iterations/neb0_image04_iter69_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 23:41:51
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 0.229 0.484- 5 1.64 6 1.65
2 0.520 0.480 0.403- 6 1.64 8 1.66
3 0.327 0.364 0.673- 7 1.63 5 1.65
4 0.340 0.608 0.577- 18 0.98 7 1.66
5 0.331 0.232 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.587 0.334 0.438- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.279 0.517 0.701- 14 1.49 13 1.49 3 1.63 4 1.66
8 0.523 0.646 0.405- 16 1.48 17 1.49 15 1.51 2 1.66
9 0.330 0.115 0.665- 5 1.49
10 0.213 0.234 0.482- 5 1.49
11 0.652 0.277 0.318- 6 1.49
12 0.683 0.350 0.550- 6 1.49
13 0.130 0.528 0.701- 7 1.49
14 0.338 0.563 0.830- 7 1.49
15 0.396 0.727 0.393- 8 1.51
16 0.585 0.683 0.276- 8 1.48
17 0.604 0.694 0.520- 8 1.49
18 0.305 0.693 0.542- 4 0.98
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)
0.467758340 0.229224150 0.483571210
0.520482220 0.479749190 0.402635970
0.326546520 0.363736960 0.673411160
0.340421300 0.607767730 0.576866960
0.330643250 0.232115200 0.573955030
0.586606050 0.333699210 0.438171870
0.278544580 0.517429290 0.700983410
0.522633200 0.645531180 0.404964960
0.330139350 0.114610720 0.664792840
0.213116750 0.234080150 0.482179680
0.651923120 0.276664700 0.317569790
0.682891490 0.350107960 0.550260550
0.129774820 0.528219740 0.701388010
0.338165070 0.562592930 0.829537570
0.396092530 0.727260040 0.393044500
0.584866140 0.683252540 0.275859720
0.603986430 0.693824830 0.519508210
0.305494980 0.692651450 0.542356570
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)
0.46775834 0.22922415 0.48357121
0.52048222 0.47974919 0.40263597
0.32654652 0.36373696 0.67341116
0.34042130 0.60776773 0.57686696
0.33064325 0.23211520 0.57395503
0.58660605 0.33369921 0.43817187
0.27854458 0.51742929 0.70098341
0.52263320 0.64553118 0.40496496
0.33013935 0.11461072 0.66479284
0.21311675 0.23408015 0.48217968
0.65192312 0.27666470 0.31756979
0.68289149 0.35010796 0.55026055
0.12977482 0.52821974 0.70138801
0.33816507 0.56259293 0.82953757
0.39609253 0.72726004 0.39304450
0.58486614 0.68325254 0.27585972
0.60398643 0.69382483 0.51950821
0.30549498 0.69265145 0.54235657
position of ions in cartesian coordinates (Angst):
4.67758340 2.29224150 4.83571210
5.20482220 4.79749190 4.02635970
3.26546520 3.63736960 6.73411160
3.40421300 6.07767730 5.76866960
3.30643250 2.32115200 5.73955030
5.86606050 3.33699210 4.38171870
2.78544580 5.17429290 7.00983410
5.22633200 6.45531180 4.04964960
3.30139350 1.14610720 6.64792840
2.13116750 2.34080150 4.82179680
6.51923120 2.76664700 3.17569790
6.82891490 3.50107960 5.50260550
1.29774820 5.28219740 7.01388010
3.38165070 5.62592930 8.29537570
3.96092530 7.27260040 3.93044500
5.84866140 6.83252540 2.75859720
6.03986430 6.93824830 5.19508210
3.05494980 6.92651450 5.42356570
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4068 (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) : 0.3704332E+03 (-0.1431104E+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 = 1053.59345619
-Hartree energ DENC = -2847.02098607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24422819
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01228113
eigenvalues EBANDS = -269.09600105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.43323412 eV
energy without entropy = 370.44551525 energy(sigma->0) = 370.43732783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3663516E+03 (-0.3537134E+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 = 1053.59345619
-Hartree energ DENC = -2847.02098607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24422819
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00295862
eigenvalues EBANDS = -635.46285330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.08162163 eV
energy without entropy = 4.07866301 energy(sigma->0) = 4.08063543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9935371E+02 (-0.9903428E+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 = 1053.59345619
-Hartree energ DENC = -2847.02098607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24422819
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03072925
eigenvalues EBANDS = -734.84433051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27208496 eV
energy without entropy = -95.30281421 energy(sigma->0) = -95.28232804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4437934E+01 (-0.4426105E+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 = 1053.59345619
-Hartree energ DENC = -2847.02098607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24422819
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03712314
eigenvalues EBANDS = -739.28865863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.71001918 eV
energy without entropy = -99.74714232 energy(sigma->0) = -99.72239356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8632032E-01 (-0.8627868E-01)
number of electron 50.0000043 magnetization
augmentation part 2.6701894 magnetization
Broyden mixing:
rms(total) = 0.22136E+01 rms(broyden)= 0.22126E+01
rms(prec ) = 0.27205E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -2847.02098607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24422819
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03688871
eigenvalues EBANDS = -739.37474452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.79633950 eV
energy without entropy = -99.83322821 energy(sigma->0) = -99.80863574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8459776E+01 (-0.2995918E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1155598 magnetization
Broyden mixing:
rms(total) = 0.11539E+01 rms(broyden)= 0.11535E+01
rms(prec ) = 0.12901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1786
1.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -2949.08907618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.86656668
PAW double counting = 3094.51557180 -3032.91510422
entropy T*S EENTRO = 0.02564591
eigenvalues EBANDS = -633.96877534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33656397 eV
energy without entropy = -91.36220988 energy(sigma->0) = -91.34511260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8488505E+00 (-0.1724922E+00)
number of electron 50.0000033 magnetization
augmentation part 2.0284485 magnetization
Broyden mixing:
rms(total) = 0.47994E+00 rms(broyden)= 0.47987E+00
rms(prec ) = 0.58925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
1.1269 1.4178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -2975.73975818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.95197527
PAW double counting = 4701.41607119 -4639.93940877
entropy T*S EENTRO = 0.02241741
eigenvalues EBANDS = -608.42761782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48771351 eV
energy without entropy = -90.51013092 energy(sigma->0) = -90.49518598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4013601E+00 (-0.5690284E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0503361 magnetization
Broyden mixing:
rms(total) = 0.16332E+00 rms(broyden)= 0.16330E+00
rms(prec ) = 0.22848E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1824 1.1069 1.1069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -2991.27746627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.20050489
PAW double counting = 5416.16703149 -5354.69480630
entropy T*S EENTRO = 0.02004764
eigenvalues EBANDS = -593.73027228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08635345 eV
energy without entropy = -90.10640109 energy(sigma->0) = -90.09303600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9348373E-01 (-0.1327199E-01)
number of electron 50.0000033 magnetization
augmentation part 2.0538093 magnetization
Broyden mixing:
rms(total) = 0.43937E-01 rms(broyden)= 0.43914E-01
rms(prec ) = 0.91932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5291
2.3967 1.1086 1.1086 1.5023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3007.44937010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.19973324
PAW double counting = 5695.65677802 -5634.23656777
entropy T*S EENTRO = 0.01630750
eigenvalues EBANDS = -578.40835800
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99286972 eV
energy without entropy = -90.00917722 energy(sigma->0) = -89.99830556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9915533E-02 (-0.5733245E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0419666 magnetization
Broyden mixing:
rms(total) = 0.35004E-01 rms(broyden)= 0.34988E-01
rms(prec ) = 0.59604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5950
2.3691 2.3691 0.9374 1.1498 1.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3017.30492636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60225441
PAW double counting = 5731.15896274 -5669.75407733
entropy T*S EENTRO = 0.01407479
eigenvalues EBANDS = -568.92784983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98295419 eV
energy without entropy = -89.99702898 energy(sigma->0) = -89.98764579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3903147E-02 (-0.1346692E-02)
number of electron 50.0000033 magnetization
augmentation part 2.0482145 magnetization
Broyden mixing:
rms(total) = 0.13892E-01 rms(broyden)= 0.13886E-01
rms(prec ) = 0.32731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5673
2.6462 2.1493 0.9562 1.3008 1.1757 1.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3018.21829965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50726816
PAW double counting = 5657.71163902 -5596.25995683
entropy T*S EENTRO = 0.01418723
eigenvalues EBANDS = -567.97030265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98685734 eV
energy without entropy = -90.00104456 energy(sigma->0) = -89.99158641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2059093E-02 (-0.4193806E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0493139 magnetization
Broyden mixing:
rms(total) = 0.13181E-01 rms(broyden)= 0.13178E-01
rms(prec ) = 0.24020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
2.7128 2.7128 0.9418 1.2189 1.2189 1.1399 1.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3020.95246728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59990780
PAW double counting = 5668.66004477 -5607.20314991
entropy T*S EENTRO = 0.01400600
eigenvalues EBANDS = -565.33586520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.98891643 eV
energy without entropy = -90.00292243 energy(sigma->0) = -89.99358510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3791942E-02 (-0.2160354E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0469627 magnetization
Broyden mixing:
rms(total) = 0.70439E-02 rms(broyden)= 0.70416E-02
rms(prec ) = 0.14098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7486
4.0205 2.5224 2.2224 0.9302 1.0698 1.0698 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3022.29120880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60803287
PAW double counting = 5662.49957480 -5601.04079597
entropy T*S EENTRO = 0.01356832
eigenvalues EBANDS = -564.01048699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99270837 eV
energy without entropy = -90.00627669 energy(sigma->0) = -89.99723114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3364013E-02 (-0.1122046E-03)
number of electron 50.0000033 magnetization
augmentation part 2.0461576 magnetization
Broyden mixing:
rms(total) = 0.58125E-02 rms(broyden)= 0.58109E-02
rms(prec ) = 0.89561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
4.6258 2.4391 2.4391 1.1711 1.1711 1.0952 0.8958 0.9647 0.9647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3023.67656879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64296906
PAW double counting = 5673.53329880 -5612.07337997
entropy T*S EENTRO = 0.01349875
eigenvalues EBANDS = -562.66449762
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99607238 eV
energy without entropy = -90.00957114 energy(sigma->0) = -90.00057197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.2474812E-02 (-0.3622592E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0459880 magnetization
Broyden mixing:
rms(total) = 0.33845E-02 rms(broyden)= 0.33839E-02
rms(prec ) = 0.54644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
5.7355 2.7133 2.1786 1.6880 1.0872 1.0872 1.1242 1.1242 0.9316 0.8398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3023.97207332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64443614
PAW double counting = 5670.57325521 -5609.11505455
entropy T*S EENTRO = 0.01357313
eigenvalues EBANDS = -562.37129119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.99854720 eV
energy without entropy = -90.01212032 energy(sigma->0) = -90.00307157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1515345E-02 (-0.4564764E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0473421 magnetization
Broyden mixing:
rms(total) = 0.30314E-02 rms(broyden)= 0.30290E-02
rms(prec ) = 0.42351E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
6.1270 3.0773 2.4984 1.9802 1.1051 1.1051 1.1767 1.1767 1.1461 0.9120
0.9120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3023.82693200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62741826
PAW double counting = 5665.38900078 -5603.92815396
entropy T*S EENTRO = 0.01363966
eigenvalues EBANDS = -562.50364267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00006254 eV
energy without entropy = -90.01370220 energy(sigma->0) = -90.00460909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 807
total energy-change (2. order) :-0.8944393E-03 (-0.1561513E-04)
number of electron 50.0000033 magnetization
augmentation part 2.0472545 magnetization
Broyden mixing:
rms(total) = 0.13589E-02 rms(broyden)= 0.13582E-02
rms(prec ) = 0.17754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9980
6.9424 3.6161 2.5459 2.2356 1.4453 1.1036 1.1036 1.1336 1.1336 0.9241
0.9241 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3023.87858698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62755667
PAW double counting = 5668.14830830 -5606.68856012
entropy T*S EENTRO = 0.01357671
eigenvalues EBANDS = -562.45185895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00095698 eV
energy without entropy = -90.01453369 energy(sigma->0) = -90.00548255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.2850447E-03 (-0.4416833E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0470939 magnetization
Broyden mixing:
rms(total) = 0.70912E-03 rms(broyden)= 0.70861E-03
rms(prec ) = 0.93236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0400
7.3473 3.8911 2.5016 2.5016 1.8789 1.0920 1.0920 1.1590 1.1590 1.0858
0.9491 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3023.86283434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62648455
PAW double counting = 5669.07745943 -5607.61799581
entropy T*S EENTRO = 0.01358310
eigenvalues EBANDS = -562.46654634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00124202 eV
energy without entropy = -90.01482512 energy(sigma->0) = -90.00576972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 492
total energy-change (2. order) :-0.1391447E-03 (-0.2053851E-05)
number of electron 50.0000033 magnetization
augmentation part 2.0468394 magnetization
Broyden mixing:
rms(total) = 0.55140E-03 rms(broyden)= 0.55117E-03
rms(prec ) = 0.69031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0877
7.5856 4.4869 2.7156 2.4608 2.1027 1.6481 1.1068 1.1068 1.1405 1.1405
0.9802 0.9802 0.8862 0.8862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3023.87182477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62775752
PAW double counting = 5670.58259188 -5609.12341649
entropy T*S EENTRO = 0.01358454
eigenvalues EBANDS = -562.45868124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00138117 eV
energy without entropy = -90.01496571 energy(sigma->0) = -90.00590935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.5036449E-04 (-0.5462524E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0468629 magnetization
Broyden mixing:
rms(total) = 0.28145E-03 rms(broyden)= 0.28143E-03
rms(prec ) = 0.34276E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0799
7.7215 4.7672 2.6760 2.6760 2.2590 1.8281 1.0976 1.0976 1.1477 1.1477
1.0489 1.0489 0.9135 0.9135 0.8558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3023.85711357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62695833
PAW double counting = 5669.90885799 -5608.44938847
entropy T*S EENTRO = 0.01358989
eigenvalues EBANDS = -562.47294308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00143153 eV
energy without entropy = -90.01502142 energy(sigma->0) = -90.00596150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1351476E-04 (-0.4686520E-06)
number of electron 50.0000033 magnetization
augmentation part 2.0469780 magnetization
Broyden mixing:
rms(total) = 0.22426E-03 rms(broyden)= 0.22407E-03
rms(prec ) = 0.28202E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0205
7.7393 4.8190 2.7677 2.7677 2.0399 1.6721 1.1105 1.1105 1.1826 1.1826
1.2475 1.0452 0.9494 0.9494 0.8726 0.8726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3023.84808039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62640110
PAW double counting = 5669.26811865 -5607.80842888
entropy T*S EENTRO = 0.01359600
eigenvalues EBANDS = -562.48165892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00144505 eV
energy without entropy = -90.01504105 energy(sigma->0) = -90.00597705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3190561E-05 (-0.9593166E-07)
number of electron 50.0000033 magnetization
augmentation part 2.0469780 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1053.59345619
-Hartree energ DENC = -3023.85139621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62657763
PAW double counting = 5669.26781205 -5607.80821108
entropy T*S EENTRO = 0.01359071
eigenvalues EBANDS = -562.47842873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00144824 eV
energy without entropy = -90.01503895 energy(sigma->0) = -90.00597848
--------------------------------------------------------------------------------------------------------
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 -79.6276 2 -79.4070 3 -79.7585 4 -79.9626 5 -93.1535
6 -93.0044 7 -93.1817 8 -92.5773 9 -39.6784 10 -39.6866
11 -39.5828 12 -39.5426 13 -39.7824 14 -39.7007 15 -39.5507
16 -39.0597 17 -39.5043 18 -44.1106
E-fermi : -5.5771 XC(G=0): -2.6176 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4419 2.00000
2 -23.9952 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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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
13.668 -16.746 -0.050 -0.022 0.009 0.062 0.028 -0.012
-16.746 20.548 0.063 0.028 -0.012 -0.080 -0.035 0.015
-0.050 0.063 -10.248 0.014 -0.040 12.658 -0.019 0.054
-0.022 0.028 0.014 -10.242 0.062 -0.019 12.650 -0.083
0.009 -0.012 -0.040 0.062 -10.322 0.054 -0.083 12.758
0.062 -0.080 12.658 -0.019 0.054 -15.555 0.026 -0.073
0.028 -0.035 -0.019 12.650 -0.083 0.026 -15.544 0.111
-0.012 0.015 0.054 -0.083 12.758 -0.073 0.111 -15.688
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.175 0.075 -0.033 0.071 0.030 -0.013
0.569 0.140 0.162 0.071 -0.031 0.033 0.014 -0.006
0.175 0.162 2.286 -0.033 0.080 0.294 -0.020 0.056
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-0.013 -0.006 0.056 -0.084 0.396 0.016 -0.023 0.072
------------------------ 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 -64.71509 1235.15259 -116.84619 -62.54585 -102.27550 -687.50508
Hartree 708.99068 1616.45539 698.41356 -34.18905 -55.46302 -490.80868
E(xc) -204.42488 -203.44879 -204.49677 -0.07778 -0.23608 -0.51100
Local -1232.44222 -3393.52635 -1176.85551 89.45943 148.95455 1166.25837
n-local 15.22899 15.77224 16.52463 -1.32991 0.26735 1.00854
augment 7.92902 5.95579 8.07764 0.64099 0.46161 0.33557
Kinetic 759.72106 711.89952 765.93030 9.26331 7.86756 9.75039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1793886 -4.2065607 -1.7192843 1.2211322 -0.4235305 -1.4718900
in kB -3.4917670 -6.7396561 -2.7545984 1.9564703 -0.6785710 -2.3582288
external PRESSURE = -4.3286738 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.470E+02 0.201E+03 0.673E+02 0.509E+02 -.221E+03 -.763E+02 -.389E+01 0.203E+02 0.907E+01 0.163E-03 -.499E-03 -.154E-03
-.506E+02 -.362E+02 0.140E+03 0.380E+02 0.330E+02 -.148E+03 0.125E+02 0.324E+01 0.753E+01 0.350E-03 0.225E-03 -.326E-05
0.504E+02 0.718E+02 -.171E+03 -.414E+02 -.778E+02 0.185E+03 -.904E+01 0.590E+01 -.140E+02 -.118E-03 -.875E-04 0.548E-04
0.442E+02 -.136E+03 -.988E+01 -.197E+02 0.120E+03 -.248E+00 -.247E+02 0.166E+02 0.102E+02 0.577E-04 0.357E-03 0.579E-04
0.114E+03 0.143E+03 -.109E+02 -.117E+03 -.145E+03 0.108E+02 0.239E+01 0.255E+01 0.229E+00 -.552E-04 -.187E-03 -.305E-04
-.173E+03 0.607E+02 0.445E+02 0.176E+03 -.611E+02 -.443E+02 -.378E+01 0.695E+00 -.255E+00 0.325E-03 -.591E-03 0.375E-04
0.109E+03 -.668E+02 -.148E+03 -.111E+03 0.684E+02 0.150E+03 0.192E+01 -.156E+01 -.215E+01 -.159E-04 0.161E-03 -.339E-04
-.517E+02 -.145E+03 0.578E+02 0.557E+02 0.151E+03 -.604E+02 -.388E+01 -.529E+01 0.225E+01 0.237E-04 0.689E-03 -.714E-05
0.948E+01 0.424E+02 -.289E+02 -.948E+01 -.450E+02 0.308E+02 0.101E-02 0.250E+01 -.199E+01 -.197E-04 -.677E-04 -.932E-05
0.457E+02 0.160E+02 0.267E+02 -.482E+02 -.160E+02 -.286E+02 0.247E+01 -.403E-01 0.195E+01 -.413E-04 -.335E-04 -.180E-04
-.325E+02 0.217E+02 0.393E+02 0.339E+02 -.229E+02 -.419E+02 -.140E+01 0.122E+01 0.260E+01 0.533E-04 -.770E-04 -.230E-04
-.466E+02 0.368E+01 -.281E+02 0.487E+02 -.334E+01 0.305E+02 -.204E+01 -.352E+00 -.239E+01 0.705E-04 -.364E-04 0.452E-05
0.507E+02 -.929E+01 -.140E+02 -.538E+02 0.949E+01 0.140E+02 0.313E+01 -.218E+00 -.859E-02 -.431E-04 0.747E-05 0.156E-04
-.676E+01 -.188E+02 -.488E+02 0.802E+01 0.197E+02 0.515E+02 -.130E+01 -.980E+00 -.275E+01 -.441E-05 0.439E-04 0.356E-04
0.209E+02 -.370E+02 0.252E+02 -.231E+02 0.384E+02 -.258E+02 0.232E+01 -.164E+01 0.396E+00 0.210E-05 0.841E-04 0.597E-05
-.212E+02 -.228E+02 0.389E+02 0.229E+02 0.236E+02 -.418E+02 -.124E+01 -.804E+00 0.273E+01 0.261E-04 0.816E-04 -.280E-04
-.351E+02 -.288E+02 -.222E+02 0.368E+02 0.299E+02 0.246E+02 -.172E+01 -.101E+01 -.242E+01 -.593E-05 0.742E-04 -.838E-05
0.454E+02 -.923E+02 0.273E+02 -.481E+02 0.987E+02 -.300E+02 0.266E+01 -.694E+01 0.301E+01 0.435E-04 -.255E-04 0.456E-04
-----------------------------------------------------------------------------------------------
0.256E+02 -.341E+02 -.141E+02 0.711E-14 0.128E-12 0.128E-12 -.256E+02 0.341E+02 0.140E+02 0.812E-03 0.118E-03 -.577E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67758 2.29224 4.83571 -0.059947 0.000699 0.073770
5.20482 4.79749 4.02636 -0.105978 0.064758 -0.073509
3.26547 3.63737 6.73411 -0.011648 -0.069355 -0.030170
3.40421 6.07768 5.76867 -0.221666 0.367595 0.100445
3.30643 2.32115 5.73955 -0.038122 0.090206 0.142825
5.86606 3.33699 4.38172 -0.135149 0.348570 -0.075082
2.78545 5.17429 7.00983 -0.067205 0.074737 0.054579
5.22633 6.45531 4.04965 0.141537 0.004923 -0.353063
3.30139 1.14611 6.64793 0.005951 -0.097040 -0.093673
2.13117 2.34080 4.82180 0.009879 -0.009710 0.035374
6.51923 2.76665 3.17570 -0.020056 -0.014789 -0.011528
6.82891 3.50108 5.50261 0.068259 -0.006405 0.050726
1.29775 5.28220 7.01388 -0.010577 -0.020019 0.032714
3.38165 5.62593 8.29538 -0.039629 -0.085003 0.029926
3.96093 7.27260 3.93045 0.133750 -0.226775 -0.138621
5.84866 6.83253 2.75860 0.388397 0.026567 -0.166383
6.03986 6.93825 5.19508 0.005613 0.071911 0.039148
3.05495 6.92651 5.42357 -0.043407 -0.520869 0.382523
-----------------------------------------------------------------------------------
total drift: 0.011881 0.019365 -0.015514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0014482394 eV
energy without entropy= -90.0150389462 energy(sigma->0) = -90.00597848
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.213
2 1.231 2.975 0.004 4.210
3 1.234 2.978 0.005 4.217
4 1.243 2.959 0.009 4.211
5 0.672 0.954 0.303 1.929
6 0.671 0.955 0.306 1.932
7 0.674 0.963 0.302 1.938
8 0.679 0.957 0.209 1.845
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.154 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 9.16 15.72 1.15 26.03
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.493
User time (sec): 157.669
System time (sec): 0.824
Elapsed time (sec): 158.707
Maximum memory used (kb): 892204.
Average memory used (kb): N/A
Minor page faults: 139853
Major page faults: 0
Voluntary context switches: 3158