./iterations/neb0_image07_iter140_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 03:00:52
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 0.470 0.233 0.493- 5 1.64 6 1.65
2 0.588 0.468 0.415- 8 1.65 6 1.65
3 0.316 0.352 0.679- 7 1.65 5 1.65
4 0.360 0.564 0.521- 8 1.63 7 1.64
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.610 0.308 0.449- 11 1.49 12 1.49 1 1.65 2 1.65
7 0.295 0.514 0.663- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.500 0.604 0.447- 17 1.48 16 1.49 4 1.63 2 1.65
9 0.333 0.099 0.660- 5 1.48
10 0.216 0.218 0.482- 5 1.49
11 0.660 0.236 0.329- 6 1.49
12 0.708 0.299 0.562- 6 1.49
13 0.151 0.545 0.659- 7 1.48
14 0.366 0.582 0.774- 7 1.49
15 0.348 0.858 0.463- 18 0.75
16 0.455 0.671 0.322- 8 1.49
17 0.584 0.693 0.531- 8 1.48
18 0.317 0.805 0.506- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.470122500 0.233001290 0.492875110
0.588414650 0.467972040 0.415317800
0.316332150 0.351798670 0.679172780
0.360209780 0.563839000 0.520655150
0.330412040 0.222183260 0.578206510
0.610083890 0.308054360 0.449245030
0.295449400 0.514211140 0.662585150
0.500491700 0.603648490 0.446708210
0.333490090 0.098671710 0.659887270
0.216021180 0.218408800 0.482284660
0.659904710 0.235936050 0.328849330
0.707678750 0.299101250 0.561756480
0.150570130 0.545005350 0.658665200
0.365914900 0.582425170 0.774289330
0.348462130 0.858389650 0.462501990
0.455217660 0.671321330 0.321744270
0.583874500 0.693128290 0.530812370
0.317435870 0.805422020 0.505501250
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)
0.47012250 0.23300129 0.49287511
0.58841465 0.46797204 0.41531780
0.31633215 0.35179867 0.67917278
0.36020978 0.56383900 0.52065515
0.33041204 0.22218326 0.57820651
0.61008389 0.30805436 0.44924503
0.29544940 0.51421114 0.66258515
0.50049170 0.60364849 0.44670821
0.33349009 0.09867171 0.65988727
0.21602118 0.21840880 0.48228466
0.65990471 0.23593605 0.32884933
0.70767875 0.29910125 0.56175648
0.15057013 0.54500535 0.65866520
0.36591490 0.58242517 0.77428933
0.34846213 0.85838965 0.46250199
0.45521766 0.67132133 0.32174427
0.58387450 0.69312829 0.53081237
0.31743587 0.80542202 0.50550125
position of ions in cartesian coordinates (Angst):
4.70122500 2.33001290 4.92875110
5.88414650 4.67972040 4.15317800
3.16332150 3.51798670 6.79172780
3.60209780 5.63839000 5.20655150
3.30412040 2.22183260 5.78206510
6.10083890 3.08054360 4.49245030
2.95449400 5.14211140 6.62585150
5.00491700 6.03648490 4.46708210
3.33490090 0.98671710 6.59887270
2.16021180 2.18408800 4.82284660
6.59904710 2.35936050 3.28849330
7.07678750 2.99101250 5.61756480
1.50570130 5.45005350 6.58665200
3.65914900 5.82425170 7.74289330
3.48462130 8.58389650 4.62501990
4.55217660 6.71321330 3.21744270
5.83874500 6.93128290 5.30812370
3.17435870 8.05422020 5.05501250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3758871E+03 (-0.1428438E+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 = 1109.07960823
-Hartree energ DENC = -2899.73046590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24562940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00628576
eigenvalues EBANDS = -266.42619935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.88710462 eV
energy without entropy = 375.89339037 energy(sigma->0) = 375.88919987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3718832E+03 (-0.3597219E+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 = 1109.07960823
-Hartree energ DENC = -2899.73046590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24562940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00879870
eigenvalues EBANDS = -638.32452304
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.00386538 eV
energy without entropy = 3.99506668 energy(sigma->0) = 4.00093248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1004948E+03 (-0.1001551E+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 = 1109.07960823
-Hartree energ DENC = -2899.73046590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24562940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01503268
eigenvalues EBANDS = -738.82559339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49097099 eV
energy without entropy = -96.50600367 energy(sigma->0) = -96.49598188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4566478E+01 (-0.4553034E+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 = 1109.07960823
-Hartree energ DENC = -2899.73046590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24562940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01768128
eigenvalues EBANDS = -743.39472012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05744912 eV
energy without entropy = -101.07513040 energy(sigma->0) = -101.06334288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9094682E-01 (-0.9090550E-01)
number of electron 50.0000031 magnetization
augmentation part 2.6963880 magnetization
Broyden mixing:
rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01
rms(prec ) = 0.27701E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -2899.73046590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24562940
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01737321
eigenvalues EBANDS = -743.48535887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14839594 eV
energy without entropy = -101.16576915 energy(sigma->0) = -101.15418701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8603440E+01 (-0.3065455E+01)
number of electron 50.0000026 magnetization
augmentation part 2.1301247 magnetization
Broyden mixing:
rms(total) = 0.11898E+01 rms(broyden)= 0.11895E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1930
1.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3001.24299549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.03671225
PAW double counting = 3158.35584015 -3096.74098703
entropy T*S EENTRO = 0.01748785
eigenvalues EBANDS = -638.68577262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54495545 eV
energy without entropy = -92.56244330 energy(sigma->0) = -92.55078473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8584350E+00 (-0.1677364E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0437161 magnetization
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47958E+00
rms(prec ) = 0.58349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1112 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3027.76617804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20257825
PAW double counting = 4881.55090944 -4820.06399988
entropy T*S EENTRO = 0.01585377
eigenvalues EBANDS = -613.34044342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68652047 eV
energy without entropy = -91.70237423 energy(sigma->0) = -91.69180505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3741291E+00 (-0.5404563E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0626095 magnetization
Broyden mixing:
rms(total) = 0.16330E+00 rms(broyden)= 0.16329E+00
rms(prec ) = 0.22224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1939 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3043.44503345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49563569
PAW double counting = 5651.20942653 -5589.73459139
entropy T*S EENTRO = 0.01430826
eigenvalues EBANDS = -598.56689641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31239133 eV
energy without entropy = -91.32669959 energy(sigma->0) = -91.31716075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8180088E-01 (-0.1282369E-01)
number of electron 50.0000027 magnetization
augmentation part 2.0646372 magnetization
Broyden mixing:
rms(total) = 0.42349E-01 rms(broyden)= 0.42329E-01
rms(prec ) = 0.85372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5820
2.4446 1.0961 1.0961 1.6911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3059.20961769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48974246
PAW double counting = 5951.93414126 -5890.51320562
entropy T*S EENTRO = 0.01396551
eigenvalues EBANDS = -583.66037580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23059045 eV
energy without entropy = -91.24455597 energy(sigma->0) = -91.23524562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8964506E-02 (-0.4344380E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0543973 magnetization
Broyden mixing:
rms(total) = 0.29773E-01 rms(broyden)= 0.29761E-01
rms(prec ) = 0.52760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
2.5147 2.5147 0.9563 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3069.14871291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87835325
PAW double counting = 5965.95516128 -5904.54803971
entropy T*S EENTRO = 0.01400974
eigenvalues EBANDS = -574.08715702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22162595 eV
energy without entropy = -91.23563568 energy(sigma->0) = -91.22629586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4815049E-02 (-0.1359680E-02)
number of electron 50.0000027 magnetization
augmentation part 2.0620118 magnetization
Broyden mixing:
rms(total) = 0.15887E-01 rms(broyden)= 0.15879E-01
rms(prec ) = 0.30338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6515
2.7654 1.9510 1.9510 0.9431 1.1492 1.1492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3070.53995919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78172813
PAW double counting = 5878.00309525 -5816.54743574
entropy T*S EENTRO = 0.01406387
eigenvalues EBANDS = -572.65269275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22644100 eV
energy without entropy = -91.24050487 energy(sigma->0) = -91.23112896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2678959E-02 (-0.2585257E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0620910 magnetization
Broyden mixing:
rms(total) = 0.11682E-01 rms(broyden)= 0.11681E-01
rms(prec ) = 0.20119E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7764
3.5608 2.5631 1.9938 0.9593 1.0492 1.1544 1.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3073.28675379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87789955
PAW double counting = 5900.68042009 -5839.22379472
entropy T*S EENTRO = 0.01402163
eigenvalues EBANDS = -570.00567214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22911996 eV
energy without entropy = -91.24314159 energy(sigma->0) = -91.23379383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3804375E-02 (-0.2063075E-03)
number of electron 50.0000027 magnetization
augmentation part 2.0589021 magnetization
Broyden mixing:
rms(total) = 0.45804E-02 rms(broyden)= 0.45749E-02
rms(prec ) = 0.90272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8055
4.1427 2.4691 2.2990 0.9509 1.1553 1.1553 1.1359 1.1359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3075.17515368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90750378
PAW double counting = 5905.40767625 -5843.95309601
entropy T*S EENTRO = 0.01400387
eigenvalues EBANDS = -568.14861798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23292433 eV
energy without entropy = -91.24692820 energy(sigma->0) = -91.23759229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2653069E-02 (-0.3998773E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0590318 magnetization
Broyden mixing:
rms(total) = 0.30383E-02 rms(broyden)= 0.30374E-02
rms(prec ) = 0.56373E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9773
5.6594 2.6904 2.4819 1.5440 0.9215 1.1215 1.1215 1.1279 1.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3075.68983966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91311646
PAW double counting = 5908.76919376 -5847.31419682
entropy T*S EENTRO = 0.01405955
eigenvalues EBANDS = -567.64267012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23557740 eV
energy without entropy = -91.24963695 energy(sigma->0) = -91.24026392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2421248E-02 (-0.2426582E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0587152 magnetization
Broyden mixing:
rms(total) = 0.29233E-02 rms(broyden)= 0.29229E-02
rms(prec ) = 0.41251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9701
6.1681 2.7702 2.1655 2.1655 1.1470 1.1470 0.9445 0.9445 1.1242 1.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3075.96131355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91464857
PAW double counting = 5909.36386169 -5847.91115965
entropy T*S EENTRO = 0.01408473
eigenvalues EBANDS = -567.37287986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23799865 eV
energy without entropy = -91.25208338 energy(sigma->0) = -91.24269356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9627831E-03 (-0.1959584E-04)
number of electron 50.0000027 magnetization
augmentation part 2.0598299 magnetization
Broyden mixing:
rms(total) = 0.14410E-02 rms(broyden)= 0.14393E-02
rms(prec ) = 0.21728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0641
6.9260 3.3416 2.5847 1.9944 1.4118 1.1429 1.1429 0.9325 0.9325 1.1481
1.1481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3075.75532973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89815458
PAW double counting = 5901.95020690 -5840.49456596
entropy T*S EENTRO = 0.01406099
eigenvalues EBANDS = -567.56624764
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23896143 eV
energy without entropy = -91.25302242 energy(sigma->0) = -91.24364843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.5104914E-03 (-0.4276696E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0597298 magnetization
Broyden mixing:
rms(total) = 0.10929E-02 rms(broyden)= 0.10929E-02
rms(prec ) = 0.14103E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1026
7.3558 3.8422 2.6444 2.2722 1.8156 1.1339 1.1339 1.1016 1.1016 0.9257
0.9523 0.9523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3075.79418058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90057238
PAW double counting = 5904.42130131 -5842.96636016
entropy T*S EENTRO = 0.01406555
eigenvalues EBANDS = -567.52962986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23947192 eV
energy without entropy = -91.25353747 energy(sigma->0) = -91.24416044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.1883973E-03 (-0.2047158E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0595565 magnetization
Broyden mixing:
rms(total) = 0.43886E-03 rms(broyden)= 0.43874E-03
rms(prec ) = 0.57784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1358
7.6037 4.3941 2.6656 2.5133 1.8463 1.1482 1.1482 1.1584 1.1584 1.2577
0.9676 0.9676 0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3075.77630485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90010527
PAW double counting = 5904.88181731 -5843.42695645
entropy T*S EENTRO = 0.01406893
eigenvalues EBANDS = -567.54714996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23966032 eV
energy without entropy = -91.25372925 energy(sigma->0) = -91.24434996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6541027E-04 (-0.1001498E-05)
number of electron 50.0000027 magnetization
augmentation part 2.0593835 magnetization
Broyden mixing:
rms(total) = 0.25982E-03 rms(broyden)= 0.25955E-03
rms(prec ) = 0.35082E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1516
7.8483 4.7104 2.7182 2.5718 2.0147 2.0147 1.1246 1.1246 1.1095 1.1095
0.9251 0.9251 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3075.78369092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90084147
PAW double counting = 5905.60572121 -5844.15117821
entropy T*S EENTRO = 0.01406601
eigenvalues EBANDS = -567.54024472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23972573 eV
energy without entropy = -91.25379174 energy(sigma->0) = -91.24441440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2229605E-04 (-0.3016192E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0593757 magnetization
Broyden mixing:
rms(total) = 0.21756E-03 rms(broyden)= 0.21752E-03
rms(prec ) = 0.26801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0947
7.9351 4.7842 2.7998 2.7998 2.0026 2.0026 1.0516 1.0516 1.0920 1.0920
1.0703 1.0703 0.9087 0.9087 0.8500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3075.78422001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90084992
PAW double counting = 5905.63430673 -5844.17978111
entropy T*S EENTRO = 0.01406834
eigenvalues EBANDS = -567.53973132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23974803 eV
energy without entropy = -91.25381637 energy(sigma->0) = -91.24443747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4317481E-05 (-0.1025548E-06)
number of electron 50.0000027 magnetization
augmentation part 2.0593757 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.07960823
-Hartree energ DENC = -3075.77962942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90061156
PAW double counting = 5905.48482462 -5844.03023711
entropy T*S EENTRO = 0.01406917
eigenvalues EBANDS = -567.54415059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23975234 eV
energy without entropy = -91.25382151 energy(sigma->0) = -91.24444207
--------------------------------------------------------------------------------------------------------
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 -79.6877 2 -79.7231 3 -79.7067 4 -79.7982 5 -93.1376
6 -93.1749 7 -93.1589 8 -93.1461 9 -39.7049 10 -39.6309
11 -39.6665 12 -39.5942 13 -39.7645 14 -39.7636 15 -40.5093
16 -39.5923 17 -39.7405 18 -40.5646
E-fermi : -5.7173 XC(G=0): -2.5770 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3776 2.00000
2 -23.8296 2.00000
3 -23.7952 2.00000
4 -23.2575 2.00000
5 -14.2681 2.00000
6 -13.1428 2.00000
7 -12.9668 2.00000
8 -11.0651 2.00000
9 -10.4234 2.00000
10 -9.6601 2.00000
11 -9.6009 2.00000
12 -9.2537 2.00000
13 -9.1959 2.00000
14 -8.8615 2.00000
15 -8.7732 2.00000
16 -8.5594 2.00000
17 -8.1293 2.00000
18 -7.6755 2.00000
19 -7.5809 2.00000
20 -7.2171 2.00000
21 -6.9716 2.00000
22 -6.8600 2.00000
23 -6.2366 2.00149
24 -6.1737 2.00580
25 -5.8822 1.99219
26 0.1887 0.00000
27 0.3583 0.00000
28 0.4518 0.00000
29 0.5633 0.00000
30 0.7833 0.00000
31 1.2819 0.00000
32 1.3698 0.00000
33 1.5130 0.00000
34 1.5934 0.00000
35 1.7802 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3781 2.00000
2 -23.8300 2.00000
3 -23.7956 2.00000
4 -23.2579 2.00000
5 -14.2683 2.00000
6 -13.1432 2.00000
7 -12.9670 2.00000
8 -11.0656 2.00000
9 -10.4223 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.571 0.039 0.026 -0.001 -0.050 -0.033 0.002
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.055 -0.084 0.423 0.016 -0.024 0.080
------------------------ 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 253.59752 1194.68545 -339.20545 -54.50103 -102.69167 -718.20234
Hartree 923.78709 1655.35345 496.63474 -48.61655 -67.51905 -466.74041
E(xc) -204.58516 -204.06798 -204.89111 0.01118 -0.15427 -0.65393
Local -1754.10157 -3410.56608 -746.24294 105.57074 164.40966 1160.08568
n-local 15.39997 15.15593 14.35646 -0.09833 0.66488 1.28406
augment 7.47961 6.93411 7.99819 -0.06505 0.10181 0.70655
Kinetic 748.10529 732.11893 761.89403 -2.41813 4.95516 22.53261
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7841918 -2.8531262 -1.9230319 -0.1171632 -0.2334801 -0.9877644
in kB -4.4607690 -4.5712141 -3.0810382 -0.1877162 -0.3740765 -1.5825737
external PRESSURE = -4.0376737 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
-----------------------------------------------------------------------------------------------
-.337E+02 0.179E+03 0.658E+02 0.342E+02 -.191E+03 -.742E+02 -.359E+00 0.127E+02 0.837E+01 0.224E-03 -.334E-03 -.100E-03
-.170E+03 -.565E+02 0.131E+03 0.183E+03 0.610E+02 -.143E+03 -.130E+02 -.462E+01 0.123E+02 0.141E-03 0.204E-04 -.124E-03
0.848E+02 0.642E+02 -.207E+03 -.831E+02 -.707E+02 0.230E+03 -.174E+01 0.648E+01 -.222E+02 -.959E-04 -.194E-03 0.772E-03
0.117E+03 -.124E+03 0.544E+02 -.132E+03 0.126E+03 -.682E+02 0.151E+02 -.212E+01 0.139E+02 -.298E-04 0.347E-03 -.248E-04
0.112E+03 0.148E+03 -.114E+02 -.114E+03 -.150E+03 0.111E+02 0.241E+01 0.248E+01 0.164E+00 -.224E-04 0.414E-03 0.512E-03
-.162E+03 0.858E+02 0.399E+02 0.165E+03 -.879E+02 -.395E+02 -.353E+01 0.199E+01 -.267E+00 -.217E-04 -.193E-04 -.599E-05
0.104E+03 -.991E+02 -.135E+03 -.105E+03 0.101E+03 0.136E+03 0.105E+01 -.209E+01 -.143E+01 0.569E-04 -.649E-03 0.299E-03
-.667E+02 -.158E+03 0.660E+02 0.668E+02 0.162E+03 -.664E+02 0.186E-01 -.340E+01 -.429E-01 0.698E-04 0.811E-04 -.613E-04
0.876E+01 0.425E+02 -.278E+02 -.866E+01 -.452E+02 0.297E+02 -.626E-01 0.271E+01 -.177E+01 -.184E-04 -.646E-04 0.534E-04
0.444E+02 0.173E+02 0.278E+02 -.468E+02 -.174E+02 -.298E+02 0.240E+01 0.101E+00 0.202E+01 -.428E-04 -.910E-05 0.651E-05
-.280E+02 0.269E+02 0.395E+02 0.291E+02 -.283E+02 -.421E+02 -.106E+01 0.157E+01 0.256E+01 0.285E-04 -.434E-04 -.527E-04
-.440E+02 0.118E+02 -.291E+02 0.460E+02 -.120E+02 0.314E+02 -.206E+01 0.188E+00 -.236E+01 0.410E-04 -.210E-05 0.388E-04
0.507E+02 -.174E+02 -.116E+02 -.539E+02 0.181E+02 0.116E+02 0.316E+01 -.661E+00 0.926E-01 -.531E-04 -.157E-04 0.640E-04
-.973E+01 -.276E+02 -.474E+02 0.112E+02 0.290E+02 0.498E+02 -.152E+01 -.147E+01 -.239E+01 0.206E-04 0.283E-04 0.973E-04
0.257E-01 -.259E+02 0.179E+02 0.204E+01 0.296E+02 -.208E+02 -.207E+01 -.359E+01 0.292E+01 0.296E-04 0.144E-04 0.365E-04
0.567E+01 -.298E+02 0.458E+02 -.639E+01 0.311E+02 -.485E+02 0.103E+01 -.146E+01 0.263E+01 0.139E-04 0.711E-04 -.648E-04
-.336E+02 -.379E+02 -.189E+02 0.354E+02 0.398E+02 0.208E+02 -.181E+01 -.193E+01 -.179E+01 -.869E-05 0.658E-04 0.137E-04
0.214E+02 -.856E+01 -.896E+01 -.236E+02 0.506E+01 0.119E+02 0.215E+01 0.359E+01 -.290E+01 0.471E-04 0.587E-04 0.198E-04
-----------------------------------------------------------------------------------------------
-.575E-01 -.105E+02 -.973E+01 -.853E-13 -.746E-13 -.355E-13 0.651E-01 0.105E+02 0.975E+01 0.380E-03 -.230E-03 0.148E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70123 2.33001 4.92875 0.120854 0.072222 -0.097138
5.88415 4.67972 4.15318 -0.112214 -0.114373 -0.074888
3.16332 3.51799 6.79173 -0.061647 -0.071132 0.051499
3.60210 5.63839 5.20655 -0.172169 -0.074731 0.159055
3.30412 2.22183 5.78207 0.028839 0.013367 -0.085217
6.10084 3.08054 4.49245 -0.048739 -0.085495 0.078519
2.95449 5.14211 6.62585 -0.056057 -0.095361 0.191146
5.00492 6.03648 4.46708 0.117513 0.034844 -0.479698
3.33490 0.98672 6.59887 0.034512 -0.011289 0.097995
2.16021 2.18409 4.82285 0.058121 0.054956 0.018601
6.59905 2.35936 3.28849 -0.016318 0.165357 -0.005424
7.07679 2.99101 5.61756 -0.036411 -0.009767 -0.017442
1.50570 5.45005 6.58665 -0.078659 0.041046 0.021912
3.65915 5.82425 7.74289 -0.028244 -0.028134 0.085017
3.48462 8.58390 4.62502 -0.008902 0.145078 -0.011646
4.55218 6.71321 3.21744 0.310097 -0.157249 -0.041133
5.83875 6.93128 5.30812 0.017544 0.030148 0.094523
3.17436 8.05422 5.05501 -0.068120 0.090512 0.014319
-----------------------------------------------------------------------------------
total drift: 0.008008 0.002974 0.014356
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2397523440 eV
energy without entropy= -91.2538215149 energy(sigma->0) = -91.24444207
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.978 0.004 4.216
2 1.235 2.971 0.005 4.211
3 1.239 2.966 0.006 4.211
4 1.238 2.980 0.005 4.224
5 0.672 0.956 0.305 1.933
6 0.670 0.947 0.302 1.919
7 0.676 0.966 0.308 1.950
8 0.675 0.958 0.308 1.941
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 153.365
User time (sec): 152.613
System time (sec): 0.752
Elapsed time (sec): 153.524
Maximum memory used (kb): 888020.
Average memory used (kb): N/A
Minor page faults: 173579
Major page faults: 0
Voluntary context switches: 2381