iterations/neb0_image04_iter73_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 2024.09.29 23:52:59
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 0.468 0.230 0.485- 5 1.64 6 1.65
2 0.520 0.481 0.403- 6 1.64 8 1.65
3 0.325 0.362 0.675- 7 1.64 5 1.65
4 0.341 0.607 0.577- 18 0.97 7 1.65
5 0.331 0.232 0.575- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.586 0.335 0.438- 12 1.48 11 1.48 2 1.64 1 1.65
7 0.279 0.517 0.700- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.522 0.646 0.405- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.330 0.112 0.664- 5 1.49
10 0.214 0.234 0.483- 5 1.49
11 0.651 0.278 0.317- 6 1.48
12 0.682 0.350 0.550- 6 1.48
13 0.130 0.529 0.700- 7 1.49
14 0.338 0.562 0.829- 7 1.49
15 0.397 0.729 0.393- 8 1.50
16 0.587 0.683 0.275- 8 1.50
17 0.605 0.695 0.519- 8 1.49
18 0.304 0.690 0.542- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467607890 0.230340420 0.484593130
0.519830120 0.481003630 0.403459010
0.325186200 0.362010420 0.675267770
0.341082790 0.607293360 0.576857160
0.330673480 0.231530320 0.574899460
0.586203560 0.335187950 0.438057540
0.279216380 0.517326680 0.700173650
0.521998270 0.646191270 0.404682090
0.329614590 0.112363410 0.664151300
0.213514900 0.234232830 0.483045970
0.651178520 0.278254470 0.317340920
0.681879780 0.350231020 0.550150700
0.130497340 0.528728110 0.700265490
0.338143730 0.562010970 0.829287140
0.396929800 0.728545530 0.392545160
0.587261540 0.682851660 0.275006230
0.604948570 0.694579890 0.519148400
0.304318660 0.689836020 0.542126860
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)
0.46760789 0.23034042 0.48459313
0.51983012 0.48100363 0.40345901
0.32518620 0.36201042 0.67526777
0.34108279 0.60729336 0.57685716
0.33067348 0.23153032 0.57489946
0.58620356 0.33518795 0.43805754
0.27921638 0.51732668 0.70017365
0.52199827 0.64619127 0.40468209
0.32961459 0.11236341 0.66415130
0.21351490 0.23423283 0.48304597
0.65117852 0.27825447 0.31734092
0.68187978 0.35023102 0.55015070
0.13049734 0.52872811 0.70026549
0.33814373 0.56201097 0.82928714
0.39692980 0.72854553 0.39254516
0.58726154 0.68285166 0.27500623
0.60494857 0.69457989 0.51914840
0.30431866 0.68983602 0.54212686
position of ions in cartesian coordinates (Angst):
4.67607890 2.30340420 4.84593130
5.19830120 4.81003630 4.03459010
3.25186200 3.62010420 6.75267770
3.41082790 6.07293360 5.76857160
3.30673480 2.31530320 5.74899460
5.86203560 3.35187950 4.38057540
2.79216380 5.17326680 7.00173650
5.21998270 6.46191270 4.04682090
3.29614590 1.12363410 6.64151300
2.13514900 2.34232830 4.83045970
6.51178520 2.78254470 3.17340920
6.81879780 3.50231020 5.50150700
1.30497340 5.28728110 7.00265490
3.38143730 5.62010970 8.29287140
3.96929800 7.28545530 3.92545160
5.87261540 6.82851660 2.75006230
6.04948570 6.94579890 5.19148400
3.04318660 6.89836020 5.42126860
--------------------------------------------------------------------------------------------------------
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 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3710212E+03 (-0.1431642E+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 = 1056.91641291
-Hartree energ DENC = -2849.26494245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28889069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01059519
eigenvalues EBANDS = -269.63337628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.02120768 eV
energy without entropy = 371.03180287 energy(sigma->0) = 371.02473941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3664564E+03 (-0.3536795E+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 = 1056.91641291
-Hartree energ DENC = -2849.26494245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28889069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00370601
eigenvalues EBANDS = -636.10406416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.56482100 eV
energy without entropy = 4.56111498 energy(sigma->0) = 4.56358566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9991044E+02 (-0.9960032E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -2849.26494245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28889069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02829739
eigenvalues EBANDS = -736.03909637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.34561984 eV
energy without entropy = -95.37391723 energy(sigma->0) = -95.35505231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4407271E+01 (-0.4395525E+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 = 1056.91641291
-Hartree energ DENC = -2849.26494245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28889069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03574466
eigenvalues EBANDS = -740.45381456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.75289075 eV
energy without entropy = -99.78863542 energy(sigma->0) = -99.76480564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8538503E-01 (-0.8534546E-01)
number of electron 49.9999999 magnetization
augmentation part 2.6746124 magnetization
Broyden mixing:
rms(total) = 0.22189E+01 rms(broyden)= 0.22179E+01
rms(prec ) = 0.27252E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -2849.26494245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.28889069
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03539626
eigenvalues EBANDS = -740.53885118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.83827578 eV
energy without entropy = -99.87367204 energy(sigma->0) = -99.85007453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8483391E+01 (-0.3002374E+01)
number of electron 50.0000000 magnetization
augmentation part 2.1210366 magnetization
Broyden mixing:
rms(total) = 0.11574E+01 rms(broyden)= 0.11571E+01
rms(prec ) = 0.12935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
1.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -2951.36114738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92252540
PAW double counting = 3101.58585656 -3039.99135723
entropy T*S EENTRO = 0.02229784
eigenvalues EBANDS = -635.08462391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35488461 eV
energy without entropy = -91.37718245 energy(sigma->0) = -91.36231723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8526206E+00 (-0.1725611E+00)
number of electron 50.0000001 magnetization
augmentation part 2.0330081 magnetization
Broyden mixing:
rms(total) = 0.47914E+00 rms(broyden)= 0.47907E+00
rms(prec ) = 0.58833E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.1274 1.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -2978.19056254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02483550
PAW double counting = 4723.70934816 -4662.24459147
entropy T*S EENTRO = 0.01818724
eigenvalues EBANDS = -609.37104497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50226397 eV
energy without entropy = -90.52045121 energy(sigma->0) = -90.50832639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3990211E+00 (-0.5610710E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0545999 magnetization
Broyden mixing:
rms(total) = 0.16478E+00 rms(broyden)= 0.16477E+00
rms(prec ) = 0.22972E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.1882 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -2993.59504493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.26617115
PAW double counting = 5433.47054087 -5372.01182006
entropy T*S EENTRO = 0.01663732
eigenvalues EBANDS = -594.80129127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10324282 eV
energy without entropy = -90.11988014 energy(sigma->0) = -90.10878859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9374217E-01 (-0.1356295E-01)
number of electron 50.0000000 magnetization
augmentation part 2.0584157 magnetization
Broyden mixing:
rms(total) = 0.43442E-01 rms(broyden)= 0.43419E-01
rms(prec ) = 0.90884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.4086 1.1099 1.1099 1.5212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3009.81070626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27451563
PAW double counting = 5720.47880498 -5659.07208894
entropy T*S EENTRO = 0.01472639
eigenvalues EBANDS = -579.44631656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00950066 eV
energy without entropy = -90.02422704 energy(sigma->0) = -90.01440945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9192530E-02 (-0.5530241E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0465219 magnetization
Broyden mixing:
rms(total) = 0.34282E-01 rms(broyden)= 0.34268E-01
rms(prec ) = 0.58161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
2.4104 2.4104 0.9372 1.1516 1.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3019.80627327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68183447
PAW double counting = 5757.23257268 -5695.84151921
entropy T*S EENTRO = 0.01338765
eigenvalues EBANDS = -569.83187454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00030813 eV
energy without entropy = -90.01369578 energy(sigma->0) = -90.00477068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.4037633E-02 (-0.1202886E-02)
number of electron 50.0000000 magnetization
augmentation part 2.0523952 magnetization
Broyden mixing:
rms(total) = 0.13073E-01 rms(broyden)= 0.13068E-01
rms(prec ) = 0.31278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
2.7244 2.1111 0.9630 1.3604 1.1821 1.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3020.75191753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59042032
PAW double counting = 5686.13456216 -5624.69640021
entropy T*S EENTRO = 0.01346954
eigenvalues EBANDS = -568.84604414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00434576 eV
energy without entropy = -90.01781530 energy(sigma->0) = -90.00883561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2513484E-02 (-0.3981525E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0537224 magnetization
Broyden mixing:
rms(total) = 0.12410E-01 rms(broyden)= 0.12407E-01
rms(prec ) = 0.22717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
2.7084 2.7084 0.9493 1.2219 1.2219 1.1347 1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3023.41620114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67925894
PAW double counting = 5695.85426587 -5634.41083312
entropy T*S EENTRO = 0.01338073
eigenvalues EBANDS = -566.27829463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00685924 eV
energy without entropy = -90.02023998 energy(sigma->0) = -90.01131949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3859491E-02 (-0.1597395E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0518124 magnetization
Broyden mixing:
rms(total) = 0.65940E-02 rms(broyden)= 0.65922E-02
rms(prec ) = 0.13385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
4.0821 2.5111 2.2183 0.9322 1.0647 1.0647 1.0896 1.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3024.54984863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67766557
PAW double counting = 5686.65054950 -5625.20475047
entropy T*S EENTRO = 0.01306534
eigenvalues EBANDS = -565.14896414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01071873 eV
energy without entropy = -90.02378407 energy(sigma->0) = -90.01507385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3127939E-02 (-0.1002117E-03)
number of electron 50.0000000 magnetization
augmentation part 2.0509248 magnetization
Broyden mixing:
rms(total) = 0.51822E-02 rms(broyden)= 0.51807E-02
rms(prec ) = 0.82985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7685
4.7165 2.4825 2.4124 1.1622 1.1622 1.1394 0.9029 0.9694 0.9694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3025.91423977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71313331
PAW double counting = 5697.28651484 -5635.84062401
entropy T*S EENTRO = 0.01299676
eigenvalues EBANDS = -563.82319191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01384667 eV
energy without entropy = -90.02684344 energy(sigma->0) = -90.01817893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2652830E-02 (-0.3885249E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0506516 magnetization
Broyden mixing:
rms(total) = 0.34169E-02 rms(broyden)= 0.34162E-02
rms(prec ) = 0.52588E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8661
5.8214 2.7319 2.2151 1.7184 1.0862 1.0862 1.1176 1.1176 0.9305 0.8361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3026.21965470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71460779
PAW double counting = 5695.65963060 -5634.21600030
entropy T*S EENTRO = 0.01305052
eigenvalues EBANDS = -563.51969752
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01649950 eV
energy without entropy = -90.02955002 energy(sigma->0) = -90.02084968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1288651E-02 (-0.3864910E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0519427 magnetization
Broyden mixing:
rms(total) = 0.28933E-02 rms(broyden)= 0.28912E-02
rms(prec ) = 0.40187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9644
6.2586 3.1915 2.5714 1.9621 1.1199 1.1199 1.1781 1.1781 1.1861 0.9213
0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3026.07897860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69938285
PAW double counting = 5691.37629843 -5629.93000862
entropy T*S EENTRO = 0.01309158
eigenvalues EBANDS = -563.64913789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01778816 eV
energy without entropy = -90.03087973 energy(sigma->0) = -90.02215201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.8390313E-03 (-0.1898035E-04)
number of electron 50.0000000 magnetization
augmentation part 2.0517647 magnetization
Broyden mixing:
rms(total) = 0.12891E-02 rms(broyden)= 0.12881E-02
rms(prec ) = 0.17037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9807
6.8813 3.5307 2.5238 2.2005 1.0965 1.0965 1.4185 1.1457 1.1457 0.9457
0.9457 0.8380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3026.13237655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69999219
PAW double counting = 5694.31244841 -5632.86715250
entropy T*S EENTRO = 0.01302982
eigenvalues EBANDS = -563.59613267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01862719 eV
energy without entropy = -90.03165701 energy(sigma->0) = -90.02297046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2306700E-03 (-0.3196759E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0517136 magnetization
Broyden mixing:
rms(total) = 0.64757E-03 rms(broyden)= 0.64733E-03
rms(prec ) = 0.86833E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0798
7.3458 4.1835 2.6142 2.6142 1.8911 1.0853 1.0853 1.1585 1.1585 1.0474
1.0474 0.9033 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3026.09492172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69793943
PAW double counting = 5694.24377241 -5632.79841773
entropy T*S EENTRO = 0.01305289
eigenvalues EBANDS = -563.63184723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01885786 eV
energy without entropy = -90.03191074 energy(sigma->0) = -90.02320882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.1546345E-03 (-0.2810556E-05)
number of electron 50.0000000 magnetization
augmentation part 2.0515522 magnetization
Broyden mixing:
rms(total) = 0.42372E-03 rms(broyden)= 0.42348E-03
rms(prec ) = 0.52258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9978
7.4512 4.3372 2.6356 2.4943 1.8849 1.0844 1.0844 1.1641 1.1641 1.0921
1.0634 0.9178 0.9178 0.6771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3026.08733204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69828201
PAW double counting = 5695.45759458 -5634.01231444
entropy T*S EENTRO = 0.01305811
eigenvalues EBANDS = -563.63986482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01901249 eV
energy without entropy = -90.03207060 energy(sigma->0) = -90.02336520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1236169E-04 (-0.1503904E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0515442 magnetization
Broyden mixing:
rms(total) = 0.33111E-03 rms(broyden)= 0.33109E-03
rms(prec ) = 0.40652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0579
7.6474 4.5335 2.5895 2.1825 2.1825 2.1819 1.0998 1.0998 1.1765 1.1765
1.2026 0.9932 0.9932 0.9403 0.8700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3026.08939314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69834401
PAW double counting = 5695.39452725 -5633.94924685
entropy T*S EENTRO = 0.01305272
eigenvalues EBANDS = -563.63787294
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01902485 eV
energy without entropy = -90.03207757 energy(sigma->0) = -90.02337576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3554390E-04 (-0.6601517E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0516133 magnetization
Broyden mixing:
rms(total) = 0.25677E-03 rms(broyden)= 0.25661E-03
rms(prec ) = 0.33166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9965
7.7717 4.6617 2.8064 2.4018 2.4018 1.7029 1.0849 1.0849 1.1560 1.1560
1.0838 1.0838 0.9648 0.9648 0.8092 0.8092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3026.08781441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69816606
PAW double counting = 5694.69069497 -5633.24529223
entropy T*S EENTRO = 0.01304586
eigenvalues EBANDS = -563.63942476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01906040 eV
energy without entropy = -90.03210626 energy(sigma->0) = -90.02340902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2031708E-05 (-0.1005394E-06)
number of electron 50.0000000 magnetization
augmentation part 2.0516133 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1056.91641291
-Hartree energ DENC = -3026.08957590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69834164
PAW double counting = 5694.80496216 -5633.35957651
entropy T*S EENTRO = 0.01304994
eigenvalues EBANDS = -563.63782787
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01906243 eV
energy without entropy = -90.03211237 energy(sigma->0) = -90.02341241
--------------------------------------------------------------------------------------------------------
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 -79.6064 2 -79.4459 3 -79.7518 4 -80.0613 5 -93.1238
6 -93.0102 7 -93.1952 8 -92.5944 9 -39.6534 10 -39.6518
11 -39.6056 12 -39.5642 13 -39.7711 14 -39.6928 15 -39.6435
16 -38.9745 17 -39.4391 18 -44.3482
E-fermi : -5.5721 XC(G=0): -2.6159 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5781 2.00000
2 -24.0165 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.742 20.543 0.062 0.028 -0.013 -0.078 -0.035 0.016
-0.049 0.062 -10.243 0.015 -0.041 12.652 -0.020 0.055
-0.022 0.028 0.015 -10.238 0.062 -0.020 12.645 -0.083
0.010 -0.013 -0.041 0.062 -10.317 0.055 -0.083 12.750
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0.027 -0.035 -0.020 12.645 -0.083 0.027 -15.537 0.112
-0.013 0.016 0.055 -0.083 12.750 -0.073 0.112 -15.678
total augmentation occupancy for first ion, spin component: 1
3.004 0.569 0.171 0.075 -0.037 0.069 0.030 -0.015
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0.171 0.159 2.285 -0.033 0.080 0.294 -0.022 0.056
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-0.015 -0.007 0.056 -0.085 0.395 0.016 -0.023 0.072
------------------------ 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 -65.06725 1235.60409 -113.62258 -61.38934 -109.91473 -689.24062
Hartree 709.40785 1615.71951 700.96451 -32.20693 -58.33836 -492.21783
E(xc) -204.49988 -203.54332 -204.56562 -0.07269 -0.24153 -0.51145
Local -1232.35234 -3393.15521 -1182.51453 85.84847 158.71124 1169.66522
n-local 15.04919 15.85035 16.22229 -1.41485 0.12432 1.02345
augment 7.96203 5.97082 8.11369 0.66681 0.51410 0.31153
Kinetic 760.04766 712.45725 766.18444 9.46149 8.68338 9.70136
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9196807 -3.5634532 -1.6847435 0.8929557 -0.4615878 -1.2683464
in kB -3.0756688 -5.7092839 -2.6992578 1.4306733 -0.7395455 -2.0321159
external PRESSURE = -3.8280702 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
-----------------------------------------------------------------------------------------------
-.485E+02 0.200E+03 0.672E+02 0.526E+02 -.219E+03 -.761E+02 -.412E+01 0.199E+02 0.888E+01 -.199E-03 0.425E-03 0.959E-04
-.502E+02 -.356E+02 0.140E+03 0.376E+02 0.323E+02 -.147E+03 0.125E+02 0.326E+01 0.707E+01 0.203E-03 0.106E-03 -.257E-03
0.527E+02 0.719E+02 -.173E+03 -.446E+02 -.779E+02 0.188E+03 -.814E+01 0.618E+01 -.149E+02 -.557E-03 -.680E-05 -.214E-03
0.420E+02 -.136E+03 -.109E+02 -.162E+02 0.119E+03 0.138E+01 -.258E+02 0.162E+02 0.969E+01 -.181E-03 -.127E-03 0.348E-03
0.113E+03 0.144E+03 -.107E+02 -.116E+03 -.146E+03 0.104E+02 0.245E+01 0.226E+01 0.422E+00 -.874E-03 -.162E-03 0.313E-03
-.172E+03 0.613E+02 0.459E+02 0.176E+03 -.616E+02 -.456E+02 -.398E+01 0.540E+00 -.374E+00 0.220E-03 0.140E-02 -.542E-03
0.107E+03 -.661E+02 -.147E+03 -.110E+03 0.678E+02 0.149E+03 0.203E+01 -.198E+01 -.205E+01 -.278E-03 0.131E-04 0.350E-03
-.514E+02 -.147E+03 0.592E+02 0.555E+02 0.152E+03 -.617E+02 -.357E+01 -.493E+01 0.204E+01 0.465E-04 -.833E-03 -.196E-03
0.951E+01 0.425E+02 -.283E+02 -.950E+01 -.450E+02 0.301E+02 0.189E-01 0.252E+01 -.193E+01 -.863E-04 -.111E-04 -.301E-04
0.458E+02 0.160E+02 0.269E+02 -.483E+02 -.159E+02 -.289E+02 0.247E+01 -.570E-01 0.196E+01 -.199E-04 -.170E-04 0.576E-04
-.324E+02 0.217E+02 0.394E+02 0.338E+02 -.229E+02 -.421E+02 -.140E+01 0.123E+01 0.261E+01 0.356E-04 0.313E-04 -.135E-04
-.468E+02 0.390E+01 -.281E+02 0.490E+02 -.355E+01 0.307E+02 -.205E+01 -.319E+00 -.243E+01 0.311E-04 0.472E-04 -.648E-04
0.508E+02 -.954E+01 -.138E+02 -.540E+02 0.976E+01 0.139E+02 0.313E+01 -.225E+00 -.770E-02 0.405E-04 -.225E-04 0.441E-04
-.666E+01 -.188E+02 -.489E+02 0.792E+01 0.197E+02 0.516E+02 -.128E+01 -.963E+00 -.277E+01 -.665E-04 0.410E-05 -.194E-04
0.209E+02 -.373E+02 0.250E+02 -.232E+02 0.388E+02 -.255E+02 0.234E+01 -.171E+01 0.399E+00 0.110E-03 -.408E-05 -.338E-04
-.217E+02 -.224E+02 0.385E+02 0.232E+02 0.231E+02 -.411E+02 -.127E+01 -.749E+00 0.264E+01 -.371E-04 -.345E-04 0.655E-04
-.352E+02 -.288E+02 -.219E+02 0.368E+02 0.298E+02 0.242E+02 -.172E+01 -.992E+00 -.236E+01 -.607E-04 -.303E-04 -.978E-04
0.481E+02 -.926E+02 0.287E+02 -.513E+02 0.998E+02 -.318E+02 0.299E+01 -.717E+01 0.320E+01 -.751E-04 0.225E-03 -.697E-04
-----------------------------------------------------------------------------------------------
0.254E+02 -.330E+02 -.121E+02 0.000E+00 0.142E-13 0.604E-13 -.254E+02 0.330E+02 0.121E+02 -.175E-02 0.100E-02 -.265E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67608 2.30340 4.84593 0.043724 0.035419 0.002344
5.19830 4.81004 4.03459 -0.149183 -0.047441 -0.111326
3.25186 3.62010 6.75268 -0.001901 0.158158 0.011012
3.41083 6.07293 5.76857 0.064217 -0.019133 0.146708
3.30673 2.31530 5.74899 -0.073800 -0.014804 0.123240
5.86204 3.35188 4.38058 -0.246740 0.181580 -0.027687
2.79216 5.17327 7.00174 -0.180767 -0.205510 0.309062
5.21998 6.46191 4.04682 0.562311 0.190570 -0.430007
3.29615 1.12363 6.64151 0.029297 -0.033561 -0.116141
2.13515 2.34233 4.83046 -0.028817 -0.018550 0.003234
6.51179 2.78254 3.17341 -0.022320 -0.014486 -0.029323
6.81880 3.50231 5.50151 0.147129 0.032759 0.099840
1.30497 5.28728 7.00265 -0.015316 -0.004970 0.020931
3.38144 5.62011 8.29287 -0.025466 -0.070569 0.003823
3.96930 7.28546 3.92545 0.018497 -0.187739 -0.143373
5.87262 6.82852 2.75006 0.222553 -0.017208 0.035728
6.04949 6.94580 5.19148 -0.098348 0.041797 -0.049921
3.04319 6.89836 5.42127 -0.245071 -0.006312 0.151858
-----------------------------------------------------------------------------------
total drift: 0.010936 0.018772 -0.012519
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0190624284 eV
energy without entropy= -90.0321123721 energy(sigma->0) = -90.02341241
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.969 0.005 4.212
2 1.231 2.979 0.004 4.214
3 1.235 2.976 0.005 4.216
4 1.243 2.970 0.009 4.222
5 0.672 0.956 0.306 1.934
6 0.671 0.957 0.307 1.934
7 0.674 0.964 0.304 1.941
8 0.678 0.956 0.210 1.845
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
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): 159.809
User time (sec): 159.001
System time (sec): 0.808
Elapsed time (sec): 160.312
Maximum memory used (kb): 892468.
Average memory used (kb): N/A
Minor page faults: 170850
Major page faults: 0
Voluntary context switches: 4542