iterations/neb0_image08_iter188_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 05:15:41
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 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.590 0.458 0.413- 8 1.64 6 1.64
3 0.314 0.348 0.679- 5 1.65 7 1.65
4 0.377 0.568 0.538- 7 1.64 8 1.64
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.299 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.513 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.659- 5 1.48
10 0.218 0.221 0.478- 5 1.49
11 0.664 0.231 0.329- 6 1.48
12 0.708 0.291 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.49
14 0.363 0.568 0.794- 7 1.49
15 0.314 0.898 0.470- 18 0.75
16 0.471 0.662 0.323- 8 1.48
17 0.605 0.685 0.528- 8 1.49
18 0.272 0.838 0.453- 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)
0.471093910 0.227810150 0.493259370
0.589525260 0.457824580 0.412895340
0.313640900 0.348006770 0.679410120
0.377319860 0.568375380 0.538173970
0.329984240 0.220385950 0.576601810
0.612033240 0.299414890 0.450032730
0.300598880 0.512081040 0.671814780
0.512605280 0.597789620 0.449850960
0.331063670 0.097397990 0.659284530
0.218335930 0.221363840 0.477969170
0.663552340 0.231220930 0.328679300
0.708079730 0.290515650 0.563444960
0.157230690 0.550010080 0.661907040
0.363381170 0.567929280 0.794290190
0.314480310 0.897858550 0.469669390
0.470536480 0.661842360 0.323231910
0.604755700 0.684674750 0.527631810
0.271868660 0.838016050 0.452910430
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)
0.47109391 0.22781015 0.49325937
0.58952526 0.45782458 0.41289534
0.31364090 0.34800677 0.67941012
0.37731986 0.56837538 0.53817397
0.32998424 0.22038595 0.57660181
0.61203324 0.29941489 0.45003273
0.30059888 0.51208104 0.67181478
0.51260528 0.59778962 0.44985096
0.33106367 0.09739799 0.65928453
0.21833593 0.22136384 0.47796917
0.66355234 0.23122093 0.32867930
0.70807973 0.29051565 0.56344496
0.15723069 0.55001008 0.66190704
0.36338117 0.56792928 0.79429019
0.31448031 0.89785855 0.46966939
0.47053648 0.66184236 0.32323191
0.60475570 0.68467475 0.52763181
0.27186866 0.83801605 0.45291043
position of ions in cartesian coordinates (Angst):
4.71093910 2.27810150 4.93259370
5.89525260 4.57824580 4.12895340
3.13640900 3.48006770 6.79410120
3.77319860 5.68375380 5.38173970
3.29984240 2.20385950 5.76601810
6.12033240 2.99414890 4.50032730
3.00598880 5.12081040 6.71814780
5.12605280 5.97789620 4.49850960
3.31063670 0.97397990 6.59284530
2.18335930 2.21363840 4.77969170
6.63552340 2.31220930 3.28679300
7.08079730 2.90515650 5.63444960
1.57230690 5.50010080 6.61907040
3.63381170 5.67929280 7.94290190
3.14480310 8.97858550 4.69669390
4.70536480 6.61842360 3.23231910
6.04755700 6.84674750 5.27631810
2.71868660 8.38016050 4.52910430
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1349
Maximum index for augmentation-charges 4057 (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) : 0.3743761E+03 (-0.1428371E+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 = 1074.70435825
-Hartree energ DENC = -2865.37694230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09535019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00844602
eigenvalues EBANDS = -267.77993386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.37609628 eV
energy without entropy = 374.36765026 energy(sigma->0) = 374.37328094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3707863E+03 (-0.3585327E+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 = 1074.70435825
-Hartree energ DENC = -2865.37694230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09535019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00171995
eigenvalues EBANDS = -638.55955162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.58975246 eV
energy without entropy = 3.58803251 energy(sigma->0) = 3.58917914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002674E+03 (-0.9996353E+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 = 1074.70435825
-Hartree energ DENC = -2865.37694230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09535019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01443935
eigenvalues EBANDS = -738.83969269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67766922 eV
energy without entropy = -96.69210857 energy(sigma->0) = -96.68248234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4594369E+01 (-0.4582130E+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 = 1074.70435825
-Hartree energ DENC = -2865.37694230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09535019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01797835
eigenvalues EBANDS = -743.43760092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27203845 eV
energy without entropy = -101.29001680 energy(sigma->0) = -101.27803123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9019984E-01 (-0.9014467E-01)
number of electron 50.0000097 magnetization
augmentation part 2.7037201 magnetization
Broyden mixing:
rms(total) = 0.22766E+01 rms(broyden)= 0.22757E+01
rms(prec ) = 0.27795E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -2865.37694230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09535019
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01763187
eigenvalues EBANDS = -743.52745428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36223829 eV
energy without entropy = -101.37987016 energy(sigma->0) = -101.36811558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8698310E+01 (-0.3092737E+01)
number of electron 50.0000085 magnetization
augmentation part 2.1361207 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
1.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -2967.49867866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94611409
PAW double counting = 3165.76065829 -3104.16087755
entropy T*S EENTRO = 0.02040163
eigenvalues EBANDS = -638.07105581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66392855 eV
energy without entropy = -92.68433018 energy(sigma->0) = -92.67072910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8735875E+00 (-0.1730478E+00)
number of electron 50.0000084 magnetization
augmentation part 2.0494542 magnetization
Broyden mixing:
rms(total) = 0.47968E+00 rms(broyden)= 0.47961E+00
rms(prec ) = 0.58305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
1.1162 1.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -2994.19649761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14868102
PAW double counting = 4897.97590816 -4836.50876606
entropy T*S EENTRO = 0.01720519
eigenvalues EBANDS = -612.56638121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79034106 eV
energy without entropy = -91.80754626 energy(sigma->0) = -91.79607613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3755202E+00 (-0.5444916E-01)
number of electron 50.0000085 magnetization
augmentation part 2.0682045 magnetization
Broyden mixing:
rms(total) = 0.16170E+00 rms(broyden)= 0.16169E+00
rms(prec ) = 0.22014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1927 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3009.81021295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45553006
PAW double counting = 5675.37498798 -5613.92117684
entropy T*S EENTRO = 0.01496174
eigenvalues EBANDS = -597.86842025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41482082 eV
energy without entropy = -91.42978256 energy(sigma->0) = -91.41980806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8000729E-01 (-0.1311295E-01)
number of electron 50.0000084 magnetization
augmentation part 2.0707585 magnetization
Broyden mixing:
rms(total) = 0.41980E-01 rms(broyden)= 0.41960E-01
rms(prec ) = 0.84313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5763
2.4339 1.0999 1.0999 1.6714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3025.42087205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45333825
PAW double counting = 5975.67019610 -5914.26954963
entropy T*S EENTRO = 0.01483186
eigenvalues EBANDS = -583.12226749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33481352 eV
energy without entropy = -91.34964538 energy(sigma->0) = -91.33975748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8038047E-02 (-0.4425683E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0600984 magnetization
Broyden mixing:
rms(total) = 0.30120E-01 rms(broyden)= 0.30108E-01
rms(prec ) = 0.52496E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
2.5007 2.5007 0.9529 1.1672 1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3035.25534183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84324432
PAW double counting = 5990.65142527 -5929.26623630
entropy T*S EENTRO = 0.01525965
eigenvalues EBANDS = -573.65463604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32677548 eV
energy without entropy = -91.34203513 energy(sigma->0) = -91.33186203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4742220E-02 (-0.1305615E-02)
number of electron 50.0000084 magnetization
augmentation part 2.0673208 magnetization
Broyden mixing:
rms(total) = 0.14313E-01 rms(broyden)= 0.14305E-01
rms(prec ) = 0.29220E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
2.8207 1.9606 1.9606 0.9482 1.1602 1.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3036.45372785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74841725
PAW double counting = 5908.48760821 -5847.05506169
entropy T*S EENTRO = 0.01521429
eigenvalues EBANDS = -572.41347736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33151770 eV
energy without entropy = -91.34673199 energy(sigma->0) = -91.33658913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2999693E-02 (-0.2762671E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0674462 magnetization
Broyden mixing:
rms(total) = 0.10325E-01 rms(broyden)= 0.10324E-01
rms(prec ) = 0.18510E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7824
3.5968 2.4767 2.1440 1.1592 1.1592 0.9522 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3039.40811164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85235043
PAW double counting = 5930.01202515 -5868.57809927
entropy T*S EENTRO = 0.01521490
eigenvalues EBANDS = -569.56740640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33451739 eV
energy without entropy = -91.34973229 energy(sigma->0) = -91.33958902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3427638E-02 (-0.1610395E-03)
number of electron 50.0000084 magnetization
augmentation part 2.0650182 magnetization
Broyden mixing:
rms(total) = 0.44804E-02 rms(broyden)= 0.44769E-02
rms(prec ) = 0.88583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8211
3.9762 2.3387 2.3387 1.4873 0.9470 1.1182 1.1814 1.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.06413275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87101453
PAW double counting = 5929.45511343 -5868.02216199
entropy T*S EENTRO = 0.01527501
eigenvalues EBANDS = -567.93256269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33794503 eV
energy without entropy = -91.35322004 energy(sigma->0) = -91.34303670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.3634134E-02 (-0.9695058E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0658812 magnetization
Broyden mixing:
rms(total) = 0.40538E-02 rms(broyden)= 0.40513E-02
rms(prec ) = 0.61959E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
5.3384 2.6365 2.3176 1.5803 1.0984 1.0984 0.9154 1.0072 1.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.46428810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86296746
PAW double counting = 5931.04111728 -5869.60735014
entropy T*S EENTRO = 0.01529593
eigenvalues EBANDS = -567.52883104
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34157916 eV
energy without entropy = -91.35687509 energy(sigma->0) = -91.34667780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8001604E-03 (-0.2145398E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0649685 magnetization
Broyden mixing:
rms(total) = 0.32227E-02 rms(broyden)= 0.32219E-02
rms(prec ) = 0.47390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8603
5.7349 2.7173 2.1493 1.9212 1.1396 1.1396 0.9443 0.9443 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.70613573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87175891
PAW double counting = 5934.52332926 -5873.09222609
entropy T*S EENTRO = 0.01530244
eigenvalues EBANDS = -567.29391756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34237932 eV
energy without entropy = -91.35768177 energy(sigma->0) = -91.34748014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.8940550E-03 (-0.2094377E-04)
number of electron 50.0000084 magnetization
augmentation part 2.0652521 magnetization
Broyden mixing:
rms(total) = 0.12105E-02 rms(broyden)= 0.12080E-02
rms(prec ) = 0.23481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9776
6.7416 3.1237 2.5282 1.9626 1.1637 1.1637 1.1711 0.9578 0.9578 0.9919
0.9919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.64867901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86435172
PAW double counting = 5930.92015589 -5869.48737706
entropy T*S EENTRO = 0.01528469
eigenvalues EBANDS = -567.34651905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34327338 eV
energy without entropy = -91.35855807 energy(sigma->0) = -91.34836827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8274465E-03 (-0.8068412E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0653925 magnetization
Broyden mixing:
rms(total) = 0.12781E-02 rms(broyden)= 0.12780E-02
rms(prec ) = 0.17300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9890
7.0043 3.4203 2.5388 2.1066 1.7393 1.1504 1.1504 0.9547 0.9547 0.9154
0.9665 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.64327688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86283677
PAW double counting = 5931.21926499 -5869.78627786
entropy T*S EENTRO = 0.01527998
eigenvalues EBANDS = -567.35143727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34410082 eV
energy without entropy = -91.35938080 energy(sigma->0) = -91.34919415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2753361E-03 (-0.3029260E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0655444 magnetization
Broyden mixing:
rms(total) = 0.94498E-03 rms(broyden)= 0.94478E-03
rms(prec ) = 0.12113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0683
7.3027 4.1805 2.5788 2.5788 1.7915 1.0083 1.0083 1.1788 1.1788 1.1083
1.1083 0.9325 0.9325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.58652028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85978702
PAW double counting = 5929.58388363 -5868.15020422
entropy T*S EENTRO = 0.01528235
eigenvalues EBANDS = -567.40611411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34437616 eV
energy without entropy = -91.35965851 energy(sigma->0) = -91.34947028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1182494E-03 (-0.2793492E-05)
number of electron 50.0000084 magnetization
augmentation part 2.0652906 magnetization
Broyden mixing:
rms(total) = 0.48155E-03 rms(broyden)= 0.48072E-03
rms(prec ) = 0.63287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0442
7.6074 4.4654 2.6610 2.4850 1.8332 1.0186 1.0186 1.1800 1.1800 1.3445
1.0775 0.9636 0.8918 0.8918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.60008799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86076239
PAW double counting = 5930.33070502 -5868.89770713
entropy T*S EENTRO = 0.01528744
eigenvalues EBANDS = -567.39296359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34449441 eV
energy without entropy = -91.35978185 energy(sigma->0) = -91.34959022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1996318E-04 (-0.3662686E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0652809 magnetization
Broyden mixing:
rms(total) = 0.34049E-03 rms(broyden)= 0.34045E-03
rms(prec ) = 0.43598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0164
7.7459 4.6049 2.6181 2.6181 1.9147 1.4616 1.0592 1.0592 1.1425 1.1425
1.0492 1.0492 0.9370 0.9370 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.60490673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86117656
PAW double counting = 5930.61522111 -5869.18220525
entropy T*S EENTRO = 0.01528478
eigenvalues EBANDS = -567.38859428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34451437 eV
energy without entropy = -91.35979915 energy(sigma->0) = -91.34960930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1377754E-04 (-0.3083882E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0652799 magnetization
Broyden mixing:
rms(total) = 0.12201E-03 rms(broyden)= 0.12167E-03
rms(prec ) = 0.16490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0201
7.8924 4.7832 2.8768 2.5316 1.7612 1.7612 1.0587 1.0587 1.3024 1.3024
1.1672 1.1672 0.9394 0.9394 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.60501996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86129182
PAW double counting = 5930.64131443 -5869.20831792
entropy T*S EENTRO = 0.01528411
eigenvalues EBANDS = -567.38859008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34452815 eV
energy without entropy = -91.35981226 energy(sigma->0) = -91.34962285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7263921E-05 (-0.1030902E-06)
number of electron 50.0000084 magnetization
augmentation part 2.0652799 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.70435825
-Hartree energ DENC = -3041.60318952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86115863
PAW double counting = 5930.50700528 -5869.07401428
entropy T*S EENTRO = 0.01528409
eigenvalues EBANDS = -567.39028905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34453541 eV
energy without entropy = -91.35981950 energy(sigma->0) = -91.34963011
--------------------------------------------------------------------------------------------------------
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 -79.7305 2 -79.7102 3 -79.7010 4 -79.7750 5 -93.1454
6 -93.1426 7 -93.1647 8 -93.1462 9 -39.7111 10 -39.6601
11 -39.6784 12 -39.6347 13 -39.7012 14 -39.7089 15 -40.4395
16 -39.6842 17 -39.6865 18 -40.4415
E-fermi : -5.7140 XC(G=0): -2.6019 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3436 2.00000
2 -23.8137 2.00000
3 -23.8045 2.00000
4 -23.2603 2.00000
5 -14.3232 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
13.689 -16.773 -0.031 -0.020 -0.000 0.039 0.025 0.000
-16.773 20.582 0.040 0.025 0.000 -0.050 -0.031 -0.000
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-0.020 0.025 0.011 -10.255 0.062 -0.015 12.669 -0.082
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0.000 -0.000 0.051 -0.082 12.813 -0.068 0.111 -15.764
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.109 0.067 0.000 0.044 0.027 0.000
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0.000 0.000 0.076 -0.120 2.493 0.052 -0.084 0.429
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0.000 0.000 0.052 -0.084 0.429 0.015 -0.024 0.082
------------------------ 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 236.66059 1165.07027 -327.02855 -19.39626 -44.07368 -731.40358
Hartree 909.01161 1629.09364 503.49474 -23.70302 -33.60615 -475.30824
E(xc) -204.54151 -204.07762 -204.93065 0.10784 0.00017 -0.60921
Local -1721.50527 -3353.09103 -767.54035 47.16755 77.68297 1183.36951
n-local 14.58094 14.31161 15.39253 -0.71184 0.08812 0.79768
augment 7.58173 7.03713 7.99257 -0.02327 0.00662 0.76948
Kinetic 747.76371 731.80863 762.25497 -3.56855 -0.11870 22.35303
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9151352 -2.3143100 -2.8316895 -0.1275416 -0.0206507 -0.0313169
in kB -4.6705635 -3.7079350 -4.5368687 -0.2043443 -0.0330861 -0.0501753
external PRESSURE = -4.3051224 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.177E+03 0.631E+02 0.293E+02 -.190E+03 -.711E+02 0.793E-01 0.127E+02 0.798E+01 0.385E-04 -.320E-03 0.254E-04
-.159E+03 -.517E+02 0.140E+03 0.169E+03 0.550E+02 -.155E+03 -.106E+02 -.332E+01 0.148E+02 0.106E-03 0.160E-03 -.248E-03
0.947E+02 0.642E+02 -.195E+03 -.952E+02 -.713E+02 0.216E+03 0.450E+00 0.715E+01 -.213E+02 -.123E-03 -.368E-04 0.418E-03
0.894E+02 -.147E+03 0.248E+02 -.101E+03 0.152E+03 -.340E+02 0.116E+02 -.545E+01 0.919E+01 -.709E-04 0.250E-03 0.661E-04
0.113E+03 0.142E+03 -.698E+01 -.115E+03 -.144E+03 0.678E+01 0.257E+01 0.234E+01 0.185E+00 -.137E-03 0.705E-04 0.316E-03
-.163E+03 0.895E+02 0.371E+02 0.166E+03 -.910E+02 -.370E+02 -.320E+01 0.150E+01 -.120E+00 0.740E-04 0.198E-03 -.932E-04
0.102E+03 -.985E+02 -.132E+03 -.103E+03 0.100E+03 0.134E+03 0.148E+01 -.181E+01 -.230E+01 0.125E-03 -.887E-04 0.736E-05
-.646E+02 -.159E+03 0.651E+02 0.658E+02 0.162E+03 -.661E+02 -.124E+01 -.313E+01 0.101E+01 -.114E-03 -.913E-04 0.448E-04
0.931E+01 0.424E+02 -.282E+02 -.930E+01 -.451E+02 0.300E+02 -.275E-01 0.267E+01 -.181E+01 -.149E-04 -.533E-04 0.426E-04
0.443E+02 0.149E+02 0.292E+02 -.466E+02 -.149E+02 -.313E+02 0.237E+01 -.158E-01 0.210E+01 -.268E-04 -.956E-05 0.113E-04
-.283E+02 0.266E+02 0.397E+02 0.294E+02 -.281E+02 -.423E+02 -.112E+01 0.147E+01 0.264E+01 0.136E-04 -.288E-04 -.592E-04
-.437E+02 0.121E+02 -.295E+02 0.458E+02 -.123E+02 0.319E+02 -.204E+01 0.188E+00 -.240E+01 0.320E-04 0.138E-04 0.452E-04
0.496E+02 -.192E+02 -.986E+01 -.527E+02 0.200E+02 0.961E+01 0.308E+01 -.814E+00 0.205E+00 -.603E-05 0.132E-05 0.504E-04
-.809E+01 -.244E+02 -.484E+02 0.947E+01 0.256E+02 0.511E+02 -.134E+01 -.120E+01 -.264E+01 0.132E-04 0.264E-04 0.403E-04
-.199E+01 -.167E+02 0.192E+01 0.477E+01 0.206E+02 -.828E+00 -.283E+01 -.397E+01 -.111E+01 0.410E-04 -.868E-05 0.264E-04
0.547E+01 -.299E+02 0.451E+02 -.641E+01 0.314E+02 -.480E+02 0.924E+00 -.140E+01 0.277E+01 0.970E-05 0.338E-04 -.336E-04
-.350E+02 -.371E+02 -.168E+02 0.371E+02 0.390E+02 0.185E+02 -.197E+01 -.186E+01 -.165E+01 -.375E-04 0.240E-04 0.106E-04
0.244E+02 0.597E+01 0.122E+02 -.272E+02 -.988E+01 -.133E+02 0.284E+01 0.399E+01 0.112E+01 0.625E-04 0.148E-04 0.301E-04
-----------------------------------------------------------------------------------------------
-.104E+01 -.905E+01 -.859E+01 -.355E-14 0.124E-13 -.675E-13 0.106E+01 0.906E+01 0.859E+01 -.154E-04 0.156E-03 0.700E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71094 2.27810 4.93259 -0.019383 -0.032158 -0.012609
5.89525 4.57825 4.12895 0.009260 -0.053635 -0.008353
3.13641 3.48007 6.79410 0.018731 0.045959 -0.025920
3.77320 5.68375 5.38174 -0.034527 0.056749 -0.005781
3.29984 2.20386 5.76602 0.006880 0.000066 -0.015131
6.12033 2.99415 4.50033 0.051003 0.006207 -0.010161
3.00599 5.12081 6.71815 -0.013126 -0.015350 0.048153
5.12605 5.97790 4.49851 -0.029005 0.011652 0.011074
3.31064 0.97398 6.59285 -0.017981 -0.046074 0.026303
2.18336 2.21364 4.77969 0.003704 -0.022316 0.003713
6.63552 2.31221 3.28679 -0.015792 -0.010053 -0.002650
7.08080 2.90516 5.63445 0.011482 -0.018817 0.022346
1.57231 5.50010 6.61907 -0.005569 0.004450 -0.036847
3.63381 5.67929 7.94290 0.030113 0.004447 0.032460
3.14480 8.97859 4.69669 -0.052906 -0.053350 -0.019580
4.70536 6.61842 3.23232 -0.019713 0.031079 -0.069395
6.04756 6.84675 5.27632 0.035790 0.021198 0.048368
2.71869 8.38016 4.52910 0.041040 0.069945 0.014008
-----------------------------------------------------------------------------------
total drift: 0.024991 0.017019 0.001369
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3445354135 eV
energy without entropy= -91.3598195045 energy(sigma->0) = -91.34963011
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.235 2.977 0.005 4.217
3 1.239 2.966 0.005 4.211
4 1.234 2.980 0.005 4.218
5 0.672 0.957 0.307 1.936
6 0.671 0.957 0.309 1.937
7 0.673 0.958 0.306 1.937
8 0.673 0.959 0.310 1.941
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 0.154
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.835
User time (sec): 159.111
System time (sec): 0.724
Elapsed time (sec): 159.989
Maximum memory used (kb): 891144.
Average memory used (kb): N/A
Minor page faults: 127139
Major page faults: 0
Voluntary context switches: 2045