iterations/neb0_image05_iter194_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 05:32:38
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 0.473 0.240 0.488- 6 1.65 5 1.65
2 0.552 0.497 0.492- 8 1.64 6 1.64
3 0.286 0.363 0.643- 5 1.63 7 1.64
4 0.200 0.594 0.523- 18 0.98 7 1.67
5 0.327 0.226 0.564- 10 1.49 9 1.49 3 1.63 1 1.65
6 0.601 0.342 0.466- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.248 0.522 0.665- 13 1.48 14 1.50 3 1.64 4 1.67
8 0.559 0.652 0.440- 15 1.50 17 1.50 16 1.50 2 1.64
9 0.339 0.115 0.663- 5 1.49
10 0.225 0.197 0.460- 5 1.49
11 0.645 0.332 0.324- 6 1.49
12 0.709 0.311 0.564- 6 1.49
13 0.134 0.522 0.759- 7 1.48
14 0.369 0.596 0.715- 7 1.50
15 0.467 0.729 0.531- 8 1.50
16 0.514 0.667 0.298- 8 1.50
17 0.699 0.705 0.449- 8 1.50
18 0.263 0.661 0.488- 4 0.98
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)
0.472991090 0.240200280 0.487591960
0.552453250 0.497047040 0.492458780
0.285896790 0.363146600 0.642691230
0.200126550 0.593775760 0.522685800
0.327051070 0.226466740 0.563542460
0.600646180 0.342448920 0.466018670
0.248486980 0.521507150 0.665028470
0.558676300 0.652484950 0.440307340
0.339060080 0.115461120 0.662513610
0.224719370 0.197042320 0.459927280
0.645356280 0.332366280 0.324233230
0.708778120 0.311189380 0.564373860
0.133874960 0.522104500 0.758931150
0.369048710 0.595709620 0.714960390
0.466840510 0.728612030 0.530539700
0.514439610 0.667332910 0.297570310
0.698849600 0.705023910 0.449347090
0.262790550 0.660598470 0.488336840
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)
0.47299109 0.24020028 0.48759196
0.55245325 0.49704704 0.49245878
0.28589679 0.36314660 0.64269123
0.20012655 0.59377576 0.52268580
0.32705107 0.22646674 0.56354246
0.60064618 0.34244892 0.46601867
0.24848698 0.52150715 0.66502847
0.55867630 0.65248495 0.44030734
0.33906008 0.11546112 0.66251361
0.22471937 0.19704232 0.45992728
0.64535628 0.33236628 0.32423323
0.70877812 0.31118938 0.56437386
0.13387496 0.52210450 0.75893115
0.36904871 0.59570962 0.71496039
0.46684051 0.72861203 0.53053970
0.51443961 0.66733291 0.29757031
0.69884960 0.70502391 0.44934709
0.26279055 0.66059847 0.48833684
position of ions in cartesian coordinates (Angst):
4.72991090 2.40200280 4.87591960
5.52453250 4.97047040 4.92458780
2.85896790 3.63146600 6.42691230
2.00126550 5.93775760 5.22685800
3.27051070 2.26466740 5.63542460
6.00646180 3.42448920 4.66018670
2.48486980 5.21507150 6.65028470
5.58676300 6.52484950 4.40307340
3.39060080 1.15461120 6.62513610
2.24719370 1.97042320 4.59927280
6.45356280 3.32366280 3.24233230
7.08778120 3.11189380 5.64373860
1.33874960 5.22104500 7.58931150
3.69048710 5.95709620 7.14960390
4.66840510 7.28612030 5.30539700
5.14439610 6.67332910 2.97570310
6.98849600 7.05023910 4.49347090
2.62790550 6.60598470 4.88336840
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3682399E+03 (-0.1429533E+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 = 958.73413983
-Hartree energ DENC = -2754.21665288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94942730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00797273
eigenvalues EBANDS = -268.94386883
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.23989067 eV
energy without entropy = 368.24786340 energy(sigma->0) = 368.24254825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.3650318E+03 (-0.3522048E+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 = 958.73413983
-Hartree energ DENC = -2754.21665288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94942730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00536794
eigenvalues EBANDS = -633.98899277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20810740 eV
energy without entropy = 3.20273946 energy(sigma->0) = 3.20631809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9864986E+02 (-0.9832106E+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 = 958.73413983
-Hartree energ DENC = -2754.21665288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94942730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773685
eigenvalues EBANDS = -732.65121697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44174789 eV
energy without entropy = -95.45948474 energy(sigma->0) = -95.44766017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4532227E+01 (-0.4521209E+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 = 958.73413983
-Hartree energ DENC = -2754.21665288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94942730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02349496
eigenvalues EBANDS = -737.18920196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.97397477 eV
energy without entropy = -99.99746972 energy(sigma->0) = -99.98180642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9260077E-01 (-0.9255129E-01)
number of electron 49.9999964 magnetization
augmentation part 2.6656704 magnetization
Broyden mixing:
rms(total) = 0.22101E+01 rms(broyden)= 0.22090E+01
rms(prec ) = 0.27177E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2754.21665288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.94942730
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02317455
eigenvalues EBANDS = -737.28148233
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.06657554 eV
energy without entropy = -100.08975009 energy(sigma->0) = -100.07430039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8509519E+01 (-0.3080112E+01)
number of electron 49.9999970 magnetization
augmentation part 2.1059048 magnetization
Broyden mixing:
rms(total) = 0.11630E+01 rms(broyden)= 0.11626E+01
rms(prec ) = 0.12946E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2856.28535717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64761720
PAW double counting = 3091.96592572 -3030.35912634
entropy T*S EENTRO = 0.02324029
eigenvalues EBANDS = -631.91864703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55705630 eV
energy without entropy = -91.58029659 energy(sigma->0) = -91.56480306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7798826E+00 (-0.1837186E+00)
number of electron 49.9999971 magnetization
augmentation part 2.0177174 magnetization
Broyden mixing:
rms(total) = 0.48177E+00 rms(broyden)= 0.48170E+00
rms(prec ) = 0.58726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
1.1433 1.3695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2882.13475683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69522406
PAW double counting = 4696.50462950 -4635.00377470
entropy T*S EENTRO = 0.02189030
eigenvalues EBANDS = -607.22967701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77717366 eV
energy without entropy = -90.79906396 energy(sigma->0) = -90.78447042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3702914E+00 (-0.5235030E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0411885 magnetization
Broyden mixing:
rms(total) = 0.17076E+00 rms(broyden)= 0.17074E+00
rms(prec ) = 0.23200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2114 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2896.83535548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89011821
PAW double counting = 5388.61756834 -5327.11629925
entropy T*S EENTRO = 0.01931171
eigenvalues EBANDS = -593.35151686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40688230 eV
energy without entropy = -90.42619401 energy(sigma->0) = -90.41331954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8824344E-01 (-0.1406641E-01)
number of electron 49.9999971 magnetization
augmentation part 2.0439563 magnetization
Broyden mixing:
rms(total) = 0.43507E-01 rms(broyden)= 0.43482E-01
rms(prec ) = 0.86536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
2.3524 1.1075 1.1075 1.4579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2913.10818945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92514110
PAW double counting = 5702.25385514 -5640.81172265
entropy T*S EENTRO = 0.01885663
eigenvalues EBANDS = -577.96587065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31863886 eV
energy without entropy = -90.33749549 energy(sigma->0) = -90.32492440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.7237689E-02 (-0.4237036E-02)
number of electron 49.9999971 magnetization
augmentation part 2.0334143 magnetization
Broyden mixing:
rms(total) = 0.30988E-01 rms(broyden)= 0.30975E-01
rms(prec ) = 0.54594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5344
2.2583 2.2583 0.9177 1.1189 1.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2921.61991051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27040046
PAW double counting = 5731.30271145 -5669.87227938
entropy T*S EENTRO = 0.01947423
eigenvalues EBANDS = -569.78108845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31140117 eV
energy without entropy = -90.33087540 energy(sigma->0) = -90.31789258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3244838E-02 (-0.7217761E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0355377 magnetization
Broyden mixing:
rms(total) = 0.15398E-01 rms(broyden)= 0.15395E-01
rms(prec ) = 0.34708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5244
2.6467 1.9800 1.0700 1.0700 1.1899 1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2923.08698787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24354107
PAW double counting = 5684.16854063 -5622.70706355
entropy T*S EENTRO = 0.01990285
eigenvalues EBANDS = -568.32187016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31464601 eV
energy without entropy = -90.33454886 energy(sigma->0) = -90.32128029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2405542E-02 (-0.5177174E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0385313 magnetization
Broyden mixing:
rms(total) = 0.10535E-01 rms(broyden)= 0.10527E-01
rms(prec ) = 0.23063E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5434
2.6472 2.6472 0.9680 1.1473 1.1473 1.1234 1.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2925.52010460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31625240
PAW double counting = 5683.22294054 -5621.75155034
entropy T*S EENTRO = 0.01990955
eigenvalues EBANDS = -565.97379014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31705155 eV
energy without entropy = -90.33696110 energy(sigma->0) = -90.32368807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3294188E-02 (-0.1159260E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0392345 magnetization
Broyden mixing:
rms(total) = 0.87223E-02 rms(broyden)= 0.87218E-02
rms(prec ) = 0.15673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6918
3.5659 2.5403 2.0398 0.9247 1.0892 1.0892 1.1428 1.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2926.70080492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29863457
PAW double counting = 5657.28148252 -5595.80137140
entropy T*S EENTRO = 0.02021650
eigenvalues EBANDS = -564.78779403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32034574 eV
energy without entropy = -90.34056224 energy(sigma->0) = -90.32708457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3034952E-02 (-0.1529647E-03)
number of electron 49.9999971 magnetization
augmentation part 2.0376480 magnetization
Broyden mixing:
rms(total) = 0.49688E-02 rms(broyden)= 0.49652E-02
rms(prec ) = 0.85965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8224
4.9346 2.6859 2.2346 0.9353 1.1051 1.1637 1.1637 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2928.22584885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33492783
PAW double counting = 5671.46139221 -5609.98327480
entropy T*S EENTRO = 0.02056471
eigenvalues EBANDS = -563.30043282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32338069 eV
energy without entropy = -90.34394540 energy(sigma->0) = -90.33023560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2836307E-02 (-0.6246172E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0363140 magnetization
Broyden mixing:
rms(total) = 0.38651E-02 rms(broyden)= 0.38626E-02
rms(prec ) = 0.56659E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7897
5.3134 2.6982 2.2606 1.4703 1.1161 1.1161 1.0892 1.0892 0.9068 0.8375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2928.72578022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34437460
PAW double counting = 5674.50492820 -5613.02980540
entropy T*S EENTRO = 0.02053361
eigenvalues EBANDS = -562.80975881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32621700 eV
energy without entropy = -90.34675061 energy(sigma->0) = -90.33306154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1362036E-02 (-0.4395827E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0375656 magnetization
Broyden mixing:
rms(total) = 0.30755E-02 rms(broyden)= 0.30733E-02
rms(prec ) = 0.43730E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8715
6.1163 2.9642 2.5360 1.6826 0.9036 1.0424 1.0424 1.1217 1.1217 1.0278
1.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2928.69958141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33449952
PAW double counting = 5670.71277578 -5609.23392084
entropy T*S EENTRO = 0.02051957
eigenvalues EBANDS = -562.83116267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32757904 eV
energy without entropy = -90.34809860 energy(sigma->0) = -90.33441889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7252746E-03 (-0.1767645E-04)
number of electron 49.9999971 magnetization
augmentation part 2.0378697 magnetization
Broyden mixing:
rms(total) = 0.15832E-02 rms(broyden)= 0.15820E-02
rms(prec ) = 0.22003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
6.5285 3.0616 2.5217 2.0450 1.0374 1.0374 1.1105 1.1105 1.0153 0.9119
0.8674 0.8674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2928.74817739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33359481
PAW double counting = 5672.39481091 -5610.91572934
entropy T*S EENTRO = 0.02061957
eigenvalues EBANDS = -562.78271390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32830431 eV
energy without entropy = -90.34892388 energy(sigma->0) = -90.33517750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2408032E-03 (-0.6998458E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0378483 magnetization
Broyden mixing:
rms(total) = 0.14994E-02 rms(broyden)= 0.14989E-02
rms(prec ) = 0.19404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9096
7.0834 3.5693 2.5592 2.2266 1.3876 1.1242 1.1242 1.0769 1.0769 0.9102
0.8706 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2928.69909423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33005334
PAW double counting = 5671.39388649 -5609.91434343
entropy T*S EENTRO = 0.02060376
eigenvalues EBANDS = -562.82894207
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32854511 eV
energy without entropy = -90.34914888 energy(sigma->0) = -90.33541303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.1845935E-03 (-0.2997392E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0375691 magnetization
Broyden mixing:
rms(total) = 0.65684E-03 rms(broyden)= 0.65626E-03
rms(prec ) = 0.89612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9133
7.3094 3.9073 2.7159 2.3913 1.6155 0.9282 1.0153 1.0153 1.0549 1.0549
0.9834 0.9834 0.9055 0.9055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2928.70849432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33089054
PAW double counting = 5672.47049028 -5610.99153128
entropy T*S EENTRO = 0.02056172
eigenvalues EBANDS = -562.81993767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32872971 eV
energy without entropy = -90.34929143 energy(sigma->0) = -90.33558362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8242462E-04 (-0.1233292E-05)
number of electron 49.9999971 magnetization
augmentation part 2.0375065 magnetization
Broyden mixing:
rms(total) = 0.39100E-03 rms(broyden)= 0.39086E-03
rms(prec ) = 0.51439E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9446
7.5857 4.3595 2.7653 2.4838 1.7553 1.1204 1.1204 0.9043 0.9043 1.1486
1.1486 1.1190 1.0193 0.9427 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2928.69713366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33076203
PAW double counting = 5672.47738363 -5610.99857275
entropy T*S EENTRO = 0.02055610
eigenvalues EBANDS = -562.83109850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32881213 eV
energy without entropy = -90.34936823 energy(sigma->0) = -90.33566417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2890894E-04 (-0.8547638E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0374807 magnetization
Broyden mixing:
rms(total) = 0.38017E-03 rms(broyden)= 0.37995E-03
rms(prec ) = 0.48892E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8813
7.6948 4.3872 2.6759 2.4406 1.8078 0.9278 0.9278 1.1148 1.1148 1.2573
1.0959 1.0959 0.9450 0.9450 0.8346 0.8346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2928.69472574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33090221
PAW double counting = 5672.53526826 -5611.05671068
entropy T*S EENTRO = 0.02056157
eigenvalues EBANDS = -562.83342768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32884104 eV
energy without entropy = -90.34940261 energy(sigma->0) = -90.33569490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4923810E-05 (-0.1368189E-06)
number of electron 49.9999971 magnetization
augmentation part 2.0374807 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 958.73413983
-Hartree energ DENC = -2928.69678833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33102731
PAW double counting = 5672.59877235 -5611.12030421
entropy T*S EENTRO = 0.02056659
eigenvalues EBANDS = -562.83141071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32884596 eV
energy without entropy = -90.34941256 energy(sigma->0) = -90.33570149
--------------------------------------------------------------------------------------------------------
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 -79.6724 2 -79.8157 3 -79.6032 4 -79.4745 5 -93.1038
6 -93.2083 7 -92.9135 8 -92.9485 9 -39.6361 10 -39.6478
11 -39.7195 12 -39.7258 13 -39.5088 14 -39.4869 15 -40.0317
16 -39.8384 17 -39.8032 18 -43.7214
E-fermi : -5.7466 XC(G=0): -2.6317 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1867 2.00000
2 -23.9422 2.00000
3 -23.6623 2.00000
4 -23.3138 2.00000
5 -14.0672 2.00000
6 -13.4749 2.00000
7 -12.4599 2.00000
8 -11.4419 2.00000
9 -10.6100 2.00000
10 -9.7661 2.00000
11 -9.6826 2.00000
12 -9.2666 2.00000
13 -8.8481 2.00000
14 -8.8308 2.00000
15 -8.4689 2.00000
16 -7.9885 2.00000
17 -7.9190 2.00000
18 -7.7467 2.00000
19 -7.1713 2.00000
20 -6.9431 2.00000
21 -6.6642 2.00000
22 -6.5901 2.00000
23 -6.3676 2.00010
24 -6.0889 2.03610
25 -5.9004 1.96323
26 -0.1143 0.00000
27 0.0793 0.00000
28 0.3819 0.00000
29 0.6313 0.00000
30 0.7564 0.00000
31 1.3373 0.00000
32 1.3629 0.00000
33 1.5238 0.00000
34 1.5307 0.00000
35 1.7976 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1872 2.00000
2 -23.9426 2.00000
3 -23.6629 2.00000
4 -23.3143 2.00000
5 -14.0674 2.00000
6 -13.4752 2.00000
7 -12.4605 2.00000
8 -11.4418 2.00000
9 -10.6106 2.00000
10 -9.7658 2.00000
11 -9.6818 2.00000
12 -9.2681 2.00000
13 -8.8489 2.00000
14 -8.8331 2.00000
15 -8.4692 2.00000
16 -7.9902 2.00000
17 -7.9175 2.00000
18 -7.7452 2.00000
19 -7.1731 2.00000
20 -6.9452 2.00000
21 -6.6678 2.00000
22 -6.5897 2.00000
23 -6.3688 2.00010
24 -6.0884 2.03633
25 -5.9037 1.97256
26 -0.0430 0.00000
27 0.3001 0.00000
28 0.3815 0.00000
29 0.5792 0.00000
30 0.8274 0.00000
31 0.9453 0.00000
32 1.2396 0.00000
33 1.4076 0.00000
34 1.5325 0.00000
35 1.6756 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1872 2.00000
2 -23.9427 2.00000
3 -23.6628 2.00000
4 -23.3142 2.00000
5 -14.0668 2.00000
6 -13.4754 2.00000
7 -12.4619 2.00000
8 -11.4426 2.00000
9 -10.6056 2.00000
10 -9.7648 2.00000
11 -9.6902 2.00000
12 -9.2664 2.00000
13 -8.8451 2.00000
14 -8.8313 2.00000
15 -8.4722 2.00000
16 -7.9970 2.00000
17 -7.9134 2.00000
18 -7.7484 2.00000
19 -7.1712 2.00000
20 -6.9402 2.00000
21 -6.6682 2.00000
22 -6.5890 2.00000
23 -6.3695 2.00010
24 -6.0885 2.03626
25 -5.8977 1.95545
26 -0.0652 0.00000
27 0.1311 0.00000
28 0.5479 0.00000
29 0.5967 0.00000
30 0.6367 0.00000
31 1.0306 0.00000
32 1.3453 0.00000
33 1.3990 0.00000
34 1.5138 0.00000
35 1.7368 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1872 2.00000
2 -23.9427 2.00000
3 -23.6630 2.00000
4 -23.3141 2.00000
5 -14.0674 2.00000
6 -13.4751 2.00000
7 -12.4603 2.00000
8 -11.4424 2.00000
9 -10.6102 2.00000
10 -9.7667 2.00000
11 -9.6830 2.00000
12 -9.2671 2.00000
13 -8.8485 2.00000
14 -8.8314 2.00000
15 -8.4697 2.00000
16 -7.9890 2.00000
17 -7.9195 2.00000
18 -7.7473 2.00000
19 -7.1714 2.00000
20 -6.9443 2.00000
21 -6.6647 2.00000
22 -6.5907 2.00000
23 -6.3689 2.00010
24 -6.0892 2.03599
25 -5.9013 1.96594
26 -0.1147 0.00000
27 0.1218 0.00000
28 0.5444 0.00000
29 0.6285 0.00000
30 0.7456 0.00000
31 1.0069 0.00000
32 1.3240 0.00000
33 1.4967 0.00000
34 1.6261 0.00000
35 1.6564 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1871 2.00000
2 -23.9427 2.00000
3 -23.6629 2.00000
4 -23.3142 2.00000
5 -14.0667 2.00000
6 -13.4754 2.00000
7 -12.4622 2.00000
8 -11.4418 2.00000
9 -10.6058 2.00000
10 -9.7641 2.00000
11 -9.6890 2.00000
12 -9.2674 2.00000
13 -8.8453 2.00000
14 -8.8333 2.00000
15 -8.4720 2.00000
16 -7.9982 2.00000
17 -7.9111 2.00000
18 -7.7463 2.00000
19 -7.1725 2.00000
20 -6.9416 2.00000
21 -6.6708 2.00000
22 -6.5877 2.00000
23 -6.3702 2.00010
24 -6.0872 2.03685
25 -5.8998 1.96176
26 0.0249 0.00000
27 0.3134 0.00000
28 0.4421 0.00000
29 0.6566 0.00000
30 0.7263 0.00000
31 0.9522 0.00000
32 1.2276 0.00000
33 1.2844 0.00000
34 1.4304 0.00000
35 1.4855 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1872 2.00000
2 -23.9426 2.00000
3 -23.6629 2.00000
4 -23.3141 2.00000
5 -14.0667 2.00000
6 -13.4754 2.00000
7 -12.4620 2.00000
8 -11.4424 2.00000
9 -10.6055 2.00000
10 -9.7649 2.00000
11 -9.6902 2.00000
12 -9.2665 2.00000
13 -8.8451 2.00000
14 -8.8313 2.00000
15 -8.4725 2.00000
16 -7.9969 2.00000
17 -7.9131 2.00000
18 -7.7484 2.00000
19 -7.1706 2.00000
20 -6.9405 2.00000
21 -6.6683 2.00000
22 -6.5886 2.00000
23 -6.3701 2.00010
24 -6.0881 2.03645
25 -5.8976 1.95524
26 -0.0643 0.00000
27 0.1421 0.00000
28 0.5564 0.00000
29 0.7101 0.00000
30 0.8270 0.00000
31 1.0231 0.00000
32 1.1079 0.00000
33 1.3177 0.00000
34 1.4548 0.00000
35 1.5404 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1871 2.00000
2 -23.9427 2.00000
3 -23.6629 2.00000
4 -23.3142 2.00000
5 -14.0674 2.00000
6 -13.4752 2.00000
7 -12.4607 2.00000
8 -11.4417 2.00000
9 -10.6103 2.00000
10 -9.7659 2.00000
11 -9.6819 2.00000
12 -9.2681 2.00000
13 -8.8489 2.00000
14 -8.8331 2.00000
15 -8.4695 2.00000
16 -7.9900 2.00000
17 -7.9173 2.00000
18 -7.7450 2.00000
19 -7.1725 2.00000
20 -6.9456 2.00000
21 -6.6679 2.00000
22 -6.5892 2.00000
23 -6.3695 2.00010
24 -6.0877 2.03663
25 -5.9036 1.97225
26 -0.0415 0.00000
27 0.2946 0.00000
28 0.4888 0.00000
29 0.6532 0.00000
30 0.8700 0.00000
31 0.9929 0.00000
32 1.0976 0.00000
33 1.2943 0.00000
34 1.5005 0.00000
35 1.5836 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1867 2.00000
2 -23.9423 2.00000
3 -23.6624 2.00000
4 -23.3138 2.00000
5 -14.0666 2.00000
6 -13.4753 2.00000
7 -12.4620 2.00000
8 -11.4413 2.00000
9 -10.6054 2.00000
10 -9.7640 2.00000
11 -9.6887 2.00000
12 -9.2672 2.00000
13 -8.8449 2.00000
14 -8.8331 2.00000
15 -8.4717 2.00000
16 -7.9978 2.00000
17 -7.9105 2.00000
18 -7.7457 2.00000
19 -7.1714 2.00000
20 -6.9410 2.00000
21 -6.6704 2.00000
22 -6.5867 2.00000
23 -6.3704 2.00009
24 -6.0860 2.03737
25 -5.8995 1.96082
26 0.0333 0.00000
27 0.2839 0.00000
28 0.4652 0.00000
29 0.7381 0.00000
30 0.9455 0.00000
31 1.0104 0.00000
32 1.1176 0.00000
33 1.2161 0.00000
34 1.3026 0.00000
35 1.5915 0.00000
--------------------------------------------------------------------------------------------------------
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
13.677 -16.758 -0.041 -0.025 0.007 0.052 0.032 -0.009
-16.758 20.563 0.052 0.032 -0.009 -0.066 -0.041 0.012
-0.041 0.052 -10.257 0.009 -0.050 12.671 -0.012 0.067
-0.025 0.032 0.009 -10.238 0.047 -0.012 12.645 -0.062
0.007 -0.009 -0.050 0.047 -10.345 0.067 -0.062 12.789
0.052 -0.066 12.671 -0.012 0.067 -15.573 0.016 -0.090
0.032 -0.041 -0.012 12.645 -0.062 0.016 -15.538 0.084
-0.009 0.012 0.067 -0.062 12.789 -0.090 0.084 -15.732
total augmentation occupancy for first ion, spin component: 1
2.998 0.566 0.144 0.087 -0.028 0.058 0.035 -0.011
0.566 0.138 0.135 0.082 -0.024 0.027 0.016 -0.005
0.144 0.135 2.281 -0.024 0.099 0.292 -0.013 0.069
0.087 0.082 -0.024 2.258 -0.090 -0.013 0.268 -0.064
-0.028 -0.024 0.099 -0.090 2.454 0.069 -0.064 0.413
0.058 0.027 0.292 -0.013 0.069 0.042 -0.004 0.020
0.035 0.016 -0.013 0.268 -0.064 -0.004 0.037 -0.018
-0.011 -0.005 0.069 -0.064 0.413 0.020 -0.018 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 515.75650 1084.80249 -641.82693 -38.30631 -102.64688 -441.14114
Hartree 1211.96383 1482.69146 234.03922 -43.18111 -59.73682 -307.65414
E(xc) -204.04250 -203.29230 -204.39268 0.11401 -0.12017 -0.31433
Local -2310.92782 -3114.99867 -187.41182 88.68501 155.23516 735.73975
n-local 16.50922 16.15345 16.84315 0.52847 -1.30515 -0.26010
augment 7.45899 6.24200 7.97676 -0.58273 0.57316 0.56904
Kinetic 751.89500 717.97706 763.65659 -7.74690 8.39255 12.71337
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8537315 -2.8914589 -3.5826562 -0.4895574 0.3918414 -0.3475377
in kB -6.1743612 -4.6326299 -5.7400506 -0.7843578 0.6277994 -0.5568170
external PRESSURE = -5.5156805 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
-----------------------------------------------------------------------------------------------
-.543E+02 0.183E+03 0.813E+02 0.573E+02 -.199E+03 -.917E+02 -.279E+01 0.171E+02 0.104E+02 0.724E-04 -.156E-02 -.698E-03
-.825E+02 -.698E+02 -.124E+02 0.721E+02 0.690E+02 0.283E+02 0.103E+02 0.770E+00 -.159E+02 0.271E-05 0.291E-03 -.277E-03
0.852E+02 0.667E+02 -.142E+03 -.867E+02 -.701E+02 0.153E+03 0.147E+01 0.338E+01 -.116E+02 -.203E-03 -.300E-03 0.115E-02
0.165E+03 -.996E+02 0.955E+02 -.200E+03 0.870E+02 -.108E+03 0.345E+02 0.127E+02 0.129E+02 -.431E-03 -.884E-04 -.308E-03
0.883E+02 0.156E+03 -.673E+01 -.905E+02 -.159E+03 0.658E+01 0.233E+01 0.262E+01 0.135E+00 0.455E-03 0.396E-03 0.348E-03
-.162E+03 0.649E+02 0.526E+02 0.166E+03 -.650E+02 -.539E+02 -.338E+01 -.802E-01 0.127E+01 -.229E-03 -.157E-02 -.233E-03
0.481E+02 -.778E+02 -.146E+03 -.482E+02 0.807E+02 0.149E+03 0.242E+00 -.278E+01 -.260E+01 -.954E-04 -.581E-03 -.171E-03
-.484E+02 -.147E+03 0.613E+02 0.489E+02 0.149E+03 -.624E+02 -.294E+00 -.246E+01 0.915E+00 -.106E-03 0.120E-02 -.462E-03
0.433E+01 0.412E+02 -.316E+02 -.410E+01 -.434E+02 0.337E+02 -.263E+00 0.234E+01 -.209E+01 0.445E-04 -.102E-03 0.166E-03
0.375E+02 0.242E+02 0.312E+02 -.397E+02 -.249E+02 -.335E+02 0.220E+01 0.614E+00 0.222E+01 0.304E-04 -.366E-05 -.440E-04
-.263E+02 0.110E+02 0.472E+02 0.272E+02 -.113E+02 -.502E+02 -.931E+00 0.203E+00 0.302E+01 0.699E-05 -.138E-03 -.143E-03
-.428E+02 0.160E+02 -.243E+02 0.450E+02 -.167E+02 0.263E+02 -.228E+01 0.638E+00 -.208E+01 0.711E-04 -.801E-04 0.787E-04
0.364E+02 -.761E+01 -.399E+02 -.389E+02 0.768E+01 0.419E+02 0.250E+01 -.439E-03 -.204E+01 -.446E-04 -.637E-04 0.789E-04
-.216E+02 -.295E+02 -.383E+02 0.239E+02 0.308E+02 0.394E+02 -.249E+01 -.152E+01 -.101E+01 0.703E-05 0.811E-04 0.912E-04
0.497E+01 -.380E+02 -.149E+02 -.672E+01 0.397E+02 0.167E+02 0.180E+01 -.156E+01 -.191E+01 -.991E-04 0.194E-03 0.424E-04
0.293E+01 -.177E+02 0.440E+02 -.384E+01 0.179E+02 -.467E+02 0.867E+00 -.323E+00 0.291E+01 -.227E-05 0.104E-03 -.463E-04
-.365E+02 -.249E+02 0.362E+01 0.393E+02 0.260E+02 -.337E+01 -.288E+01 -.107E+01 -.169E+00 -.531E-04 0.401E-04 -.766E-04
-.341E+02 -.763E+02 0.422E+02 0.389E+02 0.816E+02 -.451E+02 -.498E+01 -.556E+01 0.300E+01 -.192E-03 -.206E-03 0.153E-03
-----------------------------------------------------------------------------------------------
-.360E+02 -.250E+02 0.260E+01 -.142E-13 -.711E-13 0.711E-13 0.359E+02 0.250E+02 -.261E+01 -.765E-03 -.238E-02 -.354E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72991 2.40200 4.87592 0.182778 0.222219 0.039885
5.52453 4.97047 4.92459 -0.041469 -0.014769 0.011308
2.85897 3.63147 6.42691 0.024102 -0.038919 0.051864
2.00127 5.93776 5.22686 0.224924 0.092843 0.146949
3.27051 2.26467 5.63542 0.134695 0.008191 -0.008884
6.00646 3.42449 4.66019 -0.154265 -0.193709 -0.036404
2.48487 5.21507 6.65028 0.087072 0.123561 -0.221258
5.58676 6.52485 4.40307 0.223442 0.243980 -0.136327
3.39060 1.15461 6.62514 -0.038898 0.068459 -0.019548
2.24719 1.97042 4.59927 -0.024880 -0.036544 -0.038579
6.45356 3.32366 3.24233 0.051614 -0.130622 0.042790
7.08778 3.11189 5.64374 -0.095687 -0.057767 -0.108626
1.33875 5.22104 7.58931 -0.023754 0.067707 0.028012
3.69049 5.95710 7.14960 -0.193369 -0.166699 0.077700
4.66841 7.28612 5.30540 0.049735 0.109853 -0.112279
5.14440 6.67333 2.97570 -0.045340 -0.093300 0.139999
6.98850 7.05024 4.49347 -0.151574 0.009367 0.075515
2.62791 6.60598 4.88337 -0.209124 -0.213850 0.067883
-----------------------------------------------------------------------------------
total drift: -0.021891 -0.006302 -0.005304
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3288459643 eV
energy without entropy= -90.3494125563 energy(sigma->0) = -90.33570149
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.967 0.005 4.208
2 1.235 2.978 0.005 4.218
3 1.232 2.985 0.004 4.221
4 1.247 2.933 0.011 4.190
5 0.671 0.954 0.308 1.933
6 0.671 0.953 0.303 1.928
7 0.673 0.954 0.294 1.921
8 0.686 0.978 0.206 1.870
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.149 0.001 0.000 0.150
17 0.149 0.001 0.000 0.150
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.14 26.01
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.337
User time (sec): 159.601
System time (sec): 0.736
Elapsed time (sec): 160.501
Maximum memory used (kb): 893308.
Average memory used (kb): N/A
Minor page faults: 168346
Major page faults: 0
Voluntary context switches: 2445