iterations/neb0_image09_iter133_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 02:41:08
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.563 0.452 0.400- 8 1.64 6 1.65
3 0.327 0.352 0.677- 5 1.65 7 1.65
4 0.371 0.582 0.541- 7 1.64 8 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.298 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.338 0.100 0.677- 5 1.48
10 0.218 0.211 0.493- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.703 0.307 0.556- 6 1.49
13 0.152 0.539 0.657- 7 1.49
14 0.352 0.573 0.796- 7 1.49
15 0.322 0.887 0.417- 18 0.75
16 0.475 0.678 0.331- 8 1.48
17 0.613 0.665 0.536- 8 1.49
18 0.301 0.853 0.480- 15 0.75
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)
0.471981100 0.214737700 0.494181820
0.563024920 0.452376470 0.400335070
0.326564220 0.352234080 0.677090270
0.370899800 0.581838370 0.540591940
0.334828920 0.216178360 0.584759050
0.603805390 0.299232580 0.444478450
0.297613310 0.514277960 0.671083300
0.508475940 0.598649310 0.451522020
0.338342550 0.099940980 0.676778510
0.217751230 0.210959150 0.492780840
0.658990040 0.230545010 0.325074370
0.702615840 0.306834340 0.556005060
0.151701360 0.539207750 0.656865170
0.352357880 0.573447960 0.796092000
0.322224610 0.886827520 0.416698540
0.475097290 0.677505800 0.330628700
0.612534980 0.664829220 0.535621310
0.301276770 0.852895400 0.480471530
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)
0.47198110 0.21473770 0.49418182
0.56302492 0.45237647 0.40033507
0.32656422 0.35223408 0.67709027
0.37089980 0.58183837 0.54059194
0.33482892 0.21617836 0.58475905
0.60380539 0.29923258 0.44447845
0.29761331 0.51427796 0.67108330
0.50847594 0.59864931 0.45152202
0.33834255 0.09994098 0.67677851
0.21775123 0.21095915 0.49278084
0.65899004 0.23054501 0.32507437
0.70261584 0.30683434 0.55600506
0.15170136 0.53920775 0.65686517
0.35235788 0.57344796 0.79609200
0.32222461 0.88682752 0.41669854
0.47509729 0.67750580 0.33062870
0.61253498 0.66482922 0.53562131
0.30127677 0.85289540 0.48047153
position of ions in cartesian coordinates (Angst):
4.71981100 2.14737700 4.94181820
5.63024920 4.52376470 4.00335070
3.26564220 3.52234080 6.77090270
3.70899800 5.81838370 5.40591940
3.34828920 2.16178360 5.84759050
6.03805390 2.99232580 4.44478450
2.97613310 5.14277960 6.71083300
5.08475940 5.98649310 4.51522020
3.38342550 0.99940980 6.76778510
2.17751230 2.10959150 4.92780840
6.58990040 2.30545010 3.25074370
7.02615840 3.06834340 5.56005060
1.51701360 5.39207750 6.56865170
3.52357880 5.73447960 7.96092000
3.22224610 8.86827520 4.16698540
4.75097290 6.77505800 3.30628700
6.12534980 6.64829220 5.35621310
3.01276770 8.52895400 4.80471530
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4062 (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) : 0.3743512E+03 (-0.1428029E+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 = 1073.34271628
-Hartree energ DENC = -2864.97714792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06579027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01930084
eigenvalues EBANDS = -266.82429290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.35118457 eV
energy without entropy = 374.33188373 energy(sigma->0) = 374.34475095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719054E+03 (-0.3596271E+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 = 1073.34271628
-Hartree energ DENC = -2864.97714792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06579027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00375037
eigenvalues EBANDS = -638.71410854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.44581846 eV
energy without entropy = 2.44206809 energy(sigma->0) = 2.44456834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9924748E+02 (-0.9891087E+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 = 1073.34271628
-Hartree energ DENC = -2864.97714792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06579027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01452721
eigenvalues EBANDS = -737.97236993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.80166609 eV
energy without entropy = -96.81619330 energy(sigma->0) = -96.80650849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4434543E+01 (-0.4425184E+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 = 1073.34271628
-Hartree energ DENC = -2864.97714792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06579027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01861325
eigenvalues EBANDS = -742.41099931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23620942 eV
energy without entropy = -101.25482268 energy(sigma->0) = -101.24241384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8680262E-01 (-0.8676436E-01)
number of electron 50.0000030 magnetization
augmentation part 2.6984234 magnetization
Broyden mixing:
rms(total) = 0.22672E+01 rms(broyden)= 0.22663E+01
rms(prec ) = 0.27706E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -2864.97714792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06579027
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01826752
eigenvalues EBANDS = -742.49745620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32301204 eV
energy without entropy = -101.34127956 energy(sigma->0) = -101.32910122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8650652E+01 (-0.3089708E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1294613 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
1.1880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -2966.88308748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89657322
PAW double counting = 3153.40133744 -3091.78994129
entropy T*S EENTRO = 0.01731026
eigenvalues EBANDS = -637.29242017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67236053 eV
energy without entropy = -92.68967079 energy(sigma->0) = -92.67813062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8661856E+00 (-0.1707692E+00)
number of electron 50.0000024 magnetization
augmentation part 2.0438566 magnetization
Broyden mixing:
rms(total) = 0.47969E+00 rms(broyden)= 0.47962E+00
rms(prec ) = 0.58371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.1123 1.4403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -2993.15923092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06873911
PAW double counting = 4864.70649691 -4803.21797551
entropy T*S EENTRO = 0.01536518
eigenvalues EBANDS = -612.19743715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80617490 eV
energy without entropy = -91.82154008 energy(sigma->0) = -91.81129663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769050E+00 (-0.5454696E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0626496 magnetization
Broyden mixing:
rms(total) = 0.16277E+00 rms(broyden)= 0.16275E+00
rms(prec ) = 0.22200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1937 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3008.84219898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37400689
PAW double counting = 5634.31759554 -5572.84008420
entropy T*S EENTRO = 0.01416699
eigenvalues EBANDS = -597.43062367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42926994 eV
energy without entropy = -91.44343694 energy(sigma->0) = -91.43399227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8191542E-01 (-0.1308617E-01)
number of electron 50.0000025 magnetization
augmentation part 2.0649241 magnetization
Broyden mixing:
rms(total) = 0.42395E-01 rms(broyden)= 0.42373E-01
rms(prec ) = 0.85746E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5798
2.4394 1.0967 1.0967 1.6862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3024.61407210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37573385
PAW double counting = 5934.09772419 -5872.67271993
entropy T*S EENTRO = 0.01413423
eigenvalues EBANDS = -582.52602226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34735453 eV
energy without entropy = -91.36148876 energy(sigma->0) = -91.35206594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8754569E-02 (-0.4553412E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0542076 magnetization
Broyden mixing:
rms(total) = 0.30329E-01 rms(broyden)= 0.30317E-01
rms(prec ) = 0.53417E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
2.4789 2.4789 0.9493 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3034.56320980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76577882
PAW double counting = 5946.96063892 -5885.55092280
entropy T*S EENTRO = 0.01446912
eigenvalues EBANDS = -572.94322169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33859996 eV
energy without entropy = -91.35306908 energy(sigma->0) = -91.34342300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4335042E-02 (-0.1250735E-02)
number of electron 50.0000025 magnetization
augmentation part 2.0613449 magnetization
Broyden mixing:
rms(total) = 0.13824E-01 rms(broyden)= 0.13816E-01
rms(prec ) = 0.29723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6629
2.8097 1.9460 1.9460 0.9518 1.1619 1.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3035.77774075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67252617
PAW double counting = 5866.42323606 -5804.96662564
entropy T*S EENTRO = 0.01440771
eigenvalues EBANDS = -571.68660603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34293500 eV
energy without entropy = -91.35734271 energy(sigma->0) = -91.34773757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3057286E-02 (-0.2985478E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0618676 magnetization
Broyden mixing:
rms(total) = 0.11257E-01 rms(broyden)= 0.11256E-01
rms(prec ) = 0.19454E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7684
3.5576 2.5549 1.9816 0.9969 0.9969 1.1457 1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3038.83288967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77213833
PAW double counting = 5882.93021232 -5821.47025457
entropy T*S EENTRO = 0.01436417
eigenvalues EBANDS = -568.73743035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34599229 eV
energy without entropy = -91.36035646 energy(sigma->0) = -91.35078034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.3726814E-02 (-0.1345450E-03)
number of electron 50.0000025 magnetization
augmentation part 2.0595977 magnetization
Broyden mixing:
rms(total) = 0.43758E-02 rms(broyden)= 0.43731E-02
rms(prec ) = 0.89220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8546
4.4056 2.5522 2.1645 1.3851 0.9477 1.0528 1.1643 1.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3040.38297839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78450794
PAW double counting = 5883.03530349 -5821.57602268
entropy T*S EENTRO = 0.01441226
eigenvalues EBANDS = -567.20280920
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34971910 eV
energy without entropy = -91.36413136 energy(sigma->0) = -91.35452319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3250088E-02 (-0.6222174E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0588419 magnetization
Broyden mixing:
rms(total) = 0.37285E-02 rms(broyden)= 0.37262E-02
rms(prec ) = 0.59005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9016
5.3948 2.6576 2.3165 1.4639 0.9204 1.1042 1.1042 1.0764 1.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3041.06697876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79495615
PAW double counting = 5890.40990955 -5828.95222440
entropy T*S EENTRO = 0.01444799
eigenvalues EBANDS = -566.53094719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35296919 eV
energy without entropy = -91.36741718 energy(sigma->0) = -91.35778518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1539592E-02 (-0.1525146E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0584812 magnetization
Broyden mixing:
rms(total) = 0.34798E-02 rms(broyden)= 0.34794E-02
rms(prec ) = 0.48823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0048
6.3552 2.8717 2.3953 1.9602 1.1909 1.1909 0.9444 0.9444 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3041.26094343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79863938
PAW double counting = 5891.28445780 -5829.82810884
entropy T*S EENTRO = 0.01442635
eigenvalues EBANDS = -566.34084752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35450878 eV
energy without entropy = -91.36893513 energy(sigma->0) = -91.35931756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1368424E-02 (-0.3376941E-04)
number of electron 50.0000025 magnetization
augmentation part 2.0597443 magnetization
Broyden mixing:
rms(total) = 0.18554E-02 rms(broyden)= 0.18531E-02
rms(prec ) = 0.25955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0338
6.9023 3.2725 2.5553 1.9899 1.1561 1.1561 1.2722 0.9498 0.9498 1.0843
1.0843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3041.09744842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78345062
PAW double counting = 5884.23657314 -5822.77735791
entropy T*S EENTRO = 0.01440342
eigenvalues EBANDS = -566.49336553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35587720 eV
energy without entropy = -91.37028063 energy(sigma->0) = -91.36067834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3771903E-03 (-0.7543923E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0597263 magnetization
Broyden mixing:
rms(total) = 0.12473E-02 rms(broyden)= 0.12467E-02
rms(prec ) = 0.16327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0161
7.0071 3.5054 2.6445 2.2671 1.6471 1.0928 1.0928 1.0934 1.0934 0.9102
0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3041.11288901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78402670
PAW double counting = 5885.30000260 -5823.84132407
entropy T*S EENTRO = 0.01442413
eigenvalues EBANDS = -566.47836223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35625439 eV
energy without entropy = -91.37067853 energy(sigma->0) = -91.36106244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2351281E-03 (-0.3477697E-05)
number of electron 50.0000025 magnetization
augmentation part 2.0596442 magnetization
Broyden mixing:
rms(total) = 0.10311E-02 rms(broyden)= 0.10309E-02
rms(prec ) = 0.12623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0530
7.3340 4.2098 2.6883 2.4033 1.8432 1.1707 1.1707 1.0969 1.0969 0.9126
0.9126 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3041.07438865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78232293
PAW double counting = 5884.71159620 -5823.25282820
entropy T*S EENTRO = 0.01442374
eigenvalues EBANDS = -566.51548302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35648952 eV
energy without entropy = -91.37091327 energy(sigma->0) = -91.36129744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5316081E-04 (-0.9998048E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0594431 magnetization
Broyden mixing:
rms(total) = 0.40400E-03 rms(broyden)= 0.40374E-03
rms(prec ) = 0.53197E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0278
7.5481 4.3025 2.7489 2.3802 1.8512 1.1886 1.1886 1.1189 1.1189 0.9528
0.9804 0.9804 1.0146 1.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3041.08885039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78353769
PAW double counting = 5885.83575685 -5824.37741097
entropy T*S EENTRO = 0.01442132
eigenvalues EBANDS = -566.50186467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35654268 eV
energy without entropy = -91.37096401 energy(sigma->0) = -91.36134979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 421
total energy-change (2. order) :-0.3024734E-04 (-0.7441901E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0594515 magnetization
Broyden mixing:
rms(total) = 0.21802E-03 rms(broyden)= 0.21759E-03
rms(prec ) = 0.29592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0106
7.7543 4.5365 2.6336 2.6336 1.8578 0.9961 0.9961 1.3697 1.1698 1.1698
1.1571 1.1571 0.9291 0.9291 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3041.08658182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78350363
PAW double counting = 5885.91033174 -5824.45197821
entropy T*S EENTRO = 0.01441672
eigenvalues EBANDS = -566.50413248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35657293 eV
energy without entropy = -91.37098965 energy(sigma->0) = -91.36137850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1490924E-04 (-0.2329674E-06)
number of electron 50.0000025 magnetization
augmentation part 2.0594360 magnetization
Broyden mixing:
rms(total) = 0.22999E-03 rms(broyden)= 0.22996E-03
rms(prec ) = 0.29638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0072
7.9161 4.6774 2.7801 2.6091 1.8967 1.8967 1.0516 1.0516 0.9359 0.9359
1.0948 1.0948 1.0120 1.0120 1.0756 1.0756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3041.08803125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78361691
PAW double counting = 5886.12825504 -5824.66999548
entropy T*S EENTRO = 0.01441751
eigenvalues EBANDS = -566.50271805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35658784 eV
energy without entropy = -91.37100535 energy(sigma->0) = -91.36139368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.6190274E-05 (-0.7993312E-07)
number of electron 50.0000025 magnetization
augmentation part 2.0594360 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.34271628
-Hartree energ DENC = -3041.08874913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78366459
PAW double counting = 5886.24142254 -5824.78319260
entropy T*S EENTRO = 0.01441889
eigenvalues EBANDS = -566.50202580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35659403 eV
energy without entropy = -91.37101292 energy(sigma->0) = -91.36140033
--------------------------------------------------------------------------------------------------------
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 -79.6917 2 -79.7066 3 -79.7302 4 -79.7340 5 -93.1391
6 -93.1381 7 -93.1639 8 -93.1490 9 -39.6826 10 -39.6617
11 -39.6974 12 -39.6385 13 -39.7011 14 -39.6992 15 -40.3913
16 -39.6874 17 -39.6730 18 -40.4005
E-fermi : -5.7275 XC(G=0): -2.5971 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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-16.763 20.569 0.052 0.025 -0.003 -0.066 -0.032 0.004
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-0.020 0.025 0.013 -10.255 0.065 -0.018 12.668 -0.087
0.002 -0.003 -0.037 0.065 -10.344 0.049 -0.087 12.788
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total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.143 0.067 -0.009 0.058 0.027 -0.004
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0.143 0.133 2.263 -0.029 0.073 0.278 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.410 0.014 -0.025 0.077
------------------------ 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 86.44878 1237.83701 -250.94520 -62.41827 -55.69966 -732.31217
Hartree 794.29469 1689.52857 557.26156 -48.35945 -36.44512 -473.59271
E(xc) -204.58035 -204.00747 -204.68065 -0.02009 -0.10746 -0.65521
Local -1461.19822 -3487.42376 -891.72301 110.75813 88.09219 1180.62336
n-local 15.10110 14.52591 14.96713 -0.11599 0.36764 0.87122
augment 7.62674 6.96015 7.88059 0.02681 0.06026 0.79186
Kinetic 751.66686 732.33660 756.57260 -0.02644 3.61511 24.16726
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1073429 -2.7099361 -3.1339182 -0.1552965 -0.1170428 -0.1063939
in kB -4.9785144 -4.3417982 -5.0210928 -0.2488125 -0.1875233 -0.1704619
external PRESSURE = -4.7804684 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.186E+03 0.584E+02 0.361E+02 -.203E+03 -.664E+02 -.981E+00 0.168E+02 0.809E+01 0.339E-04 0.150E-03 0.164E-03
-.120E+03 -.419E+02 0.168E+03 0.123E+03 0.431E+02 -.187E+03 -.260E+01 -.119E+01 0.190E+02 0.103E-03 0.245E-03 -.474E-03
0.744E+02 0.557E+02 -.191E+03 -.703E+02 -.608E+02 0.210E+03 -.409E+01 0.517E+01 -.193E+02 -.598E-05 0.129E-04 0.676E-03
0.924E+02 -.156E+03 0.185E+02 -.105E+03 0.166E+03 -.271E+02 0.126E+02 -.996E+01 0.852E+01 -.404E-05 0.175E-03 0.202E-04
0.113E+03 0.140E+03 -.218E+02 -.116E+03 -.142E+03 0.218E+02 0.257E+01 0.232E+01 -.629E-01 -.444E-03 0.335E-03 0.636E-03
-.167E+03 0.780E+02 0.405E+02 0.171E+03 -.791E+02 -.404E+02 -.334E+01 0.106E+01 -.143E+00 0.291E-03 0.677E-03 -.282E-03
0.110E+03 -.893E+02 -.130E+03 -.111E+03 0.911E+02 0.132E+03 0.175E+01 -.178E+01 -.212E+01 0.194E-03 -.275E-03 -.360E-04
-.790E+02 -.153E+03 0.569E+02 0.807E+02 0.156E+03 -.577E+02 -.176E+01 -.294E+01 0.806E+00 -.832E-04 -.339E-03 -.280E-04
0.847E+01 0.407E+02 -.317E+02 -.839E+01 -.433E+02 0.337E+02 -.809E-01 0.253E+01 -.200E+01 -.561E-04 -.477E-04 0.730E-04
0.457E+02 0.162E+02 0.255E+02 -.482E+02 -.164E+02 -.275E+02 0.248E+01 0.123E+00 0.195E+01 -.721E-04 0.479E-05 0.296E-04
-.298E+02 0.258E+02 0.393E+02 0.310E+02 -.272E+02 -.419E+02 -.119E+01 0.149E+01 0.260E+01 0.544E-04 0.728E-05 -.857E-04
-.458E+02 0.726E+01 -.283E+02 0.478E+02 -.713E+01 0.306E+02 -.208E+01 -.159E+00 -.234E+01 0.627E-04 0.517E-04 0.398E-04
0.512E+02 -.152E+02 -.849E+01 -.544E+02 0.157E+02 0.819E+01 0.313E+01 -.539E+00 0.310E+00 -.213E-04 -.129E-04 0.463E-04
-.526E+01 -.246E+02 -.484E+02 0.643E+01 0.258E+02 0.511E+02 -.117E+01 -.127E+01 -.268E+01 0.135E-04 0.162E-04 0.394E-04
0.393E+01 -.129E+02 0.272E+02 -.255E+01 0.151E+02 -.314E+02 -.140E+01 -.226E+01 0.428E+01 0.362E-04 -.138E-04 0.258E-04
0.172E+01 -.323E+02 0.427E+02 -.244E+01 0.340E+02 -.454E+02 0.738E+00 -.172E+01 0.265E+01 0.163E-04 0.165E-04 -.337E-04
-.395E+02 -.322E+02 -.191E+02 0.417E+02 0.335E+02 0.208E+02 -.219E+01 -.140E+01 -.176E+01 -.218E-04 -.481E-05 0.892E-05
0.175E+02 -.103E+01 -.114E+02 -.189E+02 -.122E+01 0.157E+02 0.141E+01 0.229E+01 -.426E+01 0.450E-04 -.824E-06 0.248E-04
-----------------------------------------------------------------------------------------------
-.381E+01 -.858E+01 -.136E+02 -.117E-12 0.133E-13 0.142E-13 0.377E+01 0.855E+01 0.136E+02 0.141E-03 0.998E-03 0.844E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71981 2.14738 4.94182 -0.005925 0.021132 0.006504
5.63025 4.52376 4.00335 0.011226 -0.040460 0.017334
3.26564 3.52234 6.77090 -0.008338 0.066546 0.002111
3.70900 5.81838 5.40592 0.074247 0.008635 -0.057564
3.34829 2.16178 5.84759 0.021216 -0.034839 -0.017727
6.03805 2.99233 4.44478 0.004020 0.007869 0.000027
2.97613 5.14278 6.71083 -0.010797 -0.024237 0.021019
5.08476 5.98649 4.51522 -0.069921 0.002458 0.040082
3.38343 0.99941 6.76779 0.001324 -0.017973 0.023811
2.17751 2.10959 4.92781 0.007192 0.000093 -0.004942
6.58990 2.30545 3.25074 0.000311 0.004877 0.006386
7.02616 3.06834 5.56005 -0.004690 -0.029281 -0.009509
1.51701 5.39208 6.56865 -0.001763 -0.009494 0.004194
3.52358 5.73448 7.96092 0.001475 -0.011831 0.000781
3.22225 8.86828 4.16699 -0.018525 0.024315 0.032764
4.75097 6.77506 3.30629 0.011059 0.019115 -0.007088
6.12535 6.64829 5.35621 -0.006393 -0.027962 -0.024951
3.01277 8.52895 4.80472 -0.005717 0.041037 -0.033233
-----------------------------------------------------------------------------------
total drift: -0.037234 -0.032307 -0.000134
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3565940302 eV
energy without entropy= -91.3710129220 energy(sigma->0) = -91.36140033
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.975 0.005 4.215
2 1.236 2.973 0.005 4.214
3 1.237 2.969 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.956 0.306 1.933
7 0.673 0.956 0.305 1.934
8 0.673 0.955 0.304 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.497
User time (sec): 158.725
System time (sec): 0.772
Elapsed time (sec): 159.545
Maximum memory used (kb): 887260.
Average memory used (kb): N/A
Minor page faults: 176594
Major page faults: 0
Voluntary context switches: 3385