iterations/neb0_image08_iter245_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 07:56:35
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 0.473 0.224 0.494- 5 1.64 6 1.64
2 0.591 0.456 0.421- 8 1.64 6 1.64
3 0.314 0.350 0.674- 7 1.64 5 1.65
4 0.372 0.572 0.531- 8 1.64 7 1.64
5 0.332 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.614 0.296 0.452- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.514 0.667- 13 1.48 14 1.49 3 1.64 4 1.64
8 0.511 0.596 0.447- 16 1.48 17 1.48 2 1.64 4 1.64
9 0.332 0.098 0.663- 5 1.48
10 0.220 0.213 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.710 0.282 0.564- 6 1.49
13 0.157 0.553 0.659- 7 1.48
14 0.366 0.568 0.788- 7 1.49
15 0.311 0.913 0.474- 18 0.74
16 0.473 0.653 0.316- 8 1.48
17 0.598 0.687 0.526- 8 1.48
18 0.272 0.850 0.471- 15 0.74
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)
0.472621600 0.224067750 0.493619700
0.591357830 0.455564260 0.421464910
0.314103060 0.350113040 0.674185100
0.371915340 0.571633380 0.530640550
0.331650680 0.218521900 0.576964200
0.613822830 0.296273210 0.452263460
0.300289230 0.513768990 0.666846330
0.511073960 0.596025180 0.446757900
0.332450700 0.098161460 0.663478730
0.220220630 0.212896070 0.478356000
0.662954810 0.230583780 0.328884240
0.710471810 0.281737390 0.564205020
0.157405840 0.552670770 0.658781190
0.366157430 0.568458270 0.788230140
0.311113370 0.912559710 0.474336200
0.472753160 0.652670330 0.315601210
0.597716270 0.686971070 0.525828120
0.272007710 0.849841330 0.470614730
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)
0.47262160 0.22406775 0.49361970
0.59135783 0.45556426 0.42146491
0.31410306 0.35011304 0.67418510
0.37191534 0.57163338 0.53064055
0.33165068 0.21852190 0.57696420
0.61382283 0.29627321 0.45226346
0.30028923 0.51376899 0.66684633
0.51107396 0.59602518 0.44675790
0.33245070 0.09816146 0.66347873
0.22022063 0.21289607 0.47835600
0.66295481 0.23058378 0.32888424
0.71047181 0.28173739 0.56420502
0.15740584 0.55267077 0.65878119
0.36615743 0.56845827 0.78823014
0.31111337 0.91255971 0.47433620
0.47275316 0.65267033 0.31560121
0.59771627 0.68697107 0.52582812
0.27200771 0.84984133 0.47061473
position of ions in cartesian coordinates (Angst):
4.72621600 2.24067750 4.93619700
5.91357830 4.55564260 4.21464910
3.14103060 3.50113040 6.74185100
3.71915340 5.71633380 5.30640550
3.31650680 2.18521900 5.76964200
6.13822830 2.96273210 4.52263460
3.00289230 5.13768990 6.66846330
5.11073960 5.96025180 4.46757900
3.32450700 0.98161460 6.63478730
2.20220630 2.12896070 4.78356000
6.62954810 2.30583780 3.28884240
7.10471810 2.81737390 5.64205020
1.57405840 5.52670770 6.58781190
3.66157430 5.68458270 7.88230140
3.11113370 9.12559710 4.74336200
4.72753160 6.52670330 3.15601210
5.97716270 6.86971070 5.25828120
2.72007710 8.49841330 4.70614730
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1350
Maximum index for augmentation-charges 4069 (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) : 0.3747780E+03 (-0.1428920E+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 = 1078.49265899
-Hartree energ DENC = -2868.33713505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13270736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00538332
eigenvalues EBANDS = -268.24038776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.77804486 eV
energy without entropy = 374.77266153 energy(sigma->0) = 374.77625042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709993E+03 (-0.3585321E+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 = 1078.49265899
-Hartree energ DENC = -2868.33713505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13270736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00205153
eigenvalues EBANDS = -639.23633722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.77876360 eV
energy without entropy = 3.77671207 energy(sigma->0) = 3.77807976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1006064E+03 (-0.1002860E+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 = 1078.49265899
-Hartree energ DENC = -2868.33713505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13270736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01486579
eigenvalues EBANDS = -739.85557156
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.82765647 eV
energy without entropy = -96.84252226 energy(sigma->0) = -96.83261174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4497709E+01 (-0.4485344E+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 = 1078.49265899
-Hartree energ DENC = -2868.33713505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13270736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01774006
eigenvalues EBANDS = -744.35615475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32536539 eV
energy without entropy = -101.34310545 energy(sigma->0) = -101.33127875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8651779E-01 (-0.8646976E-01)
number of electron 50.0000009 magnetization
augmentation part 2.7058009 magnetization
Broyden mixing:
rms(total) = 0.22834E+01 rms(broyden)= 0.22825E+01
rms(prec ) = 0.27867E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -2868.33713505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13270736
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01739140
eigenvalues EBANDS = -744.44232388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.41188319 eV
energy without entropy = -101.42927458 energy(sigma->0) = -101.41768032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8733459E+01 (-0.3095708E+01)
number of electron 50.0000009 magnetization
augmentation part 2.1379126 magnetization
Broyden mixing:
rms(total) = 0.11955E+01 rms(broyden)= 0.11952E+01
rms(prec ) = 0.13285E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1957
1.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -2970.59035270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00068512
PAW double counting = 3171.93640789 -3110.34245052
entropy T*S EENTRO = 0.02013256
eigenvalues EBANDS = -638.83065697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67842443 eV
energy without entropy = -92.69855699 energy(sigma->0) = -92.68513529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8860093E+00 (-0.1738442E+00)
number of electron 50.0000009 magnetization
augmentation part 2.0514069 magnetization
Broyden mixing:
rms(total) = 0.48021E+00 rms(broyden)= 0.48015E+00
rms(prec ) = 0.58362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
1.1138 1.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -2997.42006223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22044965
PAW double counting = 4915.15570845 -4853.69689099
entropy T*S EENTRO = 0.01699267
eigenvalues EBANDS = -613.19642289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79241516 eV
energy without entropy = -91.80940783 energy(sigma->0) = -91.79807938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3783682E+00 (-0.5452741E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0695791 magnetization
Broyden mixing:
rms(total) = 0.16148E+00 rms(broyden)= 0.16147E+00
rms(prec ) = 0.21971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4747
2.1960 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3013.09628003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53718298
PAW double counting = 5700.05498549 -5638.61224699
entropy T*S EENTRO = 0.01483868
eigenvalues EBANDS = -598.44033725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41404693 eV
energy without entropy = -91.42888561 energy(sigma->0) = -91.41899316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7936433E-01 (-0.1343484E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0726332 magnetization
Broyden mixing:
rms(total) = 0.42087E-01 rms(broyden)= 0.42065E-01
rms(prec ) = 0.84410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
2.4487 1.1027 1.1027 1.7267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3028.64924295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53359057
PAW double counting = 6002.87710720 -5941.48664164
entropy T*S EENTRO = 0.01474268
eigenvalues EBANDS = -583.75204865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33468260 eV
energy without entropy = -91.34942529 energy(sigma->0) = -91.33959683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7788183E-02 (-0.4714957E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0613163 magnetization
Broyden mixing:
rms(total) = 0.31024E-01 rms(broyden)= 0.31011E-01
rms(prec ) = 0.53051E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6706
2.5201 2.5201 0.9576 1.1774 1.1774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3038.76578012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93291905
PAW double counting = 6016.93940645 -5955.56554731
entropy T*S EENTRO = 0.01528507
eigenvalues EBANDS = -574.01098775
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32689442 eV
energy without entropy = -91.34217949 energy(sigma->0) = -91.33198944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4988455E-02 (-0.1643970E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0699451 magnetization
Broyden mixing:
rms(total) = 0.16424E-01 rms(broyden)= 0.16415E-01
rms(prec ) = 0.30536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6868
2.8533 2.0088 2.0088 0.9408 1.1546 1.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3039.64547113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81718349
PAW double counting = 5929.82609790 -5868.40100757
entropy T*S EENTRO = 0.01522174
eigenvalues EBANDS = -573.07171748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33188287 eV
energy without entropy = -91.34710461 energy(sigma->0) = -91.33695679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2733290E-02 (-0.3068364E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0698748 magnetization
Broyden mixing:
rms(total) = 0.11696E-01 rms(broyden)= 0.11696E-01
rms(prec ) = 0.19438E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8248
3.7760 2.4707 2.2138 1.1745 1.1745 0.9276 1.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3042.68721497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92819800
PAW double counting = 5955.49247824 -5894.06776471
entropy T*S EENTRO = 0.01523089
eigenvalues EBANDS = -570.14335380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33461616 eV
energy without entropy = -91.34984706 energy(sigma->0) = -91.33969313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3750323E-02 (-0.3242879E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0653041 magnetization
Broyden mixing:
rms(total) = 0.63805E-02 rms(broyden)= 0.63735E-02
rms(prec ) = 0.10101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8707
4.4331 2.5306 2.2134 1.5244 0.9859 0.9859 1.1460 1.1460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.67264092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96449417
PAW double counting = 5962.73827168 -5901.31909698
entropy T*S EENTRO = 0.01535260
eigenvalues EBANDS = -568.19255722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33836649 eV
energy without entropy = -91.35371908 energy(sigma->0) = -91.34348402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3091887E-02 (-0.1044962E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0674410 magnetization
Broyden mixing:
rms(total) = 0.27541E-02 rms(broyden)= 0.27511E-02
rms(prec ) = 0.48760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9824
5.7739 2.7322 2.3408 1.7810 1.1072 1.1072 0.9330 1.0333 1.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.69033556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94035436
PAW double counting = 5957.78433461 -5896.36011396
entropy T*S EENTRO = 0.01535254
eigenvalues EBANDS = -568.15886056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34145837 eV
energy without entropy = -91.35681091 energy(sigma->0) = -91.34657589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1440808E-02 (-0.1772445E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0671080 magnetization
Broyden mixing:
rms(total) = 0.15553E-02 rms(broyden)= 0.15549E-02
rms(prec ) = 0.28870E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9822
6.2133 2.7973 2.1799 2.1799 0.9562 0.9562 1.1701 1.1701 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.95330205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94767050
PAW double counting = 5960.16320580 -5898.74168517
entropy T*S EENTRO = 0.01535882
eigenvalues EBANDS = -567.90195728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34289918 eV
energy without entropy = -91.35825801 energy(sigma->0) = -91.34801879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1089321E-02 (-0.1324620E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0673167 magnetization
Broyden mixing:
rms(total) = 0.10032E-02 rms(broyden)= 0.10024E-02
rms(prec ) = 0.16716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0706
6.9864 3.4114 2.5845 1.9908 1.5492 1.1473 1.1473 0.9430 0.9430 1.0369
1.0369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.86864021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93955917
PAW double counting = 5956.74800575 -5895.32513461
entropy T*S EENTRO = 0.01533626
eigenvalues EBANDS = -567.98092504
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34398850 eV
energy without entropy = -91.35932476 energy(sigma->0) = -91.34910059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.3546750E-03 (-0.3046526E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0671574 magnetization
Broyden mixing:
rms(total) = 0.87946E-03 rms(broyden)= 0.87932E-03
rms(prec ) = 0.12088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0465
7.1887 3.5597 2.5977 2.1159 1.7596 1.1475 1.1475 0.9282 0.9624 0.9624
1.0941 1.0941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.91575620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94264787
PAW double counting = 5958.52103981 -5897.09888686
entropy T*S EENTRO = 0.01534093
eigenvalues EBANDS = -567.93653891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34434318 eV
energy without entropy = -91.35968411 energy(sigma->0) = -91.34945682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1541817E-03 (-0.1901728E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0670948 magnetization
Broyden mixing:
rms(total) = 0.35351E-03 rms(broyden)= 0.35305E-03
rms(prec ) = 0.51433E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1257
7.5143 4.3432 2.5876 2.5876 1.7915 1.1529 1.1529 1.1592 1.1592 1.2746
0.9768 0.9768 0.9569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.88356880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94118444
PAW double counting = 5957.46074829 -5896.03840816
entropy T*S EENTRO = 0.01535164
eigenvalues EBANDS = -567.96761496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34449736 eV
energy without entropy = -91.35984900 energy(sigma->0) = -91.34961457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.7997678E-04 (-0.1029461E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0670929 magnetization
Broyden mixing:
rms(total) = 0.35502E-03 rms(broyden)= 0.35492E-03
rms(prec ) = 0.46152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0815
7.6903 4.4757 2.6549 2.4898 1.9188 1.1566 1.1566 1.3573 1.1452 1.1452
0.9514 0.9514 1.0240 1.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.86279995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94026188
PAW double counting = 5957.34924432 -5895.92684127
entropy T*S EENTRO = 0.01535068
eigenvalues EBANDS = -567.98760318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34457734 eV
energy without entropy = -91.35992801 energy(sigma->0) = -91.34969423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1527636E-04 (-0.2202126E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0670378 magnetization
Broyden mixing:
rms(total) = 0.16516E-03 rms(broyden)= 0.16508E-03
rms(prec ) = 0.22977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1283
7.8341 4.7633 2.6474 2.6474 1.7934 1.7448 1.7448 1.2263 1.2263 1.1677
1.1677 1.0755 0.9385 0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.87990867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94134860
PAW double counting = 5957.89743401 -5896.47527358
entropy T*S EENTRO = 0.01534832
eigenvalues EBANDS = -567.97135147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34459261 eV
energy without entropy = -91.35994093 energy(sigma->0) = -91.34970872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1513468E-04 (-0.4331537E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0669892 magnetization
Broyden mixing:
rms(total) = 0.28150E-03 rms(broyden)= 0.28136E-03
rms(prec ) = 0.35365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0863
7.9709 5.0345 3.0683 2.6295 2.0702 1.9781 1.2336 1.2336 1.1481 1.1481
1.1072 1.1072 0.9204 0.9204 0.9054 0.9054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.88575885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94161062
PAW double counting = 5957.80643729 -5896.38437230
entropy T*S EENTRO = 0.01534387
eigenvalues EBANDS = -567.96567856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34460775 eV
energy without entropy = -91.35995161 energy(sigma->0) = -91.34972237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5369147E-06 (-0.8586953E-07)
number of electron 50.0000008 magnetization
augmentation part 2.0669892 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.49265899
-Hartree energ DENC = -3044.88059001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94132190
PAW double counting = 5957.73673131 -5896.31459306
entropy T*S EENTRO = 0.01534514
eigenvalues EBANDS = -567.97063376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34460828 eV
energy without entropy = -91.35995342 energy(sigma->0) = -91.34972333
--------------------------------------------------------------------------------------------------------
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 -79.7273 2 -79.7571 3 -79.7328 4 -79.7435 5 -93.1346
6 -93.1461 7 -93.1549 8 -93.1427 9 -39.6803 10 -39.6367
11 -39.6835 12 -39.6617 13 -39.7052 14 -39.7191 15 -40.5124
16 -39.7104 17 -39.6776 18 -40.5096
E-fermi : -5.7128 XC(G=0): -2.5972 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3556 2.00000
2 -23.8427 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 262.34811 1199.00028 -382.85778 -37.52952 -53.98424 -712.16150
Hartree 929.33600 1653.72540 461.80704 -32.99399 -38.20473 -463.02470
E(xc) -204.64064 -204.13004 -205.07979 0.08888 -0.03102 -0.60639
Local -1767.34318 -3409.78745 -672.00790 73.68574 90.91042 1151.92726
n-local 14.54150 14.00467 15.60044 -0.81992 0.19806 0.99586
augment 7.56560 7.01797 8.03142 0.02543 0.03235 0.74031
Kinetic 748.27528 730.69723 764.28340 -2.24430 1.05571 21.93223
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3842717 -1.9388845 -2.6901042 0.2123135 -0.0234647 -0.1969373
in kB -3.8200260 -3.1064368 -4.3100240 0.3401639 -0.0375946 -0.3155285
external PRESSURE = -3.7454956 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
-----------------------------------------------------------------------------------------------
-.302E+02 0.177E+03 0.635E+02 0.301E+02 -.190E+03 -.720E+02 0.170E-01 0.132E+02 0.850E+01 0.779E-04 -.232E-03 -.109E-03
-.165E+03 -.531E+02 0.123E+03 0.176E+03 0.567E+02 -.134E+03 -.113E+02 -.362E+01 0.112E+02 0.273E-03 0.168E-03 -.422E-03
0.964E+02 0.597E+02 -.191E+03 -.969E+02 -.661E+02 0.211E+03 0.499E+00 0.638E+01 -.204E+02 -.198E-03 0.705E-04 0.125E-03
0.985E+02 -.148E+03 0.369E+02 -.112E+03 0.154E+03 -.473E+02 0.135E+02 -.684E+01 0.104E+02 -.322E-03 0.306E-03 -.165E-03
0.112E+03 0.141E+03 -.118E+02 -.114E+03 -.143E+03 0.115E+02 0.248E+01 0.255E+01 0.265E+00 -.165E-03 -.230E-03 0.202E-05
-.164E+03 0.889E+02 0.380E+02 0.167E+03 -.907E+02 -.381E+02 -.310E+01 0.171E+01 0.250E-01 0.364E-04 0.105E-02 -.294E-03
0.997E+02 -.980E+02 -.132E+03 -.101E+03 0.100E+03 0.135E+03 0.147E+01 -.187E+01 -.224E+01 0.228E-03 0.524E-03 -.443E-03
-.650E+02 -.156E+03 0.719E+02 0.659E+02 0.160E+03 -.727E+02 -.979E+00 -.321E+01 0.811E+00 -.750E-04 -.852E-03 0.736E-04
0.917E+01 0.414E+02 -.299E+02 -.914E+01 -.441E+02 0.318E+02 -.128E-01 0.262E+01 -.188E+01 -.205E-04 -.674E-04 0.303E-04
0.439E+02 0.160E+02 0.288E+02 -.463E+02 -.161E+02 -.309E+02 0.237E+01 0.135E+00 0.210E+01 -.284E-04 -.125E-04 -.459E-05
-.280E+02 0.259E+02 0.406E+02 0.291E+02 -.274E+02 -.434E+02 -.106E+01 0.144E+01 0.269E+01 0.368E-05 0.253E-04 -.418E-04
-.436E+02 0.133E+02 -.291E+02 0.457E+02 -.136E+02 0.316E+02 -.207E+01 0.318E+00 -.239E+01 0.207E-04 0.434E-04 0.138E-04
0.496E+02 -.192E+02 -.105E+02 -.528E+02 0.200E+02 0.103E+02 0.309E+01 -.851E+00 0.184E+00 0.147E-04 0.214E-04 0.137E-04
-.899E+01 -.243E+02 -.485E+02 0.104E+02 0.255E+02 0.512E+02 -.141E+01 -.117E+01 -.262E+01 0.862E-05 0.467E-04 0.290E-04
-.131E+01 -.150E+02 0.534E+01 0.426E+01 0.197E+02 -.507E+01 -.274E+01 -.439E+01 -.258E+00 0.231E-04 -.280E-04 0.189E-04
0.461E+01 -.282E+02 0.468E+02 -.544E+01 0.295E+02 -.498E+02 0.855E+00 -.124E+01 0.288E+01 0.651E-05 -.180E-04 -.675E-05
-.340E+02 -.380E+02 -.167E+02 0.359E+02 0.400E+02 0.184E+02 -.185E+01 -.196E+01 -.171E+01 -.388E-04 -.185E-04 -.952E-05
0.233E+02 0.860E+01 0.736E+01 -.263E+02 -.134E+02 -.765E+01 0.276E+01 0.442E+01 0.262E+00 0.519E-04 -.474E-05 0.242E-04
-----------------------------------------------------------------------------------------------
-.256E+01 -.763E+01 -.793E+01 0.139E-12 -.320E-13 -.329E-13 0.253E+01 0.759E+01 0.792E+01 -.103E-03 0.792E-03 -.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72622 2.24068 4.93620 -0.013576 -0.032400 0.001419
5.91358 4.55564 4.21465 0.036621 0.010507 -0.033213
3.14103 3.50113 6.74185 0.011262 -0.032438 -0.018409
3.71915 5.71633 5.30641 -0.042729 -0.059896 0.046438
3.31651 2.18522 5.76964 -0.065175 -0.064712 -0.006875
6.13823 2.96273 4.52263 -0.029385 -0.083293 -0.008220
3.00289 5.13769 6.66846 -0.017885 0.052178 -0.033995
5.11074 5.96025 4.46758 -0.058667 0.042842 0.069079
3.32451 0.98161 6.63479 0.020772 -0.008239 0.067640
2.20221 2.12896 4.78356 -0.003817 0.028726 -0.011527
6.62955 2.30584 3.28884 0.030283 0.005836 -0.061021
7.10472 2.81737 5.64205 0.045211 0.017610 0.051555
1.57406 5.52671 6.58781 -0.067822 -0.014851 0.024877
3.66157 5.68458 7.88230 0.036014 0.036006 0.023958
3.11113 9.12560 4.74336 0.206217 0.324541 0.011606
4.72753 6.52670 3.15601 0.020839 0.050313 -0.092233
5.97716 6.86971 5.25828 0.098079 0.060687 -0.001832
2.72008 8.49841 4.70615 -0.206244 -0.333416 -0.029247
-----------------------------------------------------------------------------------
total drift: -0.032687 -0.030687 -0.010559
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3446082849 eV
energy without entropy= -91.3599534245 energy(sigma->0) = -91.34972333
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.220
2 1.234 2.982 0.005 4.221
3 1.238 2.970 0.005 4.213
4 1.236 2.975 0.005 4.216
5 0.672 0.958 0.308 1.939
6 0.671 0.959 0.312 1.943
7 0.674 0.959 0.306 1.939
8 0.673 0.960 0.310 1.944
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.161
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.26 26.18
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 157.704
User time (sec): 156.896
System time (sec): 0.808
Elapsed time (sec): 157.915
Maximum memory used (kb): 892720.
Average memory used (kb): N/A
Minor page faults: 160489
Major page faults: 0
Voluntary context switches: 3042