iterations/neb0_image04_iter129_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:29:52
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 0.466 0.240 0.489- 5 1.64 6 1.64
2 0.526 0.490 0.407- 6 1.63 8 1.66
3 0.315 0.354 0.681- 7 1.63 5 1.65
4 0.335 0.602 0.576- 18 0.97 7 1.65
5 0.327 0.228 0.575- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.586 0.341 0.441- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.276 0.512 0.701- 14 1.48 13 1.48 3 1.63 4 1.65
8 0.534 0.655 0.402- 16 1.49 17 1.49 15 1.50 2 1.66
9 0.331 0.102 0.655- 5 1.49
10 0.209 0.229 0.484- 5 1.49
11 0.645 0.279 0.319- 6 1.49
12 0.687 0.354 0.551- 6 1.49
13 0.129 0.527 0.702- 7 1.48
14 0.341 0.557 0.826- 7 1.48
15 0.409 0.736 0.398- 8 1.50
16 0.595 0.686 0.270- 8 1.49
17 0.618 0.704 0.515- 8 1.49
18 0.282 0.675 0.541- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.466249140 0.239935210 0.489108460
0.525990680 0.489519250 0.407455860
0.315028710 0.354210570 0.680662020
0.334817630 0.601844660 0.575531120
0.327493270 0.228001090 0.575175510
0.586346800 0.341472460 0.440930350
0.275902790 0.511553110 0.701072680
0.534182100 0.655296140 0.401805690
0.331413440 0.102277940 0.654724190
0.209396430 0.229495320 0.483539260
0.644602810 0.279209730 0.318918280
0.686546920 0.354218680 0.550959710
0.128545600 0.527429920 0.701843230
0.340552570 0.557220980 0.826100900
0.408542700 0.736339610 0.397769980
0.594741510 0.685752160 0.269590720
0.618155550 0.703581050 0.515303190
0.281577410 0.675160040 0.540566850
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)
0.46624914 0.23993521 0.48910846
0.52599068 0.48951925 0.40745586
0.31502871 0.35421057 0.68066202
0.33481763 0.60184466 0.57553112
0.32749327 0.22800109 0.57517551
0.58634680 0.34147246 0.44093035
0.27590279 0.51155311 0.70107268
0.53418210 0.65529614 0.40180569
0.33141344 0.10227794 0.65472419
0.20939643 0.22949532 0.48353926
0.64460281 0.27920973 0.31891828
0.68654692 0.35421868 0.55095971
0.12854560 0.52742992 0.70184323
0.34055257 0.55722098 0.82610090
0.40854270 0.73633961 0.39776998
0.59474151 0.68575216 0.26959072
0.61815555 0.70358105 0.51530319
0.28157741 0.67516004 0.54056685
position of ions in cartesian coordinates (Angst):
4.66249140 2.39935210 4.89108460
5.25990680 4.89519250 4.07455860
3.15028710 3.54210570 6.80662020
3.34817630 6.01844660 5.75531120
3.27493270 2.28001090 5.75175510
5.86346800 3.41472460 4.40930350
2.75902790 5.11553110 7.01072680
5.34182100 6.55296140 4.01805690
3.31413440 1.02277940 6.54724190
2.09396430 2.29495320 4.83539260
6.44602810 2.79209730 3.18918280
6.86546920 3.54218680 5.50959710
1.28545600 5.27429920 7.01843230
3.40552570 5.57220980 8.26100900
4.08542700 7.36339610 3.97769980
5.94741510 6.85752160 2.69590720
6.18155550 7.03581050 5.15303190
2.81577410 6.75160040 5.40566850
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3695109E+03 (-0.1431330E+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 = 1026.12942779
-Hartree energ DENC = -2819.36360696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13806394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00070832
eigenvalues EBANDS = -270.11706317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.51093126 eV
energy without entropy = 369.51163958 energy(sigma->0) = 369.51116737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3649128E+03 (-0.3517760E+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 = 1026.12942779
-Hartree energ DENC = -2819.36360696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13806394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00184085
eigenvalues EBANDS = -635.03237342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.59817019 eV
energy without entropy = 4.59632934 energy(sigma->0) = 4.59755657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1000550E+03 (-0.9972528E+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 = 1026.12942779
-Hartree energ DENC = -2819.36360696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13806394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02424572
eigenvalues EBANDS = -735.10978284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.45683436 eV
energy without entropy = -95.48108008 energy(sigma->0) = -95.46491627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4479949E+01 (-0.4468527E+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 = 1026.12942779
-Hartree energ DENC = -2819.36360696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13806394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03557203
eigenvalues EBANDS = -739.60105845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.93678367 eV
energy without entropy = -99.97235569 energy(sigma->0) = -99.94864101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8718236E-01 (-0.8713710E-01)
number of electron 49.9999931 magnetization
augmentation part 2.6724625 magnetization
Broyden mixing:
rms(total) = 0.22218E+01 rms(broyden)= 0.22208E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2819.36360696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.13806394
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03480918
eigenvalues EBANDS = -739.68747796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02396603 eV
energy without entropy = -100.05877521 energy(sigma->0) = -100.03556909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8558509E+01 (-0.3017773E+01)
number of electron 49.9999942 magnetization
augmentation part 2.1172540 magnetization
Broyden mixing:
rms(total) = 0.11598E+01 rms(broyden)= 0.11594E+01
rms(prec ) = 0.12966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
1.1799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2922.14872576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.80196584
PAW double counting = 3104.20317106 -3042.61197408
entropy T*S EENTRO = 0.02767364
eigenvalues EBANDS = -633.50214668
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.46545700 eV
energy without entropy = -91.49313065 energy(sigma->0) = -91.47468155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8566233E+00 (-0.1768983E+00)
number of electron 49.9999943 magnetization
augmentation part 2.0302636 magnetization
Broyden mixing:
rms(total) = 0.47979E+00 rms(broyden)= 0.47973E+00
rms(prec ) = 0.58882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.1313 1.4168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2949.34527683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.91934653
PAW double counting = 4727.60114465 -4666.13402045
entropy T*S EENTRO = 0.02847342
eigenvalues EBANDS = -607.44308005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60883375 eV
energy without entropy = -90.63730717 energy(sigma->0) = -90.61832489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3996333E+00 (-0.5590806E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0513529 magnetization
Broyden mixing:
rms(total) = 0.16390E+00 rms(broyden)= 0.16389E+00
rms(prec ) = 0.22921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4646
2.1775 1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2965.24860923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18095840
PAW double counting = 5451.53535577 -5390.07658665
entropy T*S EENTRO = 0.02850414
eigenvalues EBANDS = -592.39340187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20920045 eV
energy without entropy = -90.23770459 energy(sigma->0) = -90.21870183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9376804E-01 (-0.1303030E-01)
number of electron 49.9999943 magnetization
augmentation part 2.0549191 magnetization
Broyden mixing:
rms(total) = 0.43852E-01 rms(broyden)= 0.43831E-01
rms(prec ) = 0.90966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.3687 1.1133 1.1133 1.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2981.37782308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17460411
PAW double counting = 5732.80490503 -5671.39738751
entropy T*S EENTRO = 0.02521191
eigenvalues EBANDS = -577.10952187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11543241 eV
energy without entropy = -90.14064432 energy(sigma->0) = -90.12383638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8516175E-02 (-0.4795729E-02)
number of electron 49.9999943 magnetization
augmentation part 2.0448999 magnetization
Broyden mixing:
rms(total) = 0.33903E-01 rms(broyden)= 0.33888E-01
rms(prec ) = 0.60865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
2.2423 2.2423 0.9562 1.1751 1.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2989.92943530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52937827
PAW double counting = 5767.26205616 -5705.86776735
entropy T*S EENTRO = 0.02264520
eigenvalues EBANDS = -568.88837220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10691624 eV
energy without entropy = -90.12956143 energy(sigma->0) = -90.11446464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4813102E-02 (-0.1566584E-02)
number of electron 49.9999943 magnetization
augmentation part 2.0521961 magnetization
Broyden mixing:
rms(total) = 0.17397E-01 rms(broyden)= 0.17385E-01
rms(prec ) = 0.36912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
2.5643 2.3288 0.9910 0.9910 1.1189 1.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2991.59547149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46894921
PAW double counting = 5701.00893273 -5639.57015829
entropy T*S EENTRO = 0.02287139
eigenvalues EBANDS = -567.21143187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11172934 eV
energy without entropy = -90.13460072 energy(sigma->0) = -90.11935313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.6847763E-03 (-0.4238171E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0500875 magnetization
Broyden mixing:
rms(total) = 0.13730E-01 rms(broyden)= 0.13726E-01
rms(prec ) = 0.26700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5282
2.6326 2.6326 0.9063 1.1545 1.1545 1.1083 1.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2994.62114265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58278347
PAW double counting = 5717.20842651 -5655.77179696
entropy T*S EENTRO = 0.02099933
eigenvalues EBANDS = -564.29626279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11241411 eV
energy without entropy = -90.13341345 energy(sigma->0) = -90.11941389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3895846E-02 (-0.8331558E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0459347 magnetization
Broyden mixing:
rms(total) = 0.12316E-01 rms(broyden)= 0.12299E-01
rms(prec ) = 0.21188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5487
3.0207 2.0696 2.0696 1.2013 1.2013 0.9677 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2996.32295996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61108199
PAW double counting = 5713.26314207 -5651.82295369
entropy T*S EENTRO = 0.01736556
eigenvalues EBANDS = -562.62656491
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11630996 eV
energy without entropy = -90.13367552 energy(sigma->0) = -90.12209848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2488107E-02 (-0.2278395E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0475461 magnetization
Broyden mixing:
rms(total) = 0.81768E-02 rms(broyden)= 0.81720E-02
rms(prec ) = 0.14042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6821
4.0795 2.4176 2.4176 1.2054 1.2054 0.9878 0.8825 0.9717 0.9717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2997.27001266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62748702
PAW double counting = 5712.46220741 -5651.01586246
entropy T*S EENTRO = 0.01587053
eigenvalues EBANDS = -561.70306690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11879807 eV
energy without entropy = -90.13466860 energy(sigma->0) = -90.12408825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.2037895E-02 (-0.7670752E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0471363 magnetization
Broyden mixing:
rms(total) = 0.44072E-02 rms(broyden)= 0.44029E-02
rms(prec ) = 0.86931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8110
5.3987 2.6800 2.1590 1.6301 1.1861 1.1861 0.9533 0.9533 0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2997.87098686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63247080
PAW double counting = 5708.49747240 -5647.05212462
entropy T*S EENTRO = 0.01498294
eigenvalues EBANDS = -561.10722960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12083596 eV
energy without entropy = -90.13581890 energy(sigma->0) = -90.12583028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.2080014E-02 (-0.8780413E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0486301 magnetization
Broyden mixing:
rms(total) = 0.45421E-02 rms(broyden)= 0.45381E-02
rms(prec ) = 0.69334E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8461
6.0290 2.8963 2.4514 1.5949 1.0013 1.0013 1.1483 1.1483 1.1850 0.9423
0.9085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2997.63947040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60492923
PAW double counting = 5703.49490974 -5642.04547097
entropy T*S EENTRO = 0.01437386
eigenvalues EBANDS = -561.31676643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12291598 eV
energy without entropy = -90.13728984 energy(sigma->0) = -90.12770727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8423652E-03 (-0.3372669E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0484479 magnetization
Broyden mixing:
rms(total) = 0.30565E-02 rms(broyden)= 0.30555E-02
rms(prec ) = 0.43230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8505
6.1464 3.2479 2.4974 1.6804 1.6804 1.0283 1.0283 1.1749 1.1749 0.9265
0.8103 0.8103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2997.77867799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60990920
PAW double counting = 5706.46943666 -5645.02124783
entropy T*S EENTRO = 0.01384850
eigenvalues EBANDS = -561.18160585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12375834 eV
energy without entropy = -90.13760684 energy(sigma->0) = -90.12837451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.5128198E-03 (-0.3997061E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0483292 magnetization
Broyden mixing:
rms(total) = 0.28648E-02 rms(broyden)= 0.28626E-02
rms(prec ) = 0.37868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8691
6.4891 3.7126 2.6135 1.7948 1.7948 1.1579 1.1579 0.9224 0.8563 0.9785
0.9785 0.9209 0.9209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2997.70473857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60513306
PAW double counting = 5707.18214015 -5645.73344611
entropy T*S EENTRO = 0.01361650
eigenvalues EBANDS = -561.25155518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12427116 eV
energy without entropy = -90.13788766 energy(sigma->0) = -90.12881000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1421311E-03 (-0.5261068E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0481281 magnetization
Broyden mixing:
rms(total) = 0.20390E-02 rms(broyden)= 0.20388E-02
rms(prec ) = 0.26635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8239
6.5171 3.6878 2.6728 1.9478 1.9478 1.0275 1.0275 1.1593 1.1593 0.9646
0.9646 0.9440 0.7570 0.7570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2997.73448840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60693469
PAW double counting = 5709.07191894 -5647.62386254
entropy T*S EENTRO = 0.01360733
eigenvalues EBANDS = -561.22310230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12441329 eV
energy without entropy = -90.13802062 energy(sigma->0) = -90.12894907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 617
total energy-change (2. order) :-0.1140791E-03 (-0.4455424E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0477683 magnetization
Broyden mixing:
rms(total) = 0.14303E-02 rms(broyden)= 0.14298E-02
rms(prec ) = 0.19272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9476
6.7670 4.4350 2.7870 2.4117 2.4117 1.0893 1.0893 1.0042 1.0042 1.0889
1.0889 1.1439 1.0962 0.9675 0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2997.75487705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60888213
PAW double counting = 5710.00719476 -5648.55981307
entropy T*S EENTRO = 0.01365468
eigenvalues EBANDS = -561.20414779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12452737 eV
energy without entropy = -90.13818205 energy(sigma->0) = -90.12907893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 607
total energy-change (2. order) :-0.9200715E-04 (-0.5242009E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0481300 magnetization
Broyden mixing:
rms(total) = 0.82133E-03 rms(broyden)= 0.82024E-03
rms(prec ) = 0.10325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9582
8.1832 4.5317 2.5962 2.2396 2.2396 1.6677 1.0771 1.0771 0.9890 0.9890
1.1181 1.1181 0.9115 0.9115 0.8407 0.8407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2997.68421628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60523811
PAW double counting = 5708.30052370 -5646.85258272
entropy T*S EENTRO = 0.01364586
eigenvalues EBANDS = -561.27180704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12461938 eV
energy without entropy = -90.13826524 energy(sigma->0) = -90.12916800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.4238821E-05 (-0.5323746E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0481300 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1026.12942779
-Hartree energ DENC = -2997.69252831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60554079
PAW double counting = 5708.31392963 -5646.86618474
entropy T*S EENTRO = 0.01361954
eigenvalues EBANDS = -561.26357951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12462362 eV
energy without entropy = -90.13824316 energy(sigma->0) = -90.12916347
--------------------------------------------------------------------------------------------------------
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 -79.5991 2 -79.4194 3 -79.7209 4 -79.8660 5 -93.1274
6 -92.9849 7 -93.0767 8 -92.5917 9 -39.6729 10 -39.6224
11 -39.5174 12 -39.4960 13 -39.7407 14 -39.6686 15 -39.5846
16 -39.2353 17 -39.5051 18 -44.1823
E-fermi : -5.6072 XC(G=0): -2.6081 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4127 2.00000
2 -23.9768 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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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
13.665 -16.743 -0.042 -0.019 0.011 0.053 0.024 -0.014
-16.743 20.543 0.053 0.024 -0.014 -0.067 -0.031 0.017
-0.042 0.053 -10.239 0.020 -0.047 12.645 -0.026 0.063
-0.019 0.024 0.020 -10.233 0.061 -0.026 12.638 -0.081
0.011 -0.014 -0.047 0.061 -10.318 0.063 -0.081 12.751
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0.024 -0.031 -0.026 12.638 -0.081 0.035 -15.526 0.109
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.147 0.066 -0.037 0.059 0.027 -0.015
0.575 0.140 0.136 0.061 -0.035 0.027 0.012 -0.007
0.147 0.136 2.288 -0.041 0.091 0.293 -0.027 0.064
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-0.015 -0.007 0.064 -0.083 0.401 0.018 -0.023 0.074
------------------------ 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 -5.19000 1190.42654 -159.10927 -34.80637 -133.78017 -674.57339
Hartree 755.66341 1579.37867 662.64471 -15.46641 -72.18367 -490.94456
E(xc) -204.39494 -203.53863 -204.54423 -0.07363 -0.24727 -0.44143
Local -1335.47145 -3315.48736 -1098.19495 41.96236 195.31979 1155.75837
n-local 15.17782 16.69419 16.05150 -1.13642 -0.03565 1.38527
augment 7.75031 6.08233 8.11154 0.69244 0.58914 0.13461
Kinetic 757.04323 714.78733 765.90176 9.29567 10.00012 7.18285
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8885663 -4.1238776 -1.6058777 0.4676206 -0.3377225 -1.4982933
in kB -3.0258181 -6.6071833 -2.5729008 0.7492112 -0.5410914 -2.4005315
external PRESSURE = -4.0686340 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
-----------------------------------------------------------------------------------------------
-.507E+02 0.188E+03 0.648E+02 0.551E+02 -.205E+03 -.726E+02 -.445E+01 0.171E+02 0.780E+01 -.241E-02 -.150E-02 0.136E-02
-.534E+02 -.411E+02 0.128E+03 0.403E+02 0.391E+02 -.134E+03 0.130E+02 0.230E+01 0.538E+01 -.229E-02 0.176E-02 0.533E-03
0.621E+02 0.775E+02 -.175E+03 -.565E+02 -.849E+02 0.191E+03 -.558E+01 0.726E+01 -.165E+02 -.156E-02 0.245E-02 0.271E-02
0.356E+02 -.137E+03 -.845E+00 -.372E+01 0.124E+03 -.876E+01 -.320E+02 0.123E+02 0.974E+01 -.159E-02 0.135E-02 0.295E-02
0.109E+03 0.148E+03 -.362E+01 -.111E+03 -.150E+03 0.314E+01 0.214E+01 0.238E+01 0.547E+00 -.238E-04 0.484E-03 0.959E-03
-.169E+03 0.630E+02 0.447E+02 0.173E+03 -.635E+02 -.449E+02 -.364E+01 0.614E+00 0.166E+00 -.755E-03 -.226E-02 0.161E-02
0.998E+02 -.678E+02 -.145E+03 -.102E+03 0.700E+02 0.147E+03 0.211E+01 -.215E+01 -.194E+01 -.483E-03 0.141E-02 0.515E-04
-.528E+02 -.146E+03 0.557E+02 0.556E+02 0.150E+03 -.577E+02 -.267E+01 -.510E+01 0.186E+01 -.173E-02 0.245E-02 0.109E-02
0.793E+01 0.435E+02 -.252E+02 -.782E+01 -.462E+02 0.268E+02 -.891E-01 0.268E+01 -.171E+01 -.281E-03 -.320E-03 0.358E-03
0.447E+02 0.164E+02 0.273E+02 -.470E+02 -.164E+02 -.292E+02 0.247E+01 -.277E-01 0.191E+01 -.803E-04 0.118E-03 0.211E-03
-.306E+02 0.230E+02 0.400E+02 0.318E+02 -.242E+02 -.426E+02 -.123E+01 0.134E+01 0.260E+01 -.120E-03 0.305E-04 -.702E-04
-.463E+02 0.451E+01 -.274E+02 0.483E+02 -.426E+01 0.296E+02 -.209E+01 -.270E+00 -.230E+01 0.295E-03 0.174E-03 0.600E-03
0.508E+02 -.106E+02 -.143E+02 -.541E+02 0.110E+02 0.144E+02 0.316E+01 -.320E+00 -.753E-02 0.326E-03 0.173E-03 0.237E-03
-.877E+01 -.195E+02 -.487E+02 0.102E+02 0.204E+02 0.516E+02 -.143E+01 -.101E+01 -.272E+01 -.415E-03 0.130E-03 -.136E-03
0.199E+02 -.373E+02 0.207E+02 -.224E+02 0.388E+02 -.210E+02 0.245E+01 -.171E+01 0.136E+00 -.493E-03 0.148E-05 0.323E-03
-.207E+02 -.209E+02 0.391E+02 0.222E+02 0.216E+02 -.419E+02 -.121E+01 -.631E+00 0.279E+01 -.327E-03 -.117E-04 -.181E-03
-.334E+02 -.279E+02 -.220E+02 0.351E+02 0.290E+02 0.243E+02 -.173E+01 -.997E+00 -.237E+01 -.250E-03 0.288E-04 0.472E-03
0.622E+02 -.836E+02 0.323E+02 -.666E+02 0.898E+02 -.354E+02 0.435E+01 -.632E+01 0.316E+01 0.573E-03 -.924E-03 0.845E-03
-----------------------------------------------------------------------------------------------
0.265E+02 -.274E+02 -.854E+01 0.000E+00 0.000E+00 -.711E-14 -.265E+02 0.274E+02 0.854E+01 -.116E-01 0.554E-02 0.139E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66249 2.39935 4.89108 -0.051095 -0.044079 -0.011355
5.25991 4.89519 4.07456 -0.088483 0.238842 -0.180717
3.15029 3.54211 6.80662 0.059352 -0.114212 -0.053851
3.34818 6.01845 5.75531 -0.103232 0.073792 0.143445
3.27493 2.28001 5.75176 -0.078881 0.098413 0.062193
5.86347 3.41472 4.40930 -0.035058 0.088951 0.006041
2.75903 5.11553 7.01073 -0.112144 0.005311 0.120782
5.34182 6.55296 4.01806 0.183144 -0.214187 -0.110044
3.31413 1.02278 6.54724 0.028177 0.043040 -0.017449
2.09396 2.29495 4.83539 0.100901 -0.001282 -0.004882
6.44603 2.79210 3.18918 0.024896 0.077166 0.010420
6.86547 3.54219 5.50960 -0.002594 -0.028369 -0.040051
1.28546 5.27430 7.01843 -0.196780 0.012909 0.112836
3.40553 5.57221 8.26101 -0.003126 -0.042751 0.150727
4.08543 7.36340 3.97770 -0.006245 -0.189619 -0.112127
5.94742 6.85752 2.69591 0.294970 0.061935 -0.072229
6.18156 7.03581 5.15303 0.000916 0.044000 -0.055670
2.81577 6.75160 5.40567 -0.014718 -0.109860 0.051933
-----------------------------------------------------------------------------------
total drift: -0.010288 0.003818 0.011694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1246236191 eV
energy without entropy= -90.1382431591 energy(sigma->0) = -90.12916347
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.231 2.978 0.004 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.956 0.010 4.211
5 0.671 0.954 0.305 1.930
6 0.669 0.955 0.311 1.935
7 0.676 0.970 0.305 1.952
8 0.682 0.961 0.203 1.846
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.153
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
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): 161.033
User time (sec): 160.149
System time (sec): 0.884
Elapsed time (sec): 161.619
Maximum memory used (kb): 886304.
Average memory used (kb): N/A
Minor page faults: 166045
Major page faults: 0
Voluntary context switches: 4854