = -566.82621283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91631923 eV
energy without entropy = -90.93194556 energy(sigma->0) = -90.92152801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2491741E-02 (-0.7043707E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0535656 magnetization
Broyden mixing:
rms(total) = 0.54336E-02 rms(broyden)= 0.54326E-02
rms(prec ) = 0.81345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8775
5.2969 2.6475 2.3289 1.4900 1.1046 1.1046 0.9223 1.0015 1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3085.63837679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93460469
PAW double counting = 5816.86551453 -5755.37676552
entropy T*S EENTRO = 0.01563583
eigenvalues EBANDS = -565.90394669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91881097 eV
energy without entropy = -90.93444680 energy(sigma->0) = -90.92402291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2806747E-02 (-0.3152649E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0536646 magnetization
Broyden mixing:
rms(total) = 0.37276E-02 rms(broyden)= 0.37271E-02
rms(prec ) = 0.52337E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9483
6.2108 2.7641 2.3338 2.0104 0.9360 0.9360 1.0886 1.0886 1.0573 1.0573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3085.88445794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93092829
PAW double counting = 5813.44236396 -5751.95519825
entropy T*S EENTRO = 0.01564666
eigenvalues EBANDS = -565.65542341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92161772 eV
energy without entropy = -90.93726438 energy(sigma->0) = -90.92683327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1279786E-02 (-0.3735274E-04)
number of electron 50.0000048 magnetization
augmentation part 2.0553408 magnetization
Broyden mixing:
rms(total) = 0.23520E-02 rms(broyden)= 0.23496E-02
rms(prec ) = 0.32431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0280
6.8093 3.2336 2.6332 1.8785 1.4493 1.0823 1.0823 1.1418 1.1418 0.9279
0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3085.70387688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91393133
PAW double counting = 5806.50885900 -5745.01856462
entropy T*S EENTRO = 0.01563207
eigenvalues EBANDS = -565.82340138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92289751 eV
energy without entropy = -90.93852958 energy(sigma->0) = -90.92810820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.6614212E-03 (-0.9644841E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0549256 magnetization
Broyden mixing:
rms(total) = 0.11139E-02 rms(broyden)= 0.11133E-02
rms(prec ) = 0.14506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.0957 3.5083 2.6090 2.2320 1.7811 1.0747 1.0747 1.1060 1.1060 0.9310
0.9310 0.8555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3085.76489651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91733512
PAW double counting = 5809.94201126 -5748.45279049
entropy T*S EENTRO = 0.01564139
eigenvalues EBANDS = -565.76538267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92355893 eV
energy without entropy = -90.93920031 energy(sigma->0) = -90.92877272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2168498E-03 (-0.3217438E-05)
number of electron 50.0000048 magnetization
augmentation part 2.0547827 magnetization
Broyden mixing:
rms(total) = 0.65544E-03 rms(broyden)= 0.65526E-03
rms(prec ) = 0.84376E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0273
7.3453 3.9795 2.4939 2.4939 1.7488 1.0990 1.0990 1.1271 1.1271 1.0379
1.0379 0.8552 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3085.71232902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91480457
PAW double counting = 5810.05380799 -5748.56441220
entropy T*S EENTRO = 0.01563861
eigenvalues EBANDS = -565.81580870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92377578 eV
energy without entropy = -90.93941439 energy(sigma->0) = -90.92898865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6372574E-04 (-0.5697301E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0547820 magnetization
Broyden mixing:
rms(total) = 0.31250E-03 rms(broyden)= 0.31233E-03
rms(prec ) = 0.41801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0266
7.5841 4.2343 2.5408 2.5408 1.6126 1.3031 1.3031 1.1195 1.1195 1.1188
1.1188 0.9401 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3085.69734590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91399362
PAW double counting = 5809.94084175 -5748.45146698
entropy T*S EENTRO = 0.01563763
eigenvalues EBANDS = -565.83002258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92383950 eV
energy without entropy = -90.93947713 energy(sigma->0) = -90.92905204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.3747770E-04 (-0.5022596E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0547870 magnetization
Broyden mixing:
rms(total) = 0.27440E-03 rms(broyden)= 0.27428E-03
rms(prec ) = 0.35575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0662
7.8493 4.6943 2.6740 2.6740 1.8985 1.8985 1.1229 1.1229 1.1225 1.1225
1.0588 1.0588 0.9179 0.9179 0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3085.69634069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91394520
PAW double counting = 5810.07202520 -5748.58269390
entropy T*S EENTRO = 0.01564166
eigenvalues EBANDS = -565.83097742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92387698 eV
energy without entropy = -90.93951864 energy(sigma->0) = -90.92909087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1974612E-04 (-0.2470446E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0547520 magnetization
Broyden mixing:
rms(total) = 0.18323E-03 rms(broyden)= 0.18320E-03
rms(prec ) = 0.22998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0456
7.9491 4.8893 2.9372 2.4859 2.1984 1.8530 1.1827 1.1827 1.0593 1.0593
1.1071 1.1071 0.9559 0.9559 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3085.70644484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91468859
PAW double counting = 5810.55246241 -5749.06329487
entropy T*S EENTRO = 0.01564285
eigenvalues EBANDS = -565.82147384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92389673 eV
energy without entropy = -90.93953957 energy(sigma->0) = -90.92911101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3997141E-05 (-0.1154672E-06)
number of electron 50.0000048 magnetization
augmentation part 2.0547520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1117.54937178
-Hartree energ DENC = -3085.71246247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91508207
PAW double counting = 5810.68628778 -5749.19720156
entropy T*S EENTRO = 0.01564055
eigenvalues EBANDS = -565.81577007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92390072 eV
energy without entropy = -90.93954128 energy(sigma->0) = -90.92911424
--------------------------------------------------------------------------------------------------------
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 -79.6898 2 -79.6460 3 -79.7132 4 -79.7043 5 -93.1780
6 -93.1031 7 -93.2258 8 -93.1768 9 -39.6951 10 -39.7391
11 -39.6668 12 -39.6265 13 -39.6896 14 -39.6799 15 -40.3655
16 -39.6739 17 -39.6813 18 -40.5249
E-fermi : -5.7409 XC(G=0): -2.5760 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3094 2.00000
2 -23.7728 2.00000
3 -23.7616 2.00000
4 -23.2046 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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-16.759 20.565 0.061 0.030 -0.005 -0.077 -0.038 0.006
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-0.024 0.030 0.009 -10.252 0.058 -0.012 12.665 -0.078
0.004 -0.005 -0.038 0.058 -10.345 0.051 -0.078 12.788
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0.030 -0.038 -0.012 12.665 -0.078 0.017 -15.564 0.105
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.003 0.052 -0.080 0.406 0.015 -0.022 0.075
------------------------ 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 36.19883 1268.21697 -186.86857 -69.61170 -38.04859 -720.10956
Hartree 760.38281 1712.38483 612.92888 -54.13936 -31.87663 -471.11896
E(xc) -204.61618 -203.94144 -204.74455 -0.12327 -0.10687 -0.60680
Local -1377.37665 -3540.31527 -1011.38137 123.07837 67.56806 1168.82410
n-local 14.19251 14.28689 15.66588 0.62988 0.90852 -0.03678
augment 7.65899 6.96283 7.71236 -0.05127 -0.08679 0.76575
Kinetic 752.52753 734.51356 754.79055 -1.23671 0.75057 22.92528
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4991089 -0.3585759 -4.3637661 -1.4540522 -0.8917286 0.6430237
in kB -5.6061930 -0.5745022 -6.9915271 -2.3296494 -1.4287073 1.0302381
external PRESSURE = -4.3907408 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
-----------------------------------------------------------------------------------------------
-.359E+02 0.199E+03 0.712E+02 0.375E+02 -.219E+03 -.809E+02 -.172E+01 0.197E+02 0.980E+01 0.836E-04 -.512E-03 -.139E-03
-.110E+03 -.400E+02 0.172E+03 0.110E+03 0.406E+02 -.192E+03 0.617E+00 -.969E+00 0.197E+02 0.942E-04 0.868E-04 -.441E-03
0.605E+02 0.690E+02 -.192E+03 -.530E+02 -.756E+02 0.210E+03 -.757E+01 0.654E+01 -.183E+02 0.103E-03 -.274E-03 0.613E-03
0.949E+02 -.148E+03 -.310E-01 -.107E+03 0.158E+03 -.688E+01 0.117E+02 -.971E+01 0.685E+01 -.128E-03 0.439E-03 0.101E-03
0.122E+03 0.138E+03 -.883E+01 -.125E+03 -.140E+03 0.932E+01 0.254E+01 0.235E+01 -.365E+00 0.305E-03 0.270E-03 0.231E-03
-.173E+03 0.734E+02 0.371E+02 0.177E+03 -.736E+02 -.372E+02 -.312E+01 0.259E+00 0.358E-01 -.354E-03 0.192E-04 -.739E-04
0.110E+03 -.824E+02 -.141E+03 -.112E+03 0.834E+02 0.144E+03 0.163E+01 -.856E+00 -.256E+01 0.259E-03 -.318E-03 -.168E-03
-.784E+02 -.154E+03 0.530E+02 0.821E+02 0.156E+03 -.547E+02 -.383E+01 -.216E+01 0.191E+01 -.201E-03 -.215E-03 0.365E-04
0.114E+02 0.421E+02 -.290E+02 -.115E+02 -.448E+02 0.309E+02 0.546E-01 0.258E+01 -.196E+01 0.269E-05 -.303E-04 0.215E-04
0.462E+02 0.137E+02 0.270E+02 -.486E+02 -.135E+02 -.289E+02 0.244E+01 -.184E+00 0.194E+01 -.147E-04 -.113E-04 0.444E-05
-.327E+02 0.235E+02 0.388E+02 0.341E+02 -.248E+02 -.414E+02 -.139E+01 0.133E+01 0.258E+01 0.112E-05 -.315E-04 -.435E-04
-.460E+02 0.524E+01 -.293E+02 0.479E+02 -.504E+01 0.316E+02 -.198E+01 -.375E+00 -.236E+01 0.277E-04 0.156E-05 0.336E-04
0.508E+02 -.131E+02 -.125E+02 -.536E+02 0.135E+02 0.123E+02 0.308E+01 -.421E+00 0.319E-01 -.351E-04 -.111E-04 0.406E-04
-.537E+01 -.224E+02 -.488E+02 0.652E+01 0.234E+02 0.513E+02 -.114E+01 -.116E+01 -.268E+01 0.154E-04 0.752E-05 0.534E-04
0.767E+01 -.297E+02 0.304E+02 -.660E+01 0.325E+02 -.351E+02 -.117E+01 -.228E+01 0.448E+01 0.150E-04 0.118E-04 0.582E-04
-.368E+01 -.315E+02 0.446E+02 0.318E+01 0.331E+02 -.473E+02 0.240E+00 -.156E+01 0.284E+01 0.210E-04 0.322E-04 -.377E-04
-.398E+02 -.326E+02 -.199E+02 0.420E+02 0.340E+02 0.217E+02 -.208E+01 -.149E+01 -.182E+01 -.427E-05 0.337E-04 0.537E-05
0.220E+02 -.235E+02 -.814E+01 -.236E+02 0.216E+02 0.128E+02 0.135E+01 0.230E+01 -.449E+01 0.287E-04 0.107E-04 0.220E-04
-----------------------------------------------------------------------------------------------
0.310E+00 -.139E+02 -.157E+02 -.497E-13 -.959E-13 0.941E-13 -.285E+00 0.139E+02 0.156E+02 0.219E-03 -.490E-03 0.317E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70472 2.18011 4.82253 -0.108654 0.082095 0.148498
5.48999 4.63926 4.01245 0.212806 -0.282717 0.040167
3.33609 3.55198 6.73481 -0.100432 -0.053083 -0.032295
3.65894 5.89987 5.49851 0.108545 -0.154664 -0.064710
3.31815 2.24931 5.71702 0.129255 0.073657 0.121814
5.98819 3.13043 4.42713 0.128388 0.055321 -0.039672
2.97454 5.15607 6.80347 0.044882 0.100181 -0.066252
5.01148 6.10835 4.55003 -0.056632 -0.154161 0.174002
3.28385 1.06084 6.59840 -0.061634 -0.135783 -0.053036
2.14727 2.34101 4.79006 0.099090 -0.025555 0.069579
6.63373 2.51381 3.24046 0.006948 -0.009284 0.037972
6.93826 3.29594 5.57194 -0.085364 -0.180747 -0.009368
1.48664 5.36012 6.77278 0.246691 -0.024686 -0.133770
3.52789 5.71119 8.08030 0.019405 -0.101324 -0.191731
3.45443 8.10806 4.18025 -0.108660 0.504195 -0.192579
4.86225 6.83827 3.27100 -0.262686 0.057384 0.082021
6.00875 6.80146 5.41505 0.086779 -0.102930 -0.014855
3.27569 7.77909 4.82441 -0.298725 0.352102 0.124216
-----------------------------------------------------------------------------------
total drift: 0.024319 0.005340 -0.019211
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9239007229 eV
energy without entropy= -90.9395412752 energy(sigma->0) = -90.92911424
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.966 0.005 4.209
2 1.238 2.977 0.005 4.220
3 1.238 2.967 0.005 4.210
4 1.235 2.970 0.005 4.210
5 0.673 0.950 0.297 1.921
6 0.673 0.957 0.305 1.935
7 0.670 0.946 0.300 1.916
8 0.673 0.949 0.301 1.923
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.161 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.158 0.002 0.000 0.160
--------------------------------------------------
tot 9.17 15.69 1.22 26.08
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.088
User time (sec): 158.136
System time (sec): 0.952
Elapsed time (sec): 159.284
Maximum memory used (kb): 896388.
Average memory used (kb): N/A
Minor page faults: 152463
Major page faults: 0
Voluntary context switches: 5843