./iterations/neb0_image02_iter276_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 09:23:09
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 0.455 0.268 0.487- 5 1.63 6 1.64
2 0.536 0.494 0.366- 6 1.64 8 1.65
3 0.312 0.358 0.697- 5 1.64 7 1.66
4 0.254 0.612 0.609- 18 0.96 7 1.66
5 0.326 0.241 0.583- 9 1.49 10 1.50 1 1.63 3 1.64
6 0.584 0.350 0.428- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.240 0.503 0.734- 13 1.49 14 1.49 3 1.66 4 1.66
8 0.565 0.656 0.357- 15 1.48 16 1.49 17 1.50 2 1.65
9 0.347 0.111 0.652- 5 1.49
10 0.204 0.238 0.496- 5 1.50
11 0.643 0.268 0.318- 6 1.49
12 0.682 0.374 0.538- 6 1.49
13 0.094 0.484 0.754- 7 1.49
14 0.311 0.553 0.855- 7 1.49
15 0.438 0.720 0.315- 8 1.48
16 0.673 0.685 0.258- 8 1.49
17 0.604 0.708 0.492- 8 1.50
18 0.341 0.650 0.594- 4 0.96
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)
0.455023290 0.267716230 0.486629840
0.536297130 0.493913000 0.365594380
0.311774200 0.357751430 0.697131140
0.253702980 0.612452210 0.609171180
0.325516450 0.241340270 0.582844400
0.584335810 0.350014240 0.427589340
0.240384550 0.503042570 0.733825270
0.565206050 0.655665510 0.356689000
0.347234160 0.110720710 0.651662300
0.203621070 0.238083740 0.496089000
0.642731650 0.268125410 0.318268330
0.681817960 0.374099170 0.538115420
0.094259670 0.483686170 0.754024940
0.311185850 0.553047030 0.855009260
0.438387840 0.720250380 0.314618670
0.673443420 0.684971320 0.258367680
0.603976820 0.708060670 0.491603380
0.341187540 0.649578150 0.593824170
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)
0.45502329 0.26771623 0.48662984
0.53629713 0.49391300 0.36559438
0.31177420 0.35775143 0.69713114
0.25370298 0.61245221 0.60917118
0.32551645 0.24134027 0.58284440
0.58433581 0.35001424 0.42758934
0.24038455 0.50304257 0.73382527
0.56520605 0.65566551 0.35668900
0.34723416 0.11072071 0.65166230
0.20362107 0.23808374 0.49608900
0.64273165 0.26812541 0.31826833
0.68181796 0.37409917 0.53811542
0.09425967 0.48368617 0.75402494
0.31118585 0.55304703 0.85500926
0.43838784 0.72025038 0.31461867
0.67344342 0.68497132 0.25836768
0.60397682 0.70806067 0.49160338
0.34118754 0.64957815 0.59382417
position of ions in cartesian coordinates (Angst):
4.55023290 2.67716230 4.86629840
5.36297130 4.93913000 3.65594380
3.11774200 3.57751430 6.97131140
2.53702980 6.12452210 6.09171180
3.25516450 2.41340270 5.82844400
5.84335810 3.50014240 4.27589340
2.40384550 5.03042570 7.33825270
5.65206050 6.55665510 3.56689000
3.47234160 1.10720710 6.51662300
2.03621070 2.38083740 4.96089000
6.42731650 2.68125410 3.18268330
6.81817960 3.74099170 5.38115420
0.94259670 4.83686170 7.54024940
3.11185850 5.53047030 8.55009260
4.38387840 7.20250380 3.14618670
6.73443420 6.84971320 2.58367680
6.03976820 7.08060670 4.91603380
3.41187540 6.49578150 5.93824170
--------------------------------------------------------------------------------------------------------
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 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3654822E+03 (-0.1429534E+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 = 826.06364665
-Hartree energ DENC = -2621.09963532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77883344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00951098
eigenvalues EBANDS = -271.97596725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.48218452 eV
energy without entropy = 365.49169551 energy(sigma->0) = 365.48535485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3640061E+03 (-0.3523771E+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 = 826.06364665
-Hartree energ DENC = -2621.09963532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77883344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145870
eigenvalues EBANDS = -635.99306145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.47606001 eV
energy without entropy = 1.47460131 energy(sigma->0) = 1.47557377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9722498E+02 (-0.9689415E+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 = 826.06364665
-Hartree energ DENC = -2621.09963532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77883344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02102752
eigenvalues EBANDS = -733.23761288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74892260 eV
energy without entropy = -95.76995012 energy(sigma->0) = -95.75593178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4480802E+01 (-0.4470003E+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 = 826.06364665
-Hartree energ DENC = -2621.09963532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77883344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02661272
eigenvalues EBANDS = -737.72399959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22972411 eV
energy without entropy = -100.25633683 energy(sigma->0) = -100.23859501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8816720E-01 (-0.8813481E-01)
number of electron 49.9999904 magnetization
augmentation part 2.6716678 magnetization
Broyden mixing:
rms(total) = 0.22179E+01 rms(broyden)= 0.22169E+01
rms(prec ) = 0.27302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2621.09963532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77883344
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02625898
eigenvalues EBANDS = -737.81181305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31789131 eV
energy without entropy = -100.34415029 energy(sigma->0) = -100.32664430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8660532E+01 (-0.3106499E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1069716 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= 1.1631
1.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2724.25556824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56436451
PAW double counting = 3097.26204096 -3035.67110947
entropy T*S EENTRO = 0.02352421
eigenvalues EBANDS = -631.27940904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.65735922 eV
energy without entropy = -91.68088343 energy(sigma->0) = -91.66520062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8128162E+00 (-0.1815051E+00)
number of electron 49.9999921 magnetization
augmentation part 2.0194541 magnetization
Broyden mixing:
rms(total) = 0.48447E+00 rms(broyden)= 0.48440E+00
rms(prec ) = 0.59030E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
1.1437 1.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2750.29234032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65095576
PAW double counting = 4711.88474350 -4650.39767917
entropy T*S EENTRO = 0.01987887
eigenvalues EBANDS = -606.40889952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84454304 eV
energy without entropy = -90.86442191 energy(sigma->0) = -90.85116933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3784124E+00 (-0.5505852E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0429282 magnetization
Broyden mixing:
rms(total) = 0.16992E+00 rms(broyden)= 0.16991E+00
rms(prec ) = 0.22976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4665
2.2004 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2764.99679350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88067400
PAW double counting = 5411.81139137 -5350.32272395
entropy T*S EENTRO = 0.01804335
eigenvalues EBANDS = -592.55551975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46613065 eV
energy without entropy = -90.48417399 energy(sigma->0) = -90.47214510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8445971E-01 (-0.1356801E-01)
number of electron 49.9999921 magnetization
augmentation part 2.0461163 magnetization
Broyden mixing:
rms(total) = 0.42750E-01 rms(broyden)= 0.42727E-01
rms(prec ) = 0.83516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
2.4077 1.1040 1.1040 1.5500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2780.94477721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92302537
PAW double counting = 5720.22210413 -5658.78911309
entropy T*S EENTRO = 0.01717297
eigenvalues EBANDS = -577.50888094
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38167094 eV
energy without entropy = -90.39884391 energy(sigma->0) = -90.38739526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4104240E-02 (-0.4906798E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0352285 magnetization
Broyden mixing:
rms(total) = 0.32703E-01 rms(broyden)= 0.32689E-01
rms(prec ) = 0.53678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5371
2.2648 2.2648 0.9159 1.1200 1.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2789.74958179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30315314
PAW double counting = 5758.52082320 -5697.10236897
entropy T*S EENTRO = 0.01661094
eigenvalues EBANDS = -569.06500106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37756670 eV
energy without entropy = -90.39417764 energy(sigma->0) = -90.38310368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3633071E-02 (-0.7665715E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0381403 magnetization
Broyden mixing:
rms(total) = 0.12585E-01 rms(broyden)= 0.12583E-01
rms(prec ) = 0.31131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.6540 1.9640 1.0166 1.1862 1.2296 1.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2790.13382563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22766819
PAW double counting = 5703.93276432 -5642.48077178
entropy T*S EENTRO = 0.01629909
eigenvalues EBANDS = -568.64213179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38119977 eV
energy without entropy = -90.39749886 energy(sigma->0) = -90.38663280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3418221E-02 (-0.7582724E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0426879 magnetization
Broyden mixing:
rms(total) = 0.14191E-01 rms(broyden)= 0.14181E-01
rms(prec ) = 0.24156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.6116 2.6116 0.9695 1.1328 1.1328 1.0437 1.0437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2792.47945465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29749560
PAW double counting = 5702.70796211 -5641.24269404
entropy T*S EENTRO = 0.01588154
eigenvalues EBANDS = -566.38260640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38461799 eV
energy without entropy = -90.40049953 energy(sigma->0) = -90.38991184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2196202E-02 (-0.2088518E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0404201 magnetization
Broyden mixing:
rms(total) = 0.78611E-02 rms(broyden)= 0.78587E-02
rms(prec ) = 0.14998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6012
3.0791 2.5518 1.9291 0.9356 1.0883 1.0883 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2793.41616329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29493813
PAW double counting = 5688.66743754 -5627.20184600
entropy T*S EENTRO = 0.01587393
eigenvalues EBANDS = -565.44585235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38681419 eV
energy without entropy = -90.40268813 energy(sigma->0) = -90.39210551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3117792E-02 (-0.1478434E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0389085 magnetization
Broyden mixing:
rms(total) = 0.72068E-02 rms(broyden)= 0.72037E-02
rms(prec ) = 0.10560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6909
4.2760 2.4181 2.4181 1.1461 1.1461 1.0775 0.8846 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2794.85525864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33238916
PAW double counting = 5698.49600235 -5637.03060639
entropy T*S EENTRO = 0.01572687
eigenvalues EBANDS = -564.04698318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38993199 eV
energy without entropy = -90.40565886 energy(sigma->0) = -90.39517428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1651624E-02 (-0.3196186E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0380174 magnetization
Broyden mixing:
rms(total) = 0.61873E-02 rms(broyden)= 0.61865E-02
rms(prec ) = 0.85728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7112
4.8174 2.4996 2.4996 1.0286 1.0286 1.2480 1.0980 1.0980 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2795.40108348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34644721
PAW double counting = 5701.54865092 -5640.08525493
entropy T*S EENTRO = 0.01564314
eigenvalues EBANDS = -563.51478431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39158361 eV
energy without entropy = -90.40722675 energy(sigma->0) = -90.39679799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1309128E-02 (-0.1056834E-03)
number of electron 49.9999921 magnetization
augmentation part 2.0402538 magnetization
Broyden mixing:
rms(total) = 0.31933E-02 rms(broyden)= 0.31866E-02
rms(prec ) = 0.46396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8333
5.9918 2.8341 2.5484 1.7796 1.0119 1.0119 1.0930 1.0930 0.9544 0.9544
0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2795.30086282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33045301
PAW double counting = 5695.07155465 -5633.60353258
entropy T*S EENTRO = 0.01562001
eigenvalues EBANDS = -563.60492286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39289274 eV
energy without entropy = -90.40851275 energy(sigma->0) = -90.39809941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7809977E-03 (-0.1418678E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0403176 magnetization
Broyden mixing:
rms(total) = 0.35519E-02 rms(broyden)= 0.35517E-02
rms(prec ) = 0.44319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8304
6.3441 3.0082 2.4092 2.1186 1.0006 1.0006 1.1419 1.1419 0.9408 0.9408
0.9592 0.9592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2795.33931724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32756392
PAW double counting = 5695.16152940 -5633.69382527
entropy T*S EENTRO = 0.01563850
eigenvalues EBANDS = -563.56406089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39367374 eV
energy without entropy = -90.40931223 energy(sigma->0) = -90.39888657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3275884E-03 (-0.5729131E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0404118 magnetization
Broyden mixing:
rms(total) = 0.24085E-02 rms(broyden)= 0.24082E-02
rms(prec ) = 0.30630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9238
6.7905 3.6010 2.5516 2.2728 1.7660 1.0501 1.0501 1.0975 1.0975 0.9798
0.9798 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2795.27504664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32251634
PAW double counting = 5696.17282454 -5634.70411994
entropy T*S EENTRO = 0.01563231
eigenvalues EBANDS = -563.62460577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39400132 eV
energy without entropy = -90.40963364 energy(sigma->0) = -90.39921209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1812905E-03 (-0.1313755E-04)
number of electron 49.9999921 magnetization
augmentation part 2.0395184 magnetization
Broyden mixing:
rms(total) = 0.94869E-03 rms(broyden)= 0.94579E-03
rms(prec ) = 0.11895E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
7.2690 3.9202 2.6242 2.2652 1.7089 1.0449 1.0449 1.0627 1.0627 1.0930
1.0930 0.9830 0.8714 0.8020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2795.35417103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32793757
PAW double counting = 5700.35069748 -5638.88348328
entropy T*S EENTRO = 0.01563970
eigenvalues EBANDS = -563.54960090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39418261 eV
energy without entropy = -90.40982232 energy(sigma->0) = -90.39939585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3620786E-04 (-0.1126102E-05)
number of electron 49.9999921 magnetization
augmentation part 2.0395129 magnetization
Broyden mixing:
rms(total) = 0.92197E-03 rms(broyden)= 0.92187E-03
rms(prec ) = 0.11162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8992
7.3903 3.8839 2.4963 2.4963 1.7903 1.0807 1.0807 1.1111 1.1111 1.2250
1.1354 1.1354 0.9160 0.8180 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2795.34315393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32751248
PAW double counting = 5699.63846987 -5638.17127383
entropy T*S EENTRO = 0.01564816
eigenvalues EBANDS = -563.56021941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39421882 eV
energy without entropy = -90.40986698 energy(sigma->0) = -90.39943487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3451178E-04 (-0.8142206E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0395448 magnetization
Broyden mixing:
rms(total) = 0.55146E-03 rms(broyden)= 0.55134E-03
rms(prec ) = 0.68794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9269
7.5323 4.1878 2.7846 2.7846 1.9522 1.0901 1.0901 1.1290 1.1290 1.3493
1.1495 1.1495 0.9346 0.8780 0.8780 0.8113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2795.33375010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32729834
PAW double counting = 5698.44939730 -5636.98224454
entropy T*S EENTRO = 0.01565186
eigenvalues EBANDS = -563.56940405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39425333 eV
energy without entropy = -90.40990520 energy(sigma->0) = -90.39947062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9729838E-05 (-0.5832886E-06)
number of electron 49.9999921 magnetization
augmentation part 2.0395448 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 826.06364665
-Hartree energ DENC = -2795.32195220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32668184
PAW double counting = 5698.00966808 -5636.54234100
entropy T*S EENTRO = 0.01564171
eigenvalues EBANDS = -563.58075933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39426306 eV
energy without entropy = -90.40990477 energy(sigma->0) = -90.39947697
--------------------------------------------------------------------------------------------------------
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 -79.6536 2 -79.7503 3 -79.6224 4 -79.6456 5 -93.0489
6 -93.1453 7 -93.0422 8 -92.8665 9 -39.5503 10 -39.5364
11 -39.6630 12 -39.6628 13 -39.7136 14 -39.6533 15 -39.8199
16 -39.8562 17 -39.8656 18 -44.0803
E-fermi : -5.7825 XC(G=0): -2.6808 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2175 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.758 20.563 0.035 0.024 -0.001 -0.044 -0.030 0.001
-0.027 0.035 -10.238 0.025 -0.048 12.645 -0.033 0.064
-0.019 0.024 0.025 -10.254 0.069 -0.033 12.666 -0.092
0.001 -0.001 -0.048 0.069 -10.326 0.064 -0.092 12.762
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.065 -0.095 0.399 0.019 -0.027 0.074
------------------------ 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 20.58380 818.19269 -12.71494 9.97991 -156.88854 -606.46497
Hartree 750.19090 1283.11279 762.01873 -23.60615 -90.42680 -425.75232
E(xc) -204.06277 -203.54653 -204.30460 0.14839 -0.18713 -0.35475
Local -1343.96346 -2661.57553 -1341.46371 23.96628 239.00078 1015.46184
n-local 16.84325 16.26036 16.31969 0.35541 -0.11768 -0.42842
augment 6.81227 6.84930 8.02516 -0.61746 0.41333 0.69623
Kinetic 742.93513 730.08430 761.30442 -10.22632 8.34383 16.69184
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1278225 -3.0895560 -3.2822068 0.0000487 0.1377889 -0.1505525
in kB -5.0113263 -4.9500165 -5.2586773 0.0000780 0.2207622 -0.2412118
external PRESSURE = -5.0733401 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
-----------------------------------------------------------------------------------------------
-.316E+02 0.150E+03 0.596E+02 0.319E+02 -.161E+03 -.673E+02 -.529E-01 0.113E+02 0.751E+01 -.120E-04 -.589E-03 0.418E-03
-.166E+02 -.432E+02 0.122E+03 0.112E+01 0.394E+02 -.133E+03 0.155E+02 0.380E+01 0.108E+02 0.842E-03 0.484E-03 0.257E-03
0.148E+02 0.685E+02 -.159E+03 -.394E+01 -.727E+02 0.175E+03 -.110E+02 0.452E+01 -.157E+02 0.390E-03 -.503E-03 0.564E-03
0.112E+03 -.154E+03 0.472E+02 -.147E+03 0.159E+03 -.645E+02 0.345E+02 -.565E+01 0.176E+02 -.671E-03 0.920E-03 -.252E-03
0.928E+02 0.147E+03 -.799E+00 -.952E+02 -.149E+03 0.547E+00 0.227E+01 0.232E+01 0.128E+00 -.363E-04 -.360E-04 0.568E-03
-.153E+03 0.664E+02 0.277E+02 0.157E+03 -.673E+02 -.276E+02 -.406E+01 0.700E+00 0.746E-01 0.174E-03 -.228E-03 0.248E-03
0.865E+02 -.442E+02 -.140E+03 -.877E+02 0.459E+02 0.142E+03 0.140E+01 -.187E+01 -.250E+01 0.508E-04 0.294E-03 -.470E-03
-.486E+02 -.142E+03 0.436E+02 0.486E+02 0.145E+03 -.437E+02 -.418E-01 -.303E+01 0.124E+00 0.623E-04 0.352E-03 0.181E-04
0.146E+01 0.456E+02 -.217E+02 -.103E+01 -.482E+02 0.231E+02 -.463E+00 0.276E+01 -.145E+01 -.207E-04 -.148E-03 0.109E-03
0.437E+02 0.176E+02 0.257E+02 -.461E+02 -.177E+02 -.275E+02 0.253E+01 0.773E-01 0.182E+01 -.105E-03 -.605E-04 0.430E-04
-.292E+02 0.291E+02 0.347E+02 0.304E+02 -.309E+02 -.370E+02 -.125E+01 0.177E+01 0.236E+01 0.818E-04 -.166E-03 -.115E-03
-.430E+02 0.135E+01 -.280E+02 0.451E+02 -.864E+00 0.302E+02 -.204E+01 -.485E+00 -.232E+01 0.114E-03 -.153E-04 0.167E-03
0.476E+02 0.766E+00 -.190E+02 -.507E+02 -.115E+01 0.194E+02 0.314E+01 0.411E+00 -.434E+00 -.128E-03 0.828E-05 0.156E-04
-.104E+02 -.190E+02 -.445E+02 0.118E+02 0.200E+02 0.470E+02 -.150E+01 -.105E+01 -.257E+01 0.470E-04 0.870E-04 0.727E-04
0.240E+02 -.292E+02 0.207E+02 -.268E+02 0.307E+02 -.217E+02 0.272E+01 -.136E+01 0.907E+00 -.610E-04 0.128E-03 -.137E-04
-.301E+02 -.188E+02 0.280E+02 0.323E+02 0.194E+02 -.300E+02 -.226E+01 -.618E+00 0.206E+01 0.692E-04 0.983E-04 -.104E-03
-.202E+02 -.279E+02 -.255E+02 0.210E+02 0.289E+02 0.282E+02 -.818E+00 -.108E+01 -.272E+01 0.592E-07 0.103E-03 0.124E-03
-.708E+02 -.568E+02 0.120E+02 0.788E+02 0.604E+02 -.137E+02 -.764E+01 -.344E+01 0.155E+01 -.527E-03 -.996E-04 0.113E-03
-----------------------------------------------------------------------------------------------
-.309E+02 -.906E+01 -.172E+02 0.284E-13 0.782E-13 0.480E-13 0.309E+02 0.906E+01 0.172E+02 0.270E-03 0.629E-03 0.176E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55023 2.67716 4.86630 0.287814 0.147215 -0.183256
5.36297 4.93913 3.65594 0.040529 -0.040428 -0.013318
3.11774 3.57751 6.97131 -0.185102 0.359286 0.188422
2.53703 6.12452 6.09171 -0.426034 -0.361452 0.290000
3.25516 2.41340 5.82844 -0.090756 -0.246569 -0.123546
5.84336 3.50014 4.27589 -0.162907 -0.235226 0.136742
2.40385 5.03043 7.33825 0.189019 -0.112125 -0.232855
5.65206 6.55666 3.56689 -0.027442 0.031882 0.014235
3.47234 1.10721 6.51662 -0.035787 0.098520 -0.007558
2.03621 2.38084 4.96089 0.070393 0.020345 0.087304
6.42732 2.68125 3.18268 0.005468 0.000737 0.009667
6.81818 3.74099 5.38115 -0.010803 0.005420 -0.023642
0.94260 4.83686 7.54025 0.058649 0.030354 -0.020196
3.11186 5.53047 8.55009 -0.048674 -0.024412 0.009998
4.38388 7.20250 3.14619 -0.061793 0.094693 -0.048130
6.73443 6.84971 2.58368 0.007873 0.006124 0.022504
6.03977 7.08061 4.91603 0.017757 -0.004586 -0.013834
3.41188 6.49578 5.93824 0.371794 0.230223 -0.092537
-----------------------------------------------------------------------------------
total drift: -0.015743 -0.006414 -0.002788
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3942630643 eV
energy without entropy= -90.4099047739 energy(sigma->0) = -90.39947697
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.983 0.004 4.220
2 1.235 2.975 0.005 4.215
3 1.237 2.968 0.005 4.210
4 1.247 2.942 0.011 4.200
5 0.670 0.958 0.312 1.940
6 0.669 0.956 0.309 1.934
7 0.675 0.951 0.289 1.915
8 0.688 0.982 0.205 1.875
9 0.152 0.001 0.000 0.152
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 0.152
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
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): 159.364
User time (sec): 158.640
System time (sec): 0.724
Elapsed time (sec): 159.456
Maximum memory used (kb): 887512.
Average memory used (kb): N/A
Minor page faults: 161286
Major page faults: 0
Voluntary context switches: 2091