iterations/neb0_image09_iter260_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 08:38:27
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 0.214 0.495- 5 1.64 6 1.64
2 0.570 0.451 0.407- 8 1.64 6 1.64
3 0.323 0.350 0.675- 7 1.64 5 1.65
4 0.375 0.580 0.542- 7 1.64 8 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.098 0.673- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.295 0.557- 6 1.49
13 0.156 0.544 0.659- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.315 0.916 0.434- 18 0.75
16 0.476 0.672 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.279 0.859 0.466- 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)
0.472372580 0.214033790 0.494522870
0.570260070 0.450546630 0.406689110
0.322855150 0.350386590 0.674507380
0.374887380 0.580109840 0.541858680
0.333312660 0.214759800 0.581706840
0.606597890 0.295189290 0.445918200
0.300501370 0.513183340 0.672077900
0.511953160 0.597132380 0.452475170
0.334260940 0.097649320 0.672750880
0.219004700 0.210353890 0.486361680
0.658920060 0.228473750 0.324012980
0.706261860 0.294607520 0.556863730
0.155662970 0.544287720 0.659484390
0.359022130 0.567282100 0.797739770
0.314969780 0.916116280 0.434014270
0.475510930 0.672390670 0.329966780
0.615090190 0.667404570 0.534046910
0.278642330 0.858610440 0.466060110
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)
0.47237258 0.21403379 0.49452287
0.57026007 0.45054663 0.40668911
0.32285515 0.35038659 0.67450738
0.37488738 0.58010984 0.54185868
0.33331266 0.21475980 0.58170684
0.60659789 0.29518929 0.44591820
0.30050137 0.51318334 0.67207790
0.51195316 0.59713238 0.45247517
0.33426094 0.09764932 0.67275088
0.21900470 0.21035389 0.48636168
0.65892006 0.22847375 0.32401298
0.70626186 0.29460752 0.55686373
0.15566297 0.54428772 0.65948439
0.35902213 0.56728210 0.79773977
0.31496978 0.91611628 0.43401427
0.47551093 0.67239067 0.32996678
0.61509019 0.66740457 0.53404691
0.27864233 0.85861044 0.46606011
position of ions in cartesian coordinates (Angst):
4.72372580 2.14033790 4.94522870
5.70260070 4.50546630 4.06689110
3.22855150 3.50386590 6.74507380
3.74887380 5.80109840 5.41858680
3.33312660 2.14759800 5.81706840
6.06597890 2.95189290 4.45918200
3.00501370 5.13183340 6.72077900
5.11953160 5.97132380 4.52475170
3.34260940 0.97649320 6.72750880
2.19004700 2.10353890 4.86361680
6.58920060 2.28473750 3.24012980
7.06261860 2.94607520 5.56863730
1.55662970 5.44287720 6.59484390
3.59022130 5.67282100 7.97739770
3.14969780 9.16116280 4.34014270
4.75510930 6.72390670 3.29966780
6.15090190 6.67404570 5.34046910
2.78642330 8.58610440 4.66060110
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4065 (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) : 0.3741426E+03 (-0.1428142E+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 = 1068.66966731
-Hartree energ DENC = -2859.96373840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05247035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02035373
eigenvalues EBANDS = -267.36100586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.14256512 eV
energy without entropy = 374.12221139 energy(sigma->0) = 374.13578054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708325E+03 (-0.3581804E+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 = 1068.66966731
-Hartree energ DENC = -2859.96373840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05247035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145534
eigenvalues EBANDS = -638.17464236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31003022 eV
energy without entropy = 3.30857488 energy(sigma->0) = 3.30954511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000740E+03 (-0.9974591E+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 = 1068.66966731
-Hartree energ DENC = -2859.96373840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05247035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433681
eigenvalues EBANDS = -738.26155733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76400327 eV
energy without entropy = -96.77834008 energy(sigma->0) = -96.76878221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4520390E+01 (-0.4509874E+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 = 1068.66966731
-Hartree energ DENC = -2859.96373840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05247035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01771524
eigenvalues EBANDS = -742.78532541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28439293 eV
energy without entropy = -101.30210817 energy(sigma->0) = -101.29029801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8847557E-01 (-0.8843831E-01)
number of electron 49.9999951 magnetization
augmentation part 2.7034353 magnetization
Broyden mixing:
rms(total) = 0.22721E+01 rms(broyden)= 0.22713E+01
rms(prec ) = 0.27759E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -2859.96373840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05247035
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01736999
eigenvalues EBANDS = -742.87345573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37286850 eV
energy without entropy = -101.39023849 energy(sigma->0) = -101.37865849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8690414E+01 (-0.3102668E+01)
number of electron 49.9999955 magnetization
augmentation part 2.1343743 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -2962.15315147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90110388
PAW double counting = 3158.50931891 -3096.90661868
entropy T*S EENTRO = 0.01788065
eigenvalues EBANDS = -637.35580586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68245407 eV
energy without entropy = -92.70033472 energy(sigma->0) = -92.68841429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8698442E+00 (-0.1720105E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0484324 magnetization
Broyden mixing:
rms(total) = 0.47953E+00 rms(broyden)= 0.47946E+00
rms(prec ) = 0.58315E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1137 1.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -2988.58457191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08715854
PAW double counting = 4877.36748658 -4815.89133286
entropy T*S EENTRO = 0.01564515
eigenvalues EBANDS = -612.11181390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81260990 eV
energy without entropy = -91.82825506 energy(sigma->0) = -91.81782495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759351E+00 (-0.5411442E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0669813 magnetization
Broyden mixing:
rms(total) = 0.16279E+00 rms(broyden)= 0.16278E+00
rms(prec ) = 0.22163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1950 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3004.20159983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39295902
PAW double counting = 5648.28183541 -5586.81876700
entropy T*S EENTRO = 0.01423432
eigenvalues EBANDS = -597.41015523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43667481 eV
energy without entropy = -91.45090913 energy(sigma->0) = -91.44141958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8129483E-01 (-0.1325019E-01)
number of electron 49.9999957 magnetization
augmentation part 2.0693550 magnetization
Broyden mixing:
rms(total) = 0.42225E-01 rms(broyden)= 0.42204E-01
rms(prec ) = 0.84943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
2.4325 1.0972 1.0972 1.6794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3019.92344430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39791195
PAW double counting = 5949.95650495 -5888.54629146
entropy T*S EENTRO = 0.01421404
eigenvalues EBANDS = -582.55909366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35537997 eV
energy without entropy = -91.36959401 energy(sigma->0) = -91.36011799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8112365E-02 (-0.4466883E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0586296 magnetization
Broyden mixing:
rms(total) = 0.30183E-01 rms(broyden)= 0.30170E-01
rms(prec ) = 0.52942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6446
2.4773 2.4773 0.9478 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3029.75178707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78427667
PAW double counting = 5962.00353660 -5900.60858329
entropy T*S EENTRO = 0.01458269
eigenvalues EBANDS = -573.09411171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34726761 eV
energy without entropy = -91.36185029 energy(sigma->0) = -91.35212850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4488339E-02 (-0.1256399E-02)
number of electron 49.9999957 magnetization
augmentation part 2.0658744 magnetization
Broyden mixing:
rms(total) = 0.13690E-01 rms(broyden)= 0.13681E-01
rms(prec ) = 0.29372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6575
2.8033 1.9388 1.9388 0.9473 1.1584 1.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3030.93903527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69346612
PAW double counting = 5884.23426563 -5822.79256434
entropy T*S EENTRO = 0.01451176
eigenvalues EBANDS = -571.86721835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35175595 eV
energy without entropy = -91.36626771 energy(sigma->0) = -91.35659320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3108598E-02 (-0.2810029E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0662721 magnetization
Broyden mixing:
rms(total) = 0.10836E-01 rms(broyden)= 0.10835E-01
rms(prec ) = 0.19018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7862
3.6387 2.5396 2.0474 1.1515 1.1515 0.9695 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3033.94918462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79228782
PAW double counting = 5900.17059764 -5838.72608138
entropy T*S EENTRO = 0.01448633
eigenvalues EBANDS = -568.96178883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35486454 eV
energy without entropy = -91.36935087 energy(sigma->0) = -91.35969332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3573470E-02 (-0.1584715E-03)
number of electron 49.9999957 magnetization
augmentation part 2.0637411 magnetization
Broyden mixing:
rms(total) = 0.43010E-02 rms(broyden)= 0.42975E-02
rms(prec ) = 0.86881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8617
4.3160 2.5238 2.1942 1.5453 0.9536 1.0393 1.1609 1.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3035.60896616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81041530
PAW double counting = 5900.88236582 -5839.43934992
entropy T*S EENTRO = 0.01453505
eigenvalues EBANDS = -567.32225660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35843801 eV
energy without entropy = -91.37297307 energy(sigma->0) = -91.36328303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3550268E-02 (-0.6960854E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0637669 magnetization
Broyden mixing:
rms(total) = 0.32273E-02 rms(broyden)= 0.32251E-02
rms(prec ) = 0.52997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9099
5.4724 2.6531 2.3082 1.5797 0.9217 1.0552 1.0552 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3036.14722459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81140374
PAW double counting = 5905.74516226 -5844.30261960
entropy T*S EENTRO = 0.01456315
eigenvalues EBANDS = -566.78809174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36198828 eV
energy without entropy = -91.37655143 energy(sigma->0) = -91.36684266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1025547E-02 (-0.1148939E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0632890 magnetization
Broyden mixing:
rms(total) = 0.30936E-02 rms(broyden)= 0.30932E-02
rms(prec ) = 0.45125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9576
5.9782 2.7388 2.1695 1.9417 0.9586 0.9586 1.1460 1.1460 1.2694 1.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3036.31616038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81595314
PAW double counting = 5907.12580046 -5845.68484633
entropy T*S EENTRO = 0.01455354
eigenvalues EBANDS = -566.62313276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36301383 eV
energy without entropy = -91.37756737 energy(sigma->0) = -91.36786501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1429196E-02 (-0.3919521E-04)
number of electron 49.9999957 magnetization
augmentation part 2.0642748 magnetization
Broyden mixing:
rms(total) = 0.23063E-02 rms(broyden)= 0.23036E-02
rms(prec ) = 0.31668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9944
6.8191 3.1653 2.5386 1.9838 1.1545 1.1545 1.1410 0.9552 0.9552 1.0353
1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3036.18820993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80329313
PAW double counting = 5900.69047162 -5839.24684487
entropy T*S EENTRO = 0.01452156
eigenvalues EBANDS = -566.74249304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36444303 eV
energy without entropy = -91.37896459 energy(sigma->0) = -91.36928355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.2856151E-03 (-0.6142831E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0641557 magnetization
Broyden mixing:
rms(total) = 0.13045E-02 rms(broyden)= 0.13042E-02
rms(prec ) = 0.17456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9551
6.9938 3.3095 2.5416 2.0964 1.0350 1.0350 1.4641 1.1474 1.1474 0.9385
0.9385 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3036.21672530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80444584
PAW double counting = 5902.64639072 -5841.20363046
entropy T*S EENTRO = 0.01453529
eigenvalues EBANDS = -566.71456324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36472864 eV
energy without entropy = -91.37926393 energy(sigma->0) = -91.36957374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2113262E-03 (-0.4796170E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0641905 magnetization
Broyden mixing:
rms(total) = 0.10369E-02 rms(broyden)= 0.10361E-02
rms(prec ) = 0.13236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0077
7.2568 3.9257 2.4591 2.4591 1.7677 1.1565 1.1565 1.0712 1.0712 0.9289
0.9289 0.9594 0.9594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3036.17754748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80238682
PAW double counting = 5901.74748401 -5840.30430574
entropy T*S EENTRO = 0.01454061
eigenvalues EBANDS = -566.75231669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36493997 eV
energy without entropy = -91.37948058 energy(sigma->0) = -91.36978684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1468969E-03 (-0.1574643E-05)
number of electron 49.9999957 magnetization
augmentation part 2.0640157 magnetization
Broyden mixing:
rms(total) = 0.43213E-03 rms(broyden)= 0.43194E-03
rms(prec ) = 0.58341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0246
7.5817 4.3712 2.7318 2.3947 1.9083 0.9963 0.9963 1.1732 1.1732 1.1081
1.1081 0.9290 0.9290 0.9429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3036.17928862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80303305
PAW double counting = 5902.53921314 -5841.09633022
entropy T*S EENTRO = 0.01454230
eigenvalues EBANDS = -566.75107502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36508686 eV
energy without entropy = -91.37962916 energy(sigma->0) = -91.36993430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3773160E-04 (-0.7549946E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0638931 magnetization
Broyden mixing:
rms(total) = 0.19462E-03 rms(broyden)= 0.19428E-03
rms(prec ) = 0.27675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0087
7.6679 4.5687 2.6218 2.6218 1.9251 0.9983 0.9983 1.3596 1.1875 1.1875
1.1296 1.1296 0.9168 0.9168 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3036.18902473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80384846
PAW double counting = 5902.78313172 -5841.34036310
entropy T*S EENTRO = 0.01453980
eigenvalues EBANDS = -566.74207525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36512460 eV
energy without entropy = -91.37966440 energy(sigma->0) = -91.36997120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.2071265E-04 (-0.4105946E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0639162 magnetization
Broyden mixing:
rms(total) = 0.21702E-03 rms(broyden)= 0.21689E-03
rms(prec ) = 0.27807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0282
7.8827 4.8710 2.7621 2.7621 2.0953 1.7858 0.9986 0.9986 1.1992 1.1992
1.1206 1.1206 0.9413 0.9413 0.9089 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3036.18103265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80342718
PAW double counting = 5902.48343415 -5841.04056981
entropy T*S EENTRO = 0.01453779
eigenvalues EBANDS = -566.74976046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36514531 eV
energy without entropy = -91.37968309 energy(sigma->0) = -91.36999124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5191750E-05 (-0.1011614E-06)
number of electron 49.9999957 magnetization
augmentation part 2.0639162 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.66966731
-Hartree energ DENC = -3036.18162639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80346800
PAW double counting = 5902.47103526 -5841.02817516
entropy T*S EENTRO = 0.01453828
eigenvalues EBANDS = -566.74920899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36515050 eV
energy without entropy = -91.37968878 energy(sigma->0) = -91.36999659
--------------------------------------------------------------------------------------------------------
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 -79.6998 2 -79.7172 3 -79.7251 4 -79.7332 5 -93.1392
6 -93.1475 7 -93.1558 8 -93.1553 9 -39.6802 10 -39.6558
11 -39.6875 12 -39.6410 13 -39.6933 14 -39.6916 15 -40.4111
16 -39.6907 17 -39.6705 18 -40.4133
E-fermi : -5.7140 XC(G=0): -2.6028 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.572 0.050 0.024 -0.003 -0.063 -0.030 0.004
-0.039 0.050 -10.248 0.012 -0.037 12.658 -0.016 0.049
-0.019 0.024 0.012 -10.254 0.064 -0.016 12.666 -0.086
0.002 -0.003 -0.037 0.064 -10.349 0.049 -0.086 12.795
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0.024 -0.030 -0.016 12.666 -0.086 0.022 -15.566 0.116
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.137 0.064 -0.009 0.055 0.026 -0.004
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0.137 0.126 2.261 -0.029 0.072 0.276 -0.018 0.050
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-0.004 -0.002 0.050 -0.087 0.417 0.014 -0.024 0.079
------------------------ 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 130.77966 1240.76236 -302.87447 -39.00516 -36.90410 -730.68588
Hartree 827.30172 1685.55067 523.32801 -34.22758 -23.62990 -472.16889
E(xc) -204.55824 -203.94726 -204.84135 0.05693 -0.07829 -0.65733
Local -1536.71193 -3483.01430 -810.84883 75.54444 57.37224 1177.47938
n-local 14.86127 13.90126 15.32872 -0.46676 0.20441 1.00615
augment 7.63412 6.97489 7.99065 0.00803 0.05273 0.78489
Kinetic 750.15032 729.40072 761.32279 -1.90495 2.96177 24.02477
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0100146 -2.8386052 -3.0614221 0.0049484 -0.0211439 -0.2169159
in kB -4.8225771 -4.5479489 -4.9049411 0.0079283 -0.0338763 -0.3475377
external PRESSURE = -4.7584891 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.183E+03 0.577E+02 0.359E+02 -.199E+03 -.654E+02 -.938E+00 0.159E+02 0.765E+01 0.933E-04 0.214E-03 0.221E-03
-.129E+03 -.444E+02 0.157E+03 0.134E+03 0.460E+02 -.174E+03 -.415E+01 -.160E+01 0.170E+02 0.200E-03 0.211E-03 -.464E-03
0.837E+02 0.566E+02 -.186E+03 -.812E+02 -.622E+02 0.205E+03 -.248E+01 0.554E+01 -.186E+02 -.743E-04 -.110E-03 0.682E-03
0.894E+02 -.158E+03 0.182E+02 -.102E+03 0.168E+03 -.265E+02 0.124E+02 -.977E+01 0.836E+01 -.553E-04 0.325E-03 0.395E-04
0.114E+03 0.138E+03 -.190E+02 -.117E+03 -.141E+03 0.189E+02 0.250E+01 0.243E+01 0.190E+00 -.786E-03 0.402E-03 0.911E-03
-.166E+03 0.809E+02 0.416E+02 0.169E+03 -.822E+02 -.415E+02 -.327E+01 0.128E+01 -.617E-01 0.609E-03 0.888E-03 -.388E-03
0.106E+03 -.916E+02 -.132E+03 -.107E+03 0.933E+02 0.134E+03 0.163E+01 -.167E+01 -.216E+01 0.144E-03 -.422E-03 0.795E-04
-.770E+02 -.154E+03 0.605E+02 0.785E+02 0.157E+03 -.612E+02 -.152E+01 -.304E+01 0.669E+00 0.323E-04 -.332E-03 -.105E-03
0.927E+01 0.407E+02 -.314E+02 -.924E+01 -.433E+02 0.334E+02 -.238E-01 0.255E+01 -.198E+01 -.567E-04 -.404E-04 0.781E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.289E+02 0.242E+01 0.103E+00 0.203E+01 -.739E-04 0.293E-05 0.306E-04
-.288E+02 0.254E+02 0.401E+02 0.300E+02 -.269E+02 -.427E+02 -.113E+01 0.144E+01 0.264E+01 0.527E-04 0.828E-05 -.817E-04
-.453E+02 0.937E+01 -.281E+02 0.474E+02 -.939E+01 0.304E+02 -.210E+01 0.198E-01 -.234E+01 0.639E-04 0.453E-04 0.392E-04
0.506E+02 -.169E+02 -.911E+01 -.537E+02 0.175E+02 0.885E+01 0.311E+01 -.671E+00 0.278E+00 -.936E-05 -.133E-04 0.532E-04
-.664E+01 -.234E+02 -.488E+02 0.788E+01 0.246E+02 0.515E+02 -.125E+01 -.115E+01 -.269E+01 0.828E-05 0.406E-05 0.449E-04
-.112E+00 -.130E+02 0.180E+02 0.253E+01 0.169E+02 -.201E+02 -.243E+01 -.383E+01 0.216E+01 0.135E-04 -.442E-04 0.300E-04
0.286E+01 -.317E+02 0.432E+02 -.363E+01 0.334E+02 -.459E+02 0.808E+00 -.164E+01 0.267E+01 0.200E-04 0.164E-04 -.337E-04
-.388E+02 -.331E+02 -.182E+02 0.410E+02 0.346E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.246E-04 0.141E-05 -.109E-05
0.223E+02 0.822E+01 -.183E+01 -.247E+02 -.121E+02 0.395E+01 0.244E+01 0.387E+01 -.214E+01 0.497E-04 0.103E-04 0.204E-04
-----------------------------------------------------------------------------------------------
-.384E+01 -.831E+01 -.119E+02 -.391E-13 -.888E-13 0.577E-13 0.382E+01 0.829E+01 0.119E+02 0.206E-03 0.117E-02 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72373 2.14034 4.94523 0.031509 -0.021066 -0.024291
5.70260 4.50547 4.06689 0.015884 0.014796 -0.008167
3.22855 3.50387 6.74507 -0.008349 -0.053955 -0.002657
3.74887 5.80110 5.41859 0.036403 0.029852 -0.021712
3.33313 2.14760 5.81707 -0.014082 0.030481 0.024130
6.06598 2.95189 4.45918 -0.007523 -0.006595 0.005347
3.00501 5.13183 6.72078 -0.012004 0.023968 0.004445
5.11953 5.97132 4.52475 -0.032210 -0.028806 0.035898
3.34261 0.97649 6.72751 -0.000055 0.002052 0.023768
2.19005 2.10354 4.86362 -0.012606 -0.002761 0.001717
6.58920 2.28474 3.24013 -0.012272 0.005723 0.011344
7.06262 2.94608 5.56864 -0.001778 0.007559 -0.014277
1.55663 5.44288 6.59484 -0.007692 -0.008790 0.018108
3.59022 5.67282 7.97740 -0.007957 0.002448 -0.011031
3.14970 9.16116 4.34014 -0.013588 -0.012364 -0.006120
4.75511 6.72391 3.29967 0.036200 -0.001934 -0.010018
6.15090 6.67405 5.34047 -0.001960 -0.001982 -0.016029
2.78642 8.58610 4.66060 0.012082 0.021375 -0.010454
-----------------------------------------------------------------------------------
total drift: -0.021200 -0.014434 0.022331
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3651504999 eV
energy without entropy= -91.3796887786 energy(sigma->0) = -91.36999659
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.972 0.005 4.214
4 1.235 2.975 0.005 4.216
5 0.673 0.956 0.306 1.934
6 0.671 0.955 0.307 1.933
7 0.673 0.957 0.307 1.937
8 0.672 0.955 0.306 1.933
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 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.753
User time (sec): 155.869
System time (sec): 0.884
Elapsed time (sec): 156.928
Maximum memory used (kb): 890204.
Average memory used (kb): N/A
Minor page faults: 161352
Major page faults: 0
Voluntary context switches: 3754