iterations/neb0_image01_iter273_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 09:14:42
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.553 0.479 0.350- 6 1.64 8 1.65
3 0.322 0.368 0.687- 7 1.65 5 1.65
4 0.274 0.629 0.618- 18 0.97 7 1.65
5 0.327 0.248 0.574- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.594 0.340 0.427- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.254 0.511 0.732- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.541 0.643 0.358- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.334 0.117 0.644- 5 1.49
10 0.207 0.257 0.485- 5 1.49
11 0.661 0.252 0.327- 6 1.49
12 0.683 0.372 0.542- 6 1.50
13 0.106 0.494 0.744- 7 1.49
14 0.320 0.549 0.860- 7 1.49
15 0.410 0.684 0.302- 8 1.49
16 0.653 0.705 0.281- 8 1.49
17 0.551 0.689 0.501- 8 1.50
18 0.359 0.676 0.618- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.461640430 0.260373600 0.480399820
0.552708080 0.479005370 0.349831750
0.322281360 0.367731600 0.686869480
0.274186710 0.629074910 0.617870830
0.327035590 0.248066410 0.573544400
0.594445110 0.339649510 0.426521190
0.253779750 0.510715520 0.731732100
0.540968580 0.642967440 0.358437020
0.333700040 0.117379910 0.644297190
0.207254930 0.256500410 0.484788490
0.661031760 0.251648260 0.327052850
0.682928280 0.372435030 0.542479100
0.106362930 0.493529850 0.744459370
0.319516480 0.549268240 0.860228530
0.409500800 0.684047760 0.302399750
0.652560730 0.705086150 0.281241460
0.550910980 0.688664530 0.501398640
0.359273360 0.676373110 0.617505900
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)
0.46164043 0.26037360 0.48039982
0.55270808 0.47900537 0.34983175
0.32228136 0.36773160 0.68686948
0.27418671 0.62907491 0.61787083
0.32703559 0.24806641 0.57354440
0.59444511 0.33964951 0.42652119
0.25377975 0.51071552 0.73173210
0.54096858 0.64296744 0.35843702
0.33370004 0.11737991 0.64429719
0.20725493 0.25650041 0.48478849
0.66103176 0.25164826 0.32705285
0.68292828 0.37243503 0.54247910
0.10636293 0.49352985 0.74445937
0.31951648 0.54926824 0.86022853
0.40950080 0.68404776 0.30239975
0.65256073 0.70508615 0.28124146
0.55091098 0.68866453 0.50139864
0.35927336 0.67637311 0.61750590
position of ions in cartesian coordinates (Angst):
4.61640430 2.60373600 4.80399820
5.52708080 4.79005370 3.49831750
3.22281360 3.67731600 6.86869480
2.74186710 6.29074910 6.17870830
3.27035590 2.48066410 5.73544400
5.94445110 3.39649510 4.26521190
2.53779750 5.10715520 7.31732100
5.40968580 6.42967440 3.58437020
3.33700040 1.17379910 6.44297190
2.07254930 2.56500410 4.84788490
6.61031760 2.51648260 3.27052850
6.82928280 3.72435030 5.42479100
1.06362930 4.93529850 7.44459370
3.19516480 5.49268240 8.60228530
4.09500800 6.84047760 3.02399750
6.52560730 7.05086150 2.81241460
5.50910980 6.88664530 5.01398640
3.59273360 6.76373110 6.17505900
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3622098E+03 (-0.1432536E+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 = 837.05210079
-Hartree energ DENC = -2632.60351066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80077807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00979793
eigenvalues EBANDS = -274.77417567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.20980846 eV
energy without entropy = 362.20001053 energy(sigma->0) = 362.20654248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 815
total energy-change (2. order) :-0.3582919E+03 (-0.3450389E+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 = 837.05210079
-Hartree energ DENC = -2632.60351066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80077807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00167659
eigenvalues EBANDS = -633.05794881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91791397 eV
energy without entropy = 3.91623738 energy(sigma->0) = 3.91735511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9948390E+02 (-0.9913725E+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 = 837.05210079
-Hartree energ DENC = -2632.60351066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80077807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02115051
eigenvalues EBANDS = -732.56132259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.56598588 eV
energy without entropy = -95.58713639 energy(sigma->0) = -95.57303605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4620388E+01 (-0.4608061E+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 = 837.05210079
-Hartree energ DENC = -2632.60351066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80077807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03186586
eigenvalues EBANDS = -737.19242627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18637422 eV
energy without entropy = -100.21824008 energy(sigma->0) = -100.19699617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8949249E-01 (-0.8945025E-01)
number of electron 50.0000168 magnetization
augmentation part 2.6685534 magnetization
Broyden mixing:
rms(total) = 0.22138E+01 rms(broyden)= 0.22128E+01
rms(prec ) = 0.27242E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2632.60351066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80077807
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03141514
eigenvalues EBANDS = -737.28146804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27586671 eV
energy without entropy = -100.30728185 energy(sigma->0) = -100.28633842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8588446E+01 (-0.3094911E+01)
number of electron 50.0000143 magnetization
augmentation part 2.1041556 magnetization
Broyden mixing:
rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01
rms(prec ) = 0.12962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1636
1.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2735.40705778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55435398
PAW double counting = 3094.79971802 -3033.20209871
entropy T*S EENTRO = 0.02006341
eigenvalues EBANDS = -631.13965115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68742024 eV
energy without entropy = -91.70748365 energy(sigma->0) = -91.69410804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7964416E+00 (-0.1839686E+00)
number of electron 50.0000140 magnetization
augmentation part 2.0176758 magnetization
Broyden mixing:
rms(total) = 0.48318E+00 rms(broyden)= 0.48311E+00
rms(prec ) = 0.58892E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2585
1.1441 1.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2761.23567576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61871060
PAW double counting = 4698.97305397 -4637.47741545
entropy T*S EENTRO = 0.01908391
eigenvalues EBANDS = -606.47598789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89097863 eV
energy without entropy = -90.91006254 energy(sigma->0) = -90.89733994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3765007E+00 (-0.5516012E-01)
number of electron 50.0000141 magnetization
augmentation part 2.0414834 magnetization
Broyden mixing:
rms(total) = 0.16875E+00 rms(broyden)= 0.16874E+00
rms(prec ) = 0.22886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4686
2.2082 1.0987 1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2775.99696796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.84510281
PAW double counting = 5399.31819627 -5337.82035484
entropy T*S EENTRO = 0.01867362
eigenvalues EBANDS = -592.56637983
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51447794 eV
energy without entropy = -90.53315156 energy(sigma->0) = -90.52070248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8514712E-01 (-0.1357080E-01)
number of electron 50.0000141 magnetization
augmentation part 2.0442894 magnetization
Broyden mixing:
rms(total) = 0.42644E-01 rms(broyden)= 0.42622E-01
rms(prec ) = 0.84282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
2.3767 1.1050 1.1050 1.5005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2792.05158159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88551724
PAW double counting = 5709.08909475 -5647.64709414
entropy T*S EENTRO = 0.01829506
eigenvalues EBANDS = -577.41081413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42933083 eV
energy without entropy = -90.44762589 energy(sigma->0) = -90.43542918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5046763E-02 (-0.4500615E-02)
number of electron 50.0000141 magnetization
augmentation part 2.0333855 magnetization
Broyden mixing:
rms(total) = 0.31502E-01 rms(broyden)= 0.31488E-01
rms(prec ) = 0.53542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
2.2800 2.2800 0.9079 1.1129 1.1129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2800.66733906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25013282
PAW double counting = 5744.01248562 -5682.58339775
entropy T*S EENTRO = 0.01811074
eigenvalues EBANDS = -569.14152843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42428407 eV
energy without entropy = -90.44239481 energy(sigma->0) = -90.43032098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3750304E-02 (-0.6394578E-03)
number of electron 50.0000141 magnetization
augmentation part 2.0354639 magnetization
Broyden mixing:
rms(total) = 0.14223E-01 rms(broyden)= 0.14221E-01
rms(prec ) = 0.32582E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6770 1.9433 1.0531 1.1343 1.2332 1.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2801.63976702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20340395
PAW double counting = 5692.98450194 -5631.52349692
entropy T*S EENTRO = 0.01782419
eigenvalues EBANDS = -568.15775249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42803437 eV
energy without entropy = -90.44585856 energy(sigma->0) = -90.43397577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3588630E-02 (-0.7362743E-03)
number of electron 50.0000141 magnetization
augmentation part 2.0403165 magnetization
Broyden mixing:
rms(total) = 0.13253E-01 rms(broyden)= 0.13242E-01
rms(prec ) = 0.23342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5151
2.6110 2.6110 0.9548 1.1230 1.1230 1.0915 1.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2803.97076330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26967276
PAW double counting = 5689.59359821 -5628.11848202
entropy T*S EENTRO = 0.01747419
eigenvalues EBANDS = -565.91037482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43162300 eV
energy without entropy = -90.44909719 energy(sigma->0) = -90.43744773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.2622768E-02 (-0.1692165E-03)
number of electron 50.0000141 magnetization
augmentation part 2.0387435 magnetization
Broyden mixing:
rms(total) = 0.75671E-02 rms(broyden)= 0.75658E-02
rms(prec ) = 0.14574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
3.3250 2.5860 2.0219 0.9265 1.0855 1.0855 1.0852 1.0852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2804.88385020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25893830
PAW double counting = 5671.30565834 -5609.82892398
entropy T*S EENTRO = 0.01752750
eigenvalues EBANDS = -564.99084771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43424577 eV
energy without entropy = -90.45177327 energy(sigma->0) = -90.44008827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3032447E-02 (-0.1302140E-03)
number of electron 50.0000141 magnetization
augmentation part 2.0375151 magnetization
Broyden mixing:
rms(total) = 0.58969E-02 rms(broyden)= 0.58940E-02
rms(prec ) = 0.92521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7141
4.4127 2.4500 2.3791 1.1336 1.1336 1.0491 0.8988 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2806.27145696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29191980
PAW double counting = 5680.57896982 -5619.10262790
entropy T*S EENTRO = 0.01744209
eigenvalues EBANDS = -563.63877705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43727821 eV
energy without entropy = -90.45472031 energy(sigma->0) = -90.44309224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2010943E-02 (-0.3794630E-04)
number of electron 50.0000141 magnetization
augmentation part 2.0364034 magnetization
Broyden mixing:
rms(total) = 0.45926E-02 rms(broyden)= 0.45913E-02
rms(prec ) = 0.67667E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7825
5.1948 2.6552 2.3618 1.4840 1.0695 1.0695 1.0728 1.0728 0.9223 0.9223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2806.81173175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30769730
PAW double counting = 5686.29734408 -5624.82436673
entropy T*S EENTRO = 0.01735088
eigenvalues EBANDS = -563.11283492
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43928916 eV
energy without entropy = -90.45664003 energy(sigma->0) = -90.44507278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1494004E-02 (-0.8345623E-04)
number of electron 50.0000141 magnetization
augmentation part 2.0384318 magnetization
Broyden mixing:
rms(total) = 0.36011E-02 rms(broyden)= 0.35968E-02
rms(prec ) = 0.49659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8848
6.0751 3.0240 2.5805 1.8426 1.0195 1.0195 1.1357 1.1357 1.0909 0.9337
0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2806.72085410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29141097
PAW double counting = 5680.61166830 -5619.13403388
entropy T*S EENTRO = 0.01729899
eigenvalues EBANDS = -563.19352543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44078316 eV
energy without entropy = -90.45808215 energy(sigma->0) = -90.44654949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.7046730E-03 (-0.1339182E-04)
number of electron 50.0000141 magnetization
augmentation part 2.0383944 magnetization
Broyden mixing:
rms(total) = 0.25006E-02 rms(broyden)= 0.25003E-02
rms(prec ) = 0.31750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8659
6.4930 3.0603 2.4843 2.1405 1.0287 1.0287 1.1372 1.1372 0.8776 0.9953
0.9953 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2806.77834041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29109584
PAW double counting = 5682.44036413 -5620.96294412
entropy T*S EENTRO = 0.01733242
eigenvalues EBANDS = -563.13624769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44148783 eV
energy without entropy = -90.45882026 energy(sigma->0) = -90.44726531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2452390E-03 (-0.9342675E-05)
number of electron 50.0000141 magnetization
augmentation part 2.0381112 magnetization
Broyden mixing:
rms(total) = 0.88875E-03 rms(broyden)= 0.88710E-03
rms(prec ) = 0.12320E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9359
6.9358 3.4574 2.4742 2.4742 1.6269 1.0458 1.0458 1.1518 1.1518 1.0192
1.0192 0.8821 0.8821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2806.74209576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28881639
PAW double counting = 5682.79126276 -5621.31364164
entropy T*S EENTRO = 0.01733677
eigenvalues EBANDS = -563.17066358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44173307 eV
energy without entropy = -90.45906984 energy(sigma->0) = -90.44751200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1695082E-03 (-0.3185207E-05)
number of electron 50.0000141 magnetization
augmentation part 2.0377678 magnetization
Broyden mixing:
rms(total) = 0.58927E-03 rms(broyden)= 0.58865E-03
rms(prec ) = 0.76442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9435
7.3092 4.0688 2.6949 2.2153 1.8097 1.0285 1.0285 1.1110 1.1110 1.0852
1.0852 0.9647 0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2806.76489699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29052943
PAW double counting = 5684.48584352 -5623.00881552
entropy T*S EENTRO = 0.01733010
eigenvalues EBANDS = -563.14914511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44190258 eV
energy without entropy = -90.45923268 energy(sigma->0) = -90.44767928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3016039E-04 (-0.4964817E-06)
number of electron 50.0000141 magnetization
augmentation part 2.0376940 magnetization
Broyden mixing:
rms(total) = 0.73282E-03 rms(broyden)= 0.73273E-03
rms(prec ) = 0.90651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9659
7.5233 4.1522 2.5083 2.2128 2.2128 1.5651 1.0551 1.0551 1.1872 1.1872
1.1018 1.1018 0.8843 0.8707 0.8707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2806.77175175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29112666
PAW double counting = 5684.67368876 -5623.19680346
entropy T*S EENTRO = 0.01733537
eigenvalues EBANDS = -563.14278031
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44193274 eV
energy without entropy = -90.45926811 energy(sigma->0) = -90.44771120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.4160627E-04 (-0.8316708E-06)
number of electron 50.0000141 magnetization
augmentation part 2.0377236 magnetization
Broyden mixing:
rms(total) = 0.43222E-03 rms(broyden)= 0.43210E-03
rms(prec ) = 0.55197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9689
7.6650 4.5953 2.8607 2.7049 2.0643 1.5320 1.0357 1.0357 1.1065 1.1065
1.1100 1.1100 0.9085 0.9085 0.8929 0.8657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2806.75386712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29041566
PAW double counting = 5683.28448278 -5621.80763249
entropy T*S EENTRO = 0.01733371
eigenvalues EBANDS = -563.15995888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44197435 eV
energy without entropy = -90.45930806 energy(sigma->0) = -90.44775225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6367752E-05 (-0.5236788E-06)
number of electron 50.0000141 magnetization
augmentation part 2.0377236 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 837.05210079
-Hartree energ DENC = -2806.74681888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29000475
PAW double counting = 5683.19362036 -5621.71661849
entropy T*S EENTRO = 0.01732703
eigenvalues EBANDS = -563.16674748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44198072 eV
energy without entropy = -90.45930774 energy(sigma->0) = -90.44775639
--------------------------------------------------------------------------------------------------------
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 -79.6937 2 -79.6905 3 -79.6416 4 -79.6349 5 -93.1360
6 -93.1229 7 -92.9814 8 -92.8601 9 -39.6563 10 -39.6433
11 -39.6472 12 -39.6340 13 -39.6113 14 -39.5990 15 -39.7727
16 -39.7732 17 -39.9103 18 -43.8941
E-fermi : -5.8267 XC(G=0): -2.6603 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1942 2.00000
2 -24.0022 2.00000
3 -23.6544 2.00000
4 -23.3342 2.00000
5 -14.0955 2.00000
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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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-16.765 20.572 0.042 0.024 -0.001 -0.053 -0.031 0.001
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0.000 -0.001 -0.041 0.067 -10.343 0.055 -0.090 12.785
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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 -27.44016 853.66307 10.82717 -21.36389 -96.22157 -591.93306
Hartree 707.32964 1308.25007 791.17663 -38.10796 -55.20389 -424.87273
E(xc) -204.02308 -203.48339 -204.24434 0.12152 -0.08512 -0.31758
Local -1255.08213 -2719.59217 -1394.91591 68.81063 147.11690 1004.32218
n-local 17.04214 16.70281 15.69426 0.36617 -0.44104 -0.19297
augment 6.91545 6.64049 8.11621 -0.63781 0.24903 0.44126
Kinetic 744.20149 727.07521 762.19637 -9.22925 4.30439 12.40587
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5236082 -3.2108463 -3.6165525 -0.0406025 -0.2813035 -0.1470402
in kB -5.6454452 -5.1443452 -5.7943584 -0.0650525 -0.4506981 -0.2355845
external PRESSURE = -5.5280496 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
-----------------------------------------------------------------------------------------------
-.262E+02 0.159E+03 0.563E+02 0.264E+02 -.172E+03 -.641E+02 -.259E+00 0.135E+02 0.781E+01 -.283E-03 -.112E-02 0.974E-04
-.485E+02 -.332E+02 0.143E+03 0.426E+02 0.276E+02 -.160E+03 0.588E+01 0.553E+01 0.172E+02 0.529E-03 0.462E-03 -.104E-02
0.120E+02 0.659E+02 -.147E+03 0.288E+00 -.703E+02 0.161E+03 -.123E+02 0.428E+01 -.137E+02 -.330E-03 -.212E-03 0.321E-03
0.998E+02 -.156E+03 0.404E+02 -.131E+03 0.160E+03 -.622E+02 0.313E+02 -.398E+01 0.219E+02 -.131E-02 0.932E-03 -.256E-03
0.104E+03 0.136E+03 0.900E+00 -.107E+03 -.139E+03 -.123E+01 0.279E+01 0.261E+01 0.366E+00 -.421E-03 -.874E-03 -.102E-03
-.156E+03 0.655E+02 0.165E+02 0.160E+03 -.665E+02 -.159E+02 -.363E+01 0.106E+01 -.555E+00 0.521E-03 -.392E-03 0.716E-04
0.888E+02 -.379E+02 -.140E+03 -.903E+02 0.395E+02 0.142E+03 0.146E+01 -.158E+01 -.228E+01 -.453E-03 0.143E-02 -.386E-03
-.235E+02 -.145E+03 0.395E+02 0.231E+02 0.148E+03 -.398E+02 0.394E+00 -.299E+01 0.270E+00 -.116E-05 0.616E-03 -.153E-03
0.675E+01 0.449E+02 -.218E+02 -.661E+01 -.477E+02 0.233E+02 -.144E+00 0.280E+01 -.151E+01 -.665E-04 -.154E-03 0.377E-04
0.443E+02 0.138E+02 0.267E+02 -.468E+02 -.136E+02 -.285E+02 0.251E+01 -.168E+00 0.188E+01 -.928E-04 -.855E-04 0.416E-04
-.317E+02 0.306E+02 0.310E+02 0.331E+02 -.325E+02 -.332E+02 -.143E+01 0.190E+01 0.216E+01 0.954E-04 -.143E-03 -.810E-04
-.419E+02 -.842E+00 -.301E+02 0.437E+02 0.149E+01 0.325E+02 -.185E+01 -.672E+00 -.242E+01 0.170E-03 -.251E-04 0.131E-03
0.487E+02 0.320E+00 -.170E+02 -.518E+02 -.663E+00 0.173E+02 0.314E+01 0.351E+00 -.275E+00 -.721E-04 0.589E-04 0.190E-05
-.891E+01 -.152E+02 -.457E+02 0.102E+02 0.159E+02 0.483E+02 -.137E+01 -.795E+00 -.270E+01 -.304E-05 0.976E-04 0.758E-04
0.279E+02 -.242E+02 0.246E+02 -.307E+02 0.251E+02 -.258E+02 0.281E+01 -.854E+00 0.119E+01 -.200E-04 0.891E-04 -.486E-04
-.298E+02 -.260E+02 0.230E+02 0.321E+02 0.273E+02 -.246E+02 -.233E+01 -.129E+01 0.161E+01 0.193E-04 0.899E-04 -.541E-04
-.164E+02 -.288E+02 -.245E+02 0.167E+02 0.297E+02 0.272E+02 -.274E+00 -.917E+00 -.279E+01 0.296E-05 0.140E-03 0.756E-04
-.690E+02 -.639E+02 -.393E+01 0.760E+02 0.680E+02 0.366E+01 -.708E+01 -.414E+01 0.219E+00 -.838E-03 -.278E-03 0.256E-04
-----------------------------------------------------------------------------------------------
-.196E+02 -.146E+02 -.283E+02 0.142E-13 0.853E-13 -.826E-13 0.196E+02 0.146E+02 0.283E+02 -.255E-02 0.625E-03 -.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61640 2.60374 4.80400 -0.070137 -0.009223 0.041015
5.52708 4.79005 3.49832 0.043449 -0.085542 0.064257
3.22281 3.67732 6.86869 0.003043 -0.134802 -0.134515
2.74187 6.29075 6.17871 0.072474 0.039015 0.054926
3.27036 2.48066 5.73544 0.034013 0.085424 0.037477
5.94445 3.39650 4.26521 -0.001735 0.071043 -0.018899
2.53780 5.10716 7.31732 -0.034606 0.010097 0.091203
5.40969 6.42967 3.58437 0.025942 -0.004238 0.001231
3.33700 1.17380 6.44297 -0.007011 0.030627 0.008504
2.07255 2.56500 4.84788 0.045926 0.011621 0.039404
6.61032 2.51648 3.27053 -0.001601 0.014690 0.032848
6.82928 3.72435 5.42479 -0.034463 -0.019553 -0.048395
1.06363 4.93530 7.44459 0.072313 0.007834 -0.017957
3.19516 5.49268 8.60229 -0.049426 -0.027153 -0.061397
4.09501 6.84048 3.02400 -0.006163 0.043713 -0.008291
6.52561 7.05086 2.81241 -0.026213 0.006623 0.017990
5.50911 6.88665 5.01399 -0.012986 -0.007763 -0.046304
3.59273 6.76373 6.17506 -0.052821 -0.032411 -0.053097
-----------------------------------------------------------------------------------
total drift: -0.018824 0.017066 0.012752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4419807160 eV
energy without entropy= -90.4593077424 energy(sigma->0) = -90.44775639
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.234 2.973 0.005 4.212
3 1.237 2.969 0.005 4.211
4 1.246 2.941 0.011 4.198
5 0.670 0.952 0.304 1.926
6 0.670 0.955 0.308 1.933
7 0.675 0.959 0.298 1.931
8 0.687 0.976 0.204 1.867
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.14 26.02
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.507
User time (sec): 158.623
System time (sec): 0.884
Elapsed time (sec): 160.043
Maximum memory used (kb): 886124.
Average memory used (kb): N/A
Minor page faults: 174773
Major page faults: 0
Voluntary context switches: 3871