./iterations/neb0_image08_iter175_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 04:39:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.589 0.458 0.411- 8 1.64 6 1.65
3 0.314 0.348 0.681- 7 1.65 5 1.65
4 0.377 0.569 0.539- 7 1.64 8 1.65
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.512 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.331 0.097 0.659- 5 1.49
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.48
14 0.363 0.568 0.795- 7 1.49
15 0.316 0.895 0.467- 18 0.75
16 0.469 0.666 0.325- 8 1.48
17 0.606 0.684 0.528- 8 1.49
18 0.273 0.836 0.452- 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)
0.471056750 0.228148530 0.493011090
0.588776790 0.458337830 0.411209250
0.314163480 0.347883040 0.680561820
0.376930710 0.569252300 0.539009020
0.330018470 0.220867240 0.576791410
0.612164920 0.300115310 0.450060450
0.300654530 0.511842130 0.672687550
0.512140020 0.598360730 0.449863730
0.330516270 0.096969610 0.658783000
0.218277630 0.221995510 0.478097660
0.663089420 0.230889190 0.329331450
0.708153510 0.290573250 0.563821070
0.157403550 0.549190220 0.661208350
0.363493170 0.567885760 0.795015480
0.315773520 0.895119920 0.466652110
0.468772210 0.665576450 0.324818110
0.606154720 0.683815400 0.527759920
0.272546610 0.835695450 0.452376310
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)
0.47105675 0.22814853 0.49301109
0.58877679 0.45833783 0.41120925
0.31416348 0.34788304 0.68056182
0.37693071 0.56925230 0.53900902
0.33001847 0.22086724 0.57679141
0.61216492 0.30011531 0.45006045
0.30065453 0.51184213 0.67268755
0.51214002 0.59836073 0.44986373
0.33051627 0.09696961 0.65878300
0.21827763 0.22199551 0.47809766
0.66308942 0.23088919 0.32933145
0.70815351 0.29057325 0.56382107
0.15740355 0.54919022 0.66120835
0.36349317 0.56788576 0.79501548
0.31577352 0.89511992 0.46665211
0.46877221 0.66557645 0.32481811
0.60615472 0.68381540 0.52775992
0.27254661 0.83569545 0.45237631
position of ions in cartesian coordinates (Angst):
4.71056750 2.28148530 4.93011090
5.88776790 4.58337830 4.11209250
3.14163480 3.47883040 6.80561820
3.76930710 5.69252300 5.39009020
3.30018470 2.20867240 5.76791410
6.12164920 3.00115310 4.50060450
3.00654530 5.11842130 6.72687550
5.12140020 5.98360730 4.49863730
3.30516270 0.96969610 6.58783000
2.18277630 2.21995510 4.78097660
6.63089420 2.30889190 3.29331450
7.08153510 2.90573250 5.63821070
1.57403550 5.49190220 6.61208350
3.63493170 5.67885760 7.95015480
3.15773520 8.95119920 4.66652110
4.68772210 6.65576450 3.24818110
6.06154720 6.83815400 5.27759920
2.72546610 8.35695450 4.52376310
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4052 (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) : 0.3738605E+03 (-0.1428068E+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 = 1069.39085077
-Hartree energ DENC = -2860.84485013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05919014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00779925
eigenvalues EBANDS = -267.47731410
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.86049393 eV
energy without entropy = 373.85269467 energy(sigma->0) = 373.85789418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3702875E+03 (-0.3581525E+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 = 1069.39085077
-Hartree energ DENC = -2860.84485013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05919014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00160056
eigenvalues EBANDS = -637.75858954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.57301979 eV
energy without entropy = 3.57141923 energy(sigma->0) = 3.57248627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003096E+03 (-0.1000040E+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 = 1069.39085077
-Hartree energ DENC = -2860.84485013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05919014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01483218
eigenvalues EBANDS = -738.08143656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73659560 eV
energy without entropy = -96.75142778 energy(sigma->0) = -96.74153966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4506601E+01 (-0.4493876E+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 = 1069.39085077
-Hartree energ DENC = -2860.84485013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05919014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01776928
eigenvalues EBANDS = -742.59097468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24319662 eV
energy without entropy = -101.26096590 energy(sigma->0) = -101.24911971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8851434E-01 (-0.8845795E-01)
number of electron 50.0000153 magnetization
augmentation part 2.7015143 magnetization
Broyden mixing:
rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01
rms(prec ) = 0.27733E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -2860.84485013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05919014
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01744049
eigenvalues EBANDS = -742.67916023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33171096 eV
energy without entropy = -101.34915145 energy(sigma->0) = -101.33752446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8674109E+01 (-0.3094577E+01)
number of electron 50.0000129 magnetization
augmentation part 2.1324804 magnetization
Broyden mixing:
rms(total) = 0.11875E+01 rms(broyden)= 0.11871E+01
rms(prec ) = 0.13201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -2962.73285845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90223671
PAW double counting = 3155.60409571 -3093.99616122
entropy T*S EENTRO = 0.02057011
eigenvalues EBANDS = -637.48148682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65760199 eV
energy without entropy = -92.67817210 energy(sigma->0) = -92.66445869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8695075E+00 (-0.1728284E+00)
number of electron 50.0000127 magnetization
augmentation part 2.0468341 magnetization
Broyden mixing:
rms(total) = 0.47918E+00 rms(broyden)= 0.47911E+00
rms(prec ) = 0.58269E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
1.1158 1.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -2989.15234615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08899310
PAW double counting = 4867.29649048 -4805.81406647
entropy T*S EENTRO = 0.01737035
eigenvalues EBANDS = -612.25053776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78809447 eV
energy without entropy = -91.80546482 energy(sigma->0) = -91.79388459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3754995E+00 (-0.5478567E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0657930 magnetization
Broyden mixing:
rms(total) = 0.16109E+00 rms(broyden)= 0.16108E+00
rms(prec ) = 0.21954E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4721
2.1924 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3004.74382515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39708223
PAW double counting = 5638.36518173 -5576.89513960
entropy T*S EENTRO = 0.01502824
eigenvalues EBANDS = -597.57692435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41259493 eV
energy without entropy = -91.42762317 energy(sigma->0) = -91.41760434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7965869E-01 (-0.1297613E-01)
number of electron 50.0000129 magnetization
augmentation part 2.0680330 magnetization
Broyden mixing:
rms(total) = 0.42067E-01 rms(broyden)= 0.42046E-01
rms(prec ) = 0.84314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5774
2.4333 1.0982 1.0982 1.6798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3020.32069652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39382991
PAW double counting = 5936.00674800 -5874.59002102
entropy T*S EENTRO = 0.01491433
eigenvalues EBANDS = -582.86371291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33293624 eV
energy without entropy = -91.34785056 energy(sigma->0) = -91.33790768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8086666E-02 (-0.4374113E-02)
number of electron 50.0000128 magnetization
augmentation part 2.0575006 magnetization
Broyden mixing:
rms(total) = 0.29857E-01 rms(broyden)= 0.29845E-01
rms(prec ) = 0.52291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6549
2.4937 2.4937 0.9545 1.1664 1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3030.10400243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78146916
PAW double counting = 5950.03131480 -5888.62981823
entropy T*S EENTRO = 0.01545690
eigenvalues EBANDS = -573.44527175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32484957 eV
energy without entropy = -91.34030647 energy(sigma->0) = -91.33000187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4683752E-02 (-0.1258096E-02)
number of electron 50.0000128 magnetization
augmentation part 2.0644816 magnetization
Broyden mixing:
rms(total) = 0.14004E-01 rms(broyden)= 0.13996E-01
rms(prec ) = 0.29137E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6584
2.8007 1.9298 1.9298 0.9559 1.1672 1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3031.32567902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69045896
PAW double counting = 5869.77377106 -5808.32582230
entropy T*S EENTRO = 0.01541155
eigenvalues EBANDS = -572.18367554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32953332 eV
energy without entropy = -91.34494487 energy(sigma->0) = -91.33467051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2981017E-02 (-0.2758438E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0644893 magnetization
Broyden mixing:
rms(total) = 0.98545E-02 rms(broyden)= 0.98537E-02
rms(prec ) = 0.18336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7569
3.4841 2.4555 2.1163 1.1557 1.1557 0.9657 0.9657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3034.25567492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79437807
PAW double counting = 5890.67174701 -5829.22260004
entropy T*S EENTRO = 0.01538016
eigenvalues EBANDS = -569.36174659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33251434 eV
energy without entropy = -91.34789449 energy(sigma->0) = -91.33764106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3313185E-02 (-0.1274485E-03)
number of electron 50.0000128 magnetization
augmentation part 2.0628132 magnetization
Broyden mixing:
rms(total) = 0.45958E-02 rms(broyden)= 0.45936E-02
rms(prec ) = 0.91890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7966
3.8964 2.3620 2.2776 0.9424 1.2456 1.2456 1.2016 1.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3035.80153405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80611208
PAW double counting = 5887.28157219 -5825.83140831
entropy T*S EENTRO = 0.01545333
eigenvalues EBANDS = -567.83202474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33582752 eV
energy without entropy = -91.35128086 energy(sigma->0) = -91.34097863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.3502071E-02 (-0.9439617E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0630556 magnetization
Broyden mixing:
rms(total) = 0.42974E-02 rms(broyden)= 0.42950E-02
rms(prec ) = 0.65915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8588
5.1944 2.6264 2.2865 1.3586 0.9255 1.1075 1.1075 1.0613 1.0613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3036.31194386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80342744
PAW double counting = 5890.78900305 -5829.33931428
entropy T*S EENTRO = 0.01553786
eigenvalues EBANDS = -567.32204179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33932959 eV
energy without entropy = -91.35486745 energy(sigma->0) = -91.34450888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8843253E-03 (-0.2489701E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0620490 magnetization
Broyden mixing:
rms(total) = 0.34996E-02 rms(broyden)= 0.34987E-02
rms(prec ) = 0.50719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8685
5.7495 2.7353 2.1138 1.9472 1.1376 1.1376 0.9436 0.9436 0.9883 0.9883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3036.57642551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81335785
PAW double counting = 5894.97920729 -5833.53215165
entropy T*S EENTRO = 0.01552064
eigenvalues EBANDS = -567.06572451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34021392 eV
energy without entropy = -91.35573456 energy(sigma->0) = -91.34538747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1133844E-02 (-0.2517561E-04)
number of electron 50.0000128 magnetization
augmentation part 2.0625975 magnetization
Broyden mixing:
rms(total) = 0.11924E-02 rms(broyden)= 0.11899E-02
rms(prec ) = 0.22961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
6.8126 3.1431 2.5489 1.9586 1.1646 1.1646 1.2216 0.9548 0.9548 0.9795
0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3036.51679294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80397479
PAW double counting = 5890.43895043 -5828.99023665
entropy T*S EENTRO = 0.01548779
eigenvalues EBANDS = -567.11873316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34134776 eV
energy without entropy = -91.35683556 energy(sigma->0) = -91.34651036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7964492E-03 (-0.7808663E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0627654 magnetization
Broyden mixing:
rms(total) = 0.13712E-02 rms(broyden)= 0.13710E-02
rms(prec ) = 0.18310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
7.0601 3.6087 2.5797 2.1681 1.8156 1.1479 1.1479 0.9585 0.9585 0.9300
1.0073 1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3036.51174775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80279308
PAW double counting = 5890.82808469 -5829.37905522
entropy T*S EENTRO = 0.01548105
eigenvalues EBANDS = -567.12370203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34214421 eV
energy without entropy = -91.35762526 energy(sigma->0) = -91.34730456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2907804E-03 (-0.3901151E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0628755 magnetization
Broyden mixing:
rms(total) = 0.84268E-03 rms(broyden)= 0.84233E-03
rms(prec ) = 0.10680E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0343
7.2260 4.0312 2.5351 2.5351 1.7822 1.0202 1.0202 1.1652 1.1652 1.0725
1.0725 0.9105 0.9105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3036.45444041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79973997
PAW double counting = 5889.47281081 -5828.02313437
entropy T*S EENTRO = 0.01549347
eigenvalues EBANDS = -567.17890643
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34243499 eV
energy without entropy = -91.35792846 energy(sigma->0) = -91.34759948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.8055257E-04 (-0.2158524E-05)
number of electron 50.0000128 magnetization
augmentation part 2.0626522 magnetization
Broyden mixing:
rms(total) = 0.63393E-03 rms(broyden)= 0.63345E-03
rms(prec ) = 0.79882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0510
7.6831 4.4635 2.7322 2.5135 1.7230 1.5941 1.0111 1.0111 1.1720 1.1720
0.9652 0.9652 0.8537 0.8537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3036.47305394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80079269
PAW double counting = 5890.21330923 -5828.76417969
entropy T*S EENTRO = 0.01550254
eigenvalues EBANDS = -567.16088835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34251555 eV
energy without entropy = -91.35801809 energy(sigma->0) = -91.34768306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.2854071E-04 (-0.4149030E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0625837 magnetization
Broyden mixing:
rms(total) = 0.48046E-03 rms(broyden)= 0.48040E-03
rms(prec ) = 0.60706E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0057
7.7215 4.5952 2.6401 2.6133 1.9072 1.0487 1.0487 1.3984 1.1591 1.1591
0.9518 0.9494 0.9494 0.9716 0.9716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3036.48073286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80138550
PAW double counting = 5890.74481870 -5829.29581254
entropy T*S EENTRO = 0.01549945
eigenvalues EBANDS = -567.15370431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34254409 eV
energy without entropy = -91.35804354 energy(sigma->0) = -91.34771057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1184436E-04 (-0.3401940E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0625839 magnetization
Broyden mixing:
rms(total) = 0.17569E-03 rms(broyden)= 0.17541E-03
rms(prec ) = 0.22861E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9912
7.8672 4.7194 2.6712 2.6712 1.9082 1.7467 1.0574 1.0574 1.1449 1.1449
1.1327 1.1327 0.9493 0.9493 0.9066 0.8008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3036.47786202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80137830
PAW double counting = 5890.59543785 -5829.14639908
entropy T*S EENTRO = 0.01549411
eigenvalues EBANDS = -567.15660707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34255593 eV
energy without entropy = -91.35805004 energy(sigma->0) = -91.34772063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.6954032E-05 (-0.1812896E-06)
number of electron 50.0000128 magnetization
augmentation part 2.0625839 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.39085077
-Hartree energ DENC = -3036.47493161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80122639
PAW double counting = 5890.48157792 -5829.03250933
entropy T*S EENTRO = 0.01549232
eigenvalues EBANDS = -567.15942055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34256289 eV
energy without entropy = -91.35805520 energy(sigma->0) = -91.34772699
--------------------------------------------------------------------------------------------------------
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 -79.7169 2 -79.7203 3 -79.7194 4 -79.7626 5 -93.1515
6 -93.1593 7 -93.1678 8 -93.1659 9 -39.6837 10 -39.6539
11 -39.6866 12 -39.6575 13 -39.7097 14 -39.7250 15 -40.4556
16 -39.6800 17 -39.6562 18 -40.4591
E-fermi : -5.7194 XC(G=0): -2.6025 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3297 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
13.686 -16.770 -0.031 -0.020 -0.000 0.039 0.025 0.000
-16.770 20.578 0.040 0.026 0.000 -0.050 -0.032 -0.000
-0.031 0.040 -10.246 0.011 -0.038 12.657 -0.015 0.051
-0.020 0.026 0.011 -10.253 0.061 -0.015 12.665 -0.082
-0.000 0.000 -0.038 0.061 -10.360 0.051 -0.082 12.809
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0.025 -0.032 -0.015 12.665 -0.082 0.020 -15.565 0.110
0.000 -0.000 0.051 -0.082 12.809 -0.068 0.110 -15.758
total augmentation occupancy for first ion, spin component: 1
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0.000 0.000 0.052 -0.083 0.427 0.015 -0.023 0.082
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 227.34750 1160.48997 -318.44866 -20.72623 -46.30789 -729.47587
Hartree 901.06784 1625.93762 509.46345 -24.45402 -34.64793 -474.53280
E(xc) -204.46729 -204.00537 -204.84886 0.11047 -0.01070 -0.61453
Local -1704.33723 -3345.41475 -781.84105 49.31204 80.82652 1180.61609
n-local 14.53925 14.25815 15.23759 -0.82799 0.06514 0.94004
augment 7.57164 7.02864 7.97198 -0.01261 0.01724 0.75975
Kinetic 747.49133 731.51762 761.82588 -3.46127 0.27177 22.25629
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2539172 -2.6550719 -3.1066159 -0.0596186 0.2141445 -0.0510257
in kB -5.2133524 -4.2538960 -4.9773496 -0.0955195 0.3430975 -0.0817521
external PRESSURE = -4.8148660 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
-----------------------------------------------------------------------------------------------
-.292E+02 0.176E+03 0.633E+02 0.291E+02 -.189E+03 -.715E+02 0.715E-01 0.129E+02 0.825E+01 0.833E-04 -.335E-03 -.669E-04
-.156E+03 -.515E+02 0.142E+03 0.167E+03 0.547E+02 -.158E+03 -.103E+02 -.325E+01 0.154E+02 0.920E-04 0.259E-03 -.348E-03
0.930E+02 0.649E+02 -.196E+03 -.933E+02 -.722E+02 0.217E+03 0.292E+00 0.730E+01 -.216E+02 -.753E-04 0.502E-04 0.388E-03
0.885E+02 -.146E+03 0.235E+02 -.100E+03 0.152E+03 -.325E+02 0.118E+02 -.588E+01 0.903E+01 -.404E-04 0.248E-03 0.116E-03
0.113E+03 0.141E+03 -.670E+01 -.115E+03 -.144E+03 0.643E+01 0.262E+01 0.234E+01 0.251E+00 -.367E-03 0.185E-04 0.406E-03
-.163E+03 0.878E+02 0.354E+02 0.166E+03 -.896E+02 -.355E+02 -.320E+01 0.178E+01 0.555E-01 0.255E-03 0.682E-03 -.281E-03
0.101E+03 -.978E+02 -.132E+03 -.103E+03 0.996E+02 0.134E+03 0.158E+01 -.176E+01 -.228E+01 0.215E-03 0.872E-04 -.172E-03
-.643E+02 -.158E+03 0.646E+02 0.656E+02 0.161E+03 -.655E+02 -.131E+01 -.326E+01 0.894E+00 -.112E-03 -.425E-03 0.578E-04
0.946E+01 0.424E+02 -.278E+02 -.946E+01 -.451E+02 0.296E+02 -.121E-01 0.267E+01 -.178E+01 -.231E-04 -.649E-04 0.444E-04
0.442E+02 0.149E+02 0.291E+02 -.466E+02 -.148E+02 -.312E+02 0.236E+01 -.126E-01 0.209E+01 -.345E-04 -.113E-04 0.130E-04
-.283E+02 0.269E+02 0.396E+02 0.295E+02 -.284E+02 -.423E+02 -.110E+01 0.151E+01 0.264E+01 0.127E-04 -.681E-05 -.591E-04
-.436E+02 0.121E+02 -.294E+02 0.456E+02 -.123E+02 0.318E+02 -.203E+01 0.213E+00 -.239E+01 0.288E-04 0.321E-04 0.326E-04
0.498E+02 -.190E+02 -.953E+01 -.529E+02 0.198E+02 0.928E+01 0.309E+01 -.805E+00 0.250E+00 0.146E-04 0.637E-05 0.474E-04
-.814E+01 -.244E+02 -.483E+02 0.951E+01 0.256E+02 0.510E+02 -.135E+01 -.120E+01 -.264E+01 0.107E-04 0.336E-04 0.216E-04
-.230E+01 -.175E+02 0.270E+01 0.527E+01 0.216E+02 -.172E+01 -.293E+01 -.402E+01 -.965E+00 0.321E-04 -.254E-04 0.246E-04
0.558E+01 -.302E+02 0.444E+02 -.651E+01 0.317E+02 -.472E+02 0.948E+00 -.147E+01 0.271E+01 0.196E-04 0.103E-04 -.121E-04
-.354E+02 -.367E+02 -.169E+02 0.373E+02 0.385E+02 0.185E+02 -.200E+01 -.181E+01 -.164E+01 -.603E-04 -.715E-05 -.504E-05
0.248E+02 0.555E+01 0.116E+02 -.278E+02 -.965E+01 -.126E+02 0.294E+01 0.404E+01 0.971E+00 0.703E-04 0.160E-04 0.346E-04
-----------------------------------------------------------------------------------------------
-.139E+01 -.922E+01 -.925E+01 0.782E-13 0.000E+00 0.249E-13 0.141E+01 0.924E+01 0.925E+01 0.121E-03 0.568E-03 0.241E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71057 2.28149 4.93011 -0.021259 0.009450 0.031360
5.88777 4.58338 4.11209 -0.023071 -0.072851 0.037396
3.14163 3.47883 6.80562 0.036094 0.016082 -0.063650
3.76931 5.69252 5.39009 0.058011 0.007754 -0.025342
3.30018 2.20867 5.76791 0.027880 -0.086915 -0.015536
6.12165 3.00115 4.50060 -0.048119 0.014084 -0.005761
3.00655 5.11842 6.72688 0.018519 0.042302 -0.022594
5.12140 5.98361 4.49864 -0.025596 0.054521 0.058906
3.30516 0.96970 6.58783 -0.007540 0.013464 -0.001397
2.18278 2.21996 4.78098 0.013501 0.001467 0.020752
6.63089 2.30889 3.29331 0.022075 -0.008315 -0.037196
7.08154 2.90573 5.63821 -0.019906 0.032592 -0.012752
1.57404 5.49190 6.61208 -0.033161 0.010413 -0.000141
3.63493 5.67886 7.95015 0.012523 0.006179 0.041255
3.15774 8.95120 4.66652 0.039862 0.083585 0.014592
4.68772 6.65576 3.24818 0.022228 -0.051142 -0.025977
6.06155 6.83815 5.27760 -0.017525 -0.012895 0.024348
2.72547 8.35695 4.52376 -0.054515 -0.059776 -0.018263
-----------------------------------------------------------------------------------
total drift: 0.025296 0.020361 0.006142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3425628853 eV
energy without entropy= -91.3580552025 energy(sigma->0) = -91.34772699
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.236 2.974 0.005 4.214
3 1.239 2.966 0.006 4.210
4 1.234 2.977 0.005 4.216
5 0.672 0.955 0.305 1.932
6 0.671 0.954 0.306 1.931
7 0.674 0.958 0.305 1.937
8 0.672 0.954 0.306 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 158.912
User time (sec): 158.072
System time (sec): 0.840
Elapsed time (sec): 159.163
Maximum memory used (kb): 886140.
Average memory used (kb): N/A
Minor page faults: 159042
Major page faults: 0
Voluntary context switches: 2745