./iterations/neb0_image02_iter244_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:53:36
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 0.459 0.263 0.491- 6 1.64 5 1.64
2 0.531 0.492 0.366- 6 1.64 8 1.65
3 0.313 0.356 0.700- 5 1.65 7 1.65
4 0.260 0.609 0.605- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.245 0.503 0.731- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.560 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.344 0.109 0.655- 5 1.49
10 0.206 0.240 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.49
13 0.098 0.487 0.747- 7 1.49
14 0.312 0.554 0.854- 7 1.49
15 0.436 0.721 0.311- 8 1.49
16 0.672 0.681 0.262- 8 1.49
17 0.599 0.707 0.491- 8 1.50
18 0.340 0.662 0.595- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.458775690 0.263393620 0.490617910
0.530744210 0.491841530 0.366415050
0.312651560 0.355947370 0.700202890
0.260318430 0.609162400 0.605265370
0.326757950 0.239420630 0.584921540
0.583681070 0.348859530 0.428033090
0.244790140 0.503182190 0.731362540
0.560407390 0.653549040 0.356960390
0.344050450 0.109361570 0.655277510
0.206191150 0.239939690 0.496942260
0.642366420 0.267873110 0.317764920
0.683012500 0.377478480 0.536028430
0.097890040 0.487274210 0.747248410
0.311781920 0.554107500 0.854478130
0.435581730 0.720692650 0.310993100
0.672052740 0.680814190 0.262273320
0.598623190 0.707157360 0.491462610
0.340409700 0.662463030 0.594810480
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)
0.45877569 0.26339362 0.49061791
0.53074421 0.49184153 0.36641505
0.31265156 0.35594737 0.70020289
0.26031843 0.60916240 0.60526537
0.32675795 0.23942063 0.58492154
0.58368107 0.34885953 0.42803309
0.24479014 0.50318219 0.73136254
0.56040739 0.65354904 0.35696039
0.34405045 0.10936157 0.65527751
0.20619115 0.23993969 0.49694226
0.64236642 0.26787311 0.31776492
0.68301250 0.37747848 0.53602843
0.09789004 0.48727421 0.74724841
0.31178192 0.55410750 0.85447813
0.43558173 0.72069265 0.31099310
0.67205274 0.68081419 0.26227332
0.59862319 0.70715736 0.49146261
0.34040970 0.66246303 0.59481048
position of ions in cartesian coordinates (Angst):
4.58775690 2.63393620 4.90617910
5.30744210 4.91841530 3.66415050
3.12651560 3.55947370 7.00202890
2.60318430 6.09162400 6.05265370
3.26757950 2.39420630 5.84921540
5.83681070 3.48859530 4.28033090
2.44790140 5.03182190 7.31362540
5.60407390 6.53549040 3.56960390
3.44050450 1.09361570 6.55277510
2.06191150 2.39939690 4.96942260
6.42366420 2.67873110 3.17764920
6.83012500 3.77478480 5.36028430
0.97890040 4.87274210 7.47248410
3.11781920 5.54107500 8.54478130
4.35581730 7.20692650 3.10993100
6.72052740 6.80814190 2.62273320
5.98623190 7.07157360 4.91462610
3.40409700 6.62463030 5.94810480
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1345
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3658470E+03 (-0.1429408E+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 = 835.92044514
-Hartree energ DENC = -2631.11383541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78025923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00181121
eigenvalues EBANDS = -271.46292109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.84695465 eV
energy without entropy = 365.84876586 energy(sigma->0) = 365.84755839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3655821E+03 (-0.3550197E+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 = 835.92044514
-Hartree energ DENC = -2631.11383541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78025923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00373998
eigenvalues EBANDS = -637.05054818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.26487875 eV
energy without entropy = 0.26113877 energy(sigma->0) = 0.26363209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9593867E+02 (-0.9561073E+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 = 835.92044514
-Hartree energ DENC = -2631.11383541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78025923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02218694
eigenvalues EBANDS = -733.00766687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67379298 eV
energy without entropy = -95.69597992 energy(sigma->0) = -95.68118863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4545114E+01 (-0.4534571E+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 = 835.92044514
-Hartree energ DENC = -2631.11383541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78025923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02742264
eigenvalues EBANDS = -737.55801658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21890699 eV
energy without entropy = -100.24632963 energy(sigma->0) = -100.22804787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9044156E-01 (-0.9041291E-01)
number of electron 50.0000050 magnetization
augmentation part 2.6713589 magnetization
Broyden mixing:
rms(total) = 0.22163E+01 rms(broyden)= 0.22153E+01
rms(prec ) = 0.27285E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2631.11383541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78025923
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02710452
eigenvalues EBANDS = -737.64814003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30934855 eV
energy without entropy = -100.33645308 energy(sigma->0) = -100.31838339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8642565E+01 (-0.3103120E+01)
number of electron 50.0000040 magnetization
augmentation part 2.1072582 magnetization
Broyden mixing:
rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
1.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2734.20041058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55571129
PAW double counting = 3096.54507147 -3034.95636100
entropy T*S EENTRO = 0.02362366
eigenvalues EBANDS = -631.19001422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66678305 eV
energy without entropy = -91.69040671 energy(sigma->0) = -91.67465761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8127224E+00 (-0.1808328E+00)
number of electron 50.0000039 magnetization
augmentation part 2.0201259 magnetization
Broyden mixing:
rms(total) = 0.48433E+00 rms(broyden)= 0.48426E+00
rms(prec ) = 0.59056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
1.1437 1.3696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2760.14954935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63466013
PAW double counting = 4710.43282106 -4648.94903913
entropy T*S EENTRO = 0.02208637
eigenvalues EBANDS = -606.40063602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85406060 eV
energy without entropy = -90.87614698 energy(sigma->0) = -90.86142273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3799439E+00 (-0.5551891E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0436188 magnetization
Broyden mixing:
rms(total) = 0.16945E+00 rms(broyden)= 0.16944E+00
rms(prec ) = 0.22980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.1992 1.0990 1.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2774.89082875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86478953
PAW double counting = 5412.42834499 -5350.94348895
entropy T*S EENTRO = 0.02181525
eigenvalues EBANDS = -592.51034510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47411671 eV
energy without entropy = -90.49593196 energy(sigma->0) = -90.48138846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8510689E-01 (-0.1349821E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0468489 magnetization
Broyden mixing:
rms(total) = 0.42810E-01 rms(broyden)= 0.42787E-01
rms(prec ) = 0.84278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5381
2.4064 1.1044 1.1044 1.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2790.85404297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90356177
PAW double counting = 5720.35738640 -5658.92823368
entropy T*S EENTRO = 0.02161472
eigenvalues EBANDS = -577.44489238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38900981 eV
energy without entropy = -90.41062454 energy(sigma->0) = -90.39621472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4669382E-02 (-0.4872869E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0360988 magnetization
Broyden mixing:
rms(total) = 0.32886E-01 rms(broyden)= 0.32871E-01
rms(prec ) = 0.54392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5295
2.2450 2.2450 0.9176 1.1200 1.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2799.63675521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28181895
PAW double counting = 5759.96606982 -5698.55189744
entropy T*S EENTRO = 0.02133551
eigenvalues EBANDS = -569.02050840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38434043 eV
energy without entropy = -90.40567595 energy(sigma->0) = -90.39145227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3682167E-02 (-0.7577720E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0391710 magnetization
Broyden mixing:
rms(total) = 0.11921E-01 rms(broyden)= 0.11919E-01
rms(prec ) = 0.31132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.6531 2.0559 1.0698 1.0698 1.1978 1.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2800.07034483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20520671
PAW double counting = 5703.71237838 -5642.26410938
entropy T*S EENTRO = 0.02125027
eigenvalues EBANDS = -568.54800008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38802260 eV
energy without entropy = -90.40927287 energy(sigma->0) = -90.39510602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3058974E-02 (-0.6591253E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0429504 magnetization
Broyden mixing:
rms(total) = 0.13372E-01 rms(broyden)= 0.13363E-01
rms(prec ) = 0.23759E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
2.6389 2.6389 0.9795 1.1450 1.1450 1.0289 1.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2802.50150825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27907530
PAW double counting = 5703.86238163 -5642.40244453
entropy T*S EENTRO = 0.02097397
eigenvalues EBANDS = -566.20515602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39108157 eV
energy without entropy = -90.41205554 energy(sigma->0) = -90.39807290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2652110E-02 (-0.1857450E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0409373 magnetization
Broyden mixing:
rms(total) = 0.81434E-02 rms(broyden)= 0.81414E-02
rms(prec ) = 0.15020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6370
3.3352 2.5359 2.0257 0.9300 1.0784 1.0784 1.0562 1.0562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2803.55158979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27730296
PAW double counting = 5688.16351415 -5626.70135118
entropy T*S EENTRO = 0.02096014
eigenvalues EBANDS = -565.15816631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39373368 eV
energy without entropy = -90.41469383 energy(sigma->0) = -90.40072040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3068052E-02 (-0.1304021E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0396038 magnetization
Broyden mixing:
rms(total) = 0.69186E-02 rms(broyden)= 0.69162E-02
rms(prec ) = 0.10163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6922
4.2113 2.4457 2.4457 1.1572 1.1572 1.0601 0.8861 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2805.03604637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31928924
PAW double counting = 5699.68900736 -5638.22698191
entropy T*S EENTRO = 0.02084502
eigenvalues EBANDS = -563.71851141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39680174 eV
energy without entropy = -90.41764676 energy(sigma->0) = -90.40375008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1820168E-02 (-0.3209844E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0388613 magnetization
Broyden mixing:
rms(total) = 0.51651E-02 rms(broyden)= 0.51643E-02
rms(prec ) = 0.74045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7839
5.1385 2.6602 2.4141 1.4795 1.0532 1.0532 1.0761 1.0761 0.9441 0.9441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2805.53187121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33125401
PAW double counting = 5701.55881586 -5640.09876871
entropy T*S EENTRO = 0.02077063
eigenvalues EBANDS = -563.23441882
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39862190 eV
energy without entropy = -90.41939253 energy(sigma->0) = -90.40554545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1424765E-02 (-0.9916165E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0411735 magnetization
Broyden mixing:
rms(total) = 0.39370E-02 rms(broyden)= 0.39315E-02
rms(prec ) = 0.53710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
5.8688 2.7809 2.5531 1.7584 1.0177 1.0177 1.1266 1.1266 0.9719 0.9719
0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2805.38583610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31124704
PAW double counting = 5694.21576166 -5632.75101706
entropy T*S EENTRO = 0.02076369
eigenvalues EBANDS = -563.36656223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40004667 eV
energy without entropy = -90.42081036 energy(sigma->0) = -90.40696790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.5882352E-03 (-0.1296092E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0408667 magnetization
Broyden mixing:
rms(total) = 0.26388E-02 rms(broyden)= 0.26386E-02
rms(prec ) = 0.33380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8033
6.1060 2.8544 2.3042 2.1056 1.0464 1.0464 1.1622 1.1622 1.0069 1.0069
0.9241 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2805.46441579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31272031
PAW double counting = 5696.52923778 -5635.06598595
entropy T*S EENTRO = 0.02078933
eigenvalues EBANDS = -563.28857692
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40063491 eV
energy without entropy = -90.42142424 energy(sigma->0) = -90.40756468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3006485E-03 (-0.1010071E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0405710 magnetization
Broyden mixing:
rms(total) = 0.73783E-03 rms(broyden)= 0.73552E-03
rms(prec ) = 0.11612E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
7.0826 3.4908 2.5054 2.2514 1.4788 1.0635 1.0635 1.1644 1.1644 1.0224
1.0224 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2805.42799230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30982688
PAW double counting = 5697.56205175 -5636.09863341
entropy T*S EENTRO = 0.02077266
eigenvalues EBANDS = -563.32255747
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40093555 eV
energy without entropy = -90.42170821 energy(sigma->0) = -90.40785977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 572
total energy-change (2. order) :-0.1980358E-03 (-0.3040996E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0402799 magnetization
Broyden mixing:
rms(total) = 0.61759E-03 rms(broyden)= 0.61691E-03
rms(prec ) = 0.82617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9112
7.2418 3.9012 2.6037 2.2238 1.6480 1.0599 1.0599 1.0921 1.0921 1.0960
1.0960 0.9543 0.8440 0.8440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2805.46233326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31194968
PAW double counting = 5699.77794125 -5638.31505630
entropy T*S EENTRO = 0.02075792
eigenvalues EBANDS = -563.28998920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40113359 eV
energy without entropy = -90.42189151 energy(sigma->0) = -90.40805290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3847169E-04 (-0.3090894E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0402711 magnetization
Broyden mixing:
rms(total) = 0.54082E-03 rms(broyden)= 0.54078E-03
rms(prec ) = 0.69501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
7.4862 4.1510 2.5478 2.5478 1.7860 1.5970 1.0751 1.0751 1.2040 1.2040
1.0943 1.0943 0.9394 0.8653 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2805.45274113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31146064
PAW double counting = 5699.40119914 -5637.93818035
entropy T*S EENTRO = 0.02076988
eigenvalues EBANDS = -563.29927657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40117206 eV
energy without entropy = -90.42194194 energy(sigma->0) = -90.40809536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.5432654E-04 (-0.1296509E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0403458 magnetization
Broyden mixing:
rms(total) = 0.35256E-03 rms(broyden)= 0.35228E-03
rms(prec ) = 0.45412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9559
7.6457 4.4671 2.8131 2.8131 2.0632 1.5795 1.0662 1.0662 1.0630 1.0630
1.0916 1.0916 0.9153 0.8507 0.8525 0.8525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2805.42843112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31055223
PAW double counting = 5698.02532217 -5636.56203322
entropy T*S EENTRO = 0.02078304
eigenvalues EBANDS = -563.32301583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40122639 eV
energy without entropy = -90.42200943 energy(sigma->0) = -90.40815407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4309235E-05 (-0.3647523E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0403458 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.92044514
-Hartree energ DENC = -2805.43098906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31074414
PAW double counting = 5698.07684228 -5636.61355433
entropy T*S EENTRO = 0.02077175
eigenvalues EBANDS = -563.32064180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40123070 eV
energy without entropy = -90.42200245 energy(sigma->0) = -90.40815461
--------------------------------------------------------------------------------------------------------
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 -79.7172 2 -79.7093 3 -79.6052 4 -79.6454 5 -93.1165
6 -93.1521 7 -92.9616 8 -92.8488 9 -39.6611 10 -39.6317
11 -39.6541 12 -39.6446 13 -39.5472 14 -39.6013 15 -39.8165
16 -39.8131 17 -39.8442 18 -44.0152
E-fermi : -5.8139 XC(G=0): -2.6756 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1957 2.00000
2 -24.0122 2.00000
3 -23.6685 2.00000
4 -23.3387 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
13.687 -16.771 -0.030 -0.015 0.003 0.038 0.019 -0.004
-16.771 20.579 0.039 0.019 -0.004 -0.049 -0.025 0.005
-0.030 0.039 -10.253 0.026 -0.047 12.666 -0.035 0.063
-0.015 0.019 0.026 -10.267 0.069 -0.035 12.685 -0.093
0.003 -0.004 -0.047 0.069 -10.338 0.063 -0.093 12.779
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0.019 -0.025 -0.035 12.685 -0.093 0.047 -15.591 0.124
-0.004 0.005 0.063 -0.093 12.779 -0.085 0.124 -15.717
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.105 0.052 -0.010 0.042 0.021 -0.004
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-0.004 -0.002 0.065 -0.095 0.397 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -12.85967 850.66000 -1.88196 10.71385 -168.76255 -602.23070
Hartree 732.28117 1299.82303 773.34148 -27.48588 -97.60807 -427.17489
E(xc) -204.10339 -203.47455 -204.27751 0.19010 -0.18925 -0.33099
Local -1296.84283 -2706.68411 -1363.53581 29.47791 257.67814 1014.48923
n-local 16.73163 16.54745 16.10998 0.21941 -0.27705 -0.29050
augment 7.09409 6.59299 8.04937 -0.75150 0.42717 0.57905
Kinetic 746.86133 725.78987 761.30488 -12.36949 8.78150 14.82855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3046175 -3.2122709 -3.3565084 -0.0055944 0.0498887 -0.1302570
in kB -5.2945832 -5.1466277 -5.3777217 -0.0089632 0.0799306 -0.2086948
external PRESSURE = -5.2729775 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.155E+03 0.525E+02 0.390E+02 -.168E+03 -.588E+02 -.117E+01 0.125E+02 0.624E+01 0.318E-04 -.244E-03 0.666E-03
-.117E+02 -.414E+02 0.124E+03 -.455E+01 0.371E+02 -.134E+03 0.163E+02 0.416E+01 0.104E+02 0.611E-03 0.338E-03 -.102E-05
0.167E+02 0.714E+02 -.163E+03 -.639E+01 -.768E+02 0.179E+03 -.103E+02 0.551E+01 -.168E+02 0.109E-03 -.698E-03 0.751E-03
0.106E+03 -.146E+03 0.513E+02 -.138E+03 0.145E+03 -.715E+02 0.315E+02 0.130E+01 0.203E+02 -.637E-03 0.818E-03 -.207E-03
0.928E+02 0.145E+03 -.196E+00 -.955E+02 -.147E+03 0.219E-01 0.271E+01 0.251E+01 0.192E+00 -.133E-02 -.613E-04 0.171E-02
-.155E+03 0.631E+02 0.314E+02 0.159E+03 -.639E+02 -.313E+02 -.395E+01 0.749E+00 -.350E-01 0.159E-02 0.804E-05 -.850E-04
0.853E+02 -.485E+02 -.139E+03 -.871E+02 0.502E+02 0.142E+03 0.173E+01 -.170E+01 -.234E+01 0.197E-03 -.783E-04 -.524E-03
-.478E+02 -.142E+03 0.454E+02 0.484E+02 0.145E+03 -.456E+02 -.631E+00 -.306E+01 0.150E+00 0.115E-03 0.993E-03 0.194E-04
0.270E+01 0.454E+02 -.220E+02 -.233E+01 -.482E+02 0.235E+02 -.368E+00 0.277E+01 -.151E+01 -.939E-04 -.102E-03 0.136E-03
0.438E+02 0.170E+02 0.262E+02 -.463E+02 -.170E+02 -.281E+02 0.253E+01 -.124E-01 0.186E+01 -.132E-03 -.577E-04 0.117E-03
-.293E+02 0.286E+02 0.350E+02 0.305E+02 -.303E+02 -.373E+02 -.125E+01 0.173E+01 0.236E+01 0.124E-03 -.110E-03 -.606E-04
-.437E+02 0.846E-01 -.271E+02 0.458E+02 0.468E+00 0.294E+02 -.207E+01 -.585E+00 -.226E+01 0.143E-03 -.235E-04 0.916E-04
0.486E+02 -.423E+00 -.181E+02 -.517E+02 0.767E-01 0.184E+02 0.316E+01 0.324E+00 -.334E+00 -.659E-04 -.143E-04 0.403E-06
-.943E+01 -.194E+02 -.446E+02 0.108E+02 0.205E+02 0.472E+02 -.140E+01 -.106E+01 -.261E+01 0.242E-04 0.396E-04 0.432E-04
0.234E+02 -.293E+02 0.216E+02 -.260E+02 0.307E+02 -.226E+02 0.263E+01 -.140E+01 0.978E+00 -.236E-05 0.128E-03 0.104E-04
-.311E+02 -.186E+02 0.275E+02 0.335E+02 0.192E+02 -.295E+02 -.235E+01 -.577E+00 0.199E+01 0.177E-04 0.106E-03 -.321E-04
-.205E+02 -.282E+02 -.251E+02 0.213E+02 0.293E+02 0.278E+02 -.825E+00 -.110E+01 -.271E+01 -.142E-04 0.119E-03 0.609E-04
-.632E+02 -.694E+02 0.716E+01 0.701E+02 0.742E+02 -.821E+01 -.681E+01 -.474E+01 0.111E+01 -.551E-03 -.225E-03 0.978E-04
-----------------------------------------------------------------------------------------------
-.294E+02 -.173E+02 -.170E+02 -.426E-13 0.284E-13 0.355E-13 0.295E+02 0.173E+02 0.170E+02 0.138E-03 0.934E-03 0.279E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58776 2.63394 4.90618 0.030941 0.020038 -0.024379
5.30744 4.91842 3.66415 0.028887 -0.114653 0.014680
3.12652 3.55947 7.00203 0.011199 0.029536 -0.086390
2.60318 6.09162 6.05265 -0.103989 -0.030835 0.018569
3.26758 2.39421 5.84922 0.010280 0.045975 0.019741
5.83681 3.48860 4.28033 -0.006558 -0.014344 0.032969
2.44790 5.03182 7.31363 -0.027916 0.021289 0.001862
5.60407 6.53549 3.56960 -0.023110 0.021897 -0.002236
3.44050 1.09362 6.55278 -0.003058 0.032467 -0.033310
2.06191 2.39940 4.96942 0.032040 -0.015197 0.029832
6.42366 2.67873 3.17765 -0.028688 0.029691 0.050356
6.83012 3.77478 5.36028 -0.029779 -0.032180 -0.033124
0.97890 4.87274 7.47248 0.024433 -0.022407 0.020186
3.11782 5.54108 8.54478 -0.016626 -0.000420 -0.042468
4.35582 7.20693 3.10993 0.014266 0.007294 -0.006048
6.72053 6.80814 2.62273 0.012828 0.018843 -0.044743
5.98623 7.07157 4.91463 -0.037871 -0.005429 0.031120
3.40410 6.62463 5.94810 0.112722 0.008436 0.053383
-----------------------------------------------------------------------------------
total drift: 0.013693 -0.008790 -0.015821
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4012306970 eV
energy without entropy= -90.4220024471 energy(sigma->0) = -90.40815461
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.235 2.972 0.005 4.212
3 1.238 2.967 0.005 4.210
4 1.244 2.948 0.010 4.202
5 0.670 0.954 0.306 1.930
6 0.669 0.955 0.308 1.931
7 0.675 0.958 0.297 1.930
8 0.687 0.981 0.204 1.873
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.599
User time (sec): 156.799
System time (sec): 0.800
Elapsed time (sec): 157.688
Maximum memory used (kb): 891768.
Average memory used (kb): N/A
Minor page faults: 156666
Major page faults: 0
Voluntary context switches: 2231