iterations/neb0_image09_iter166_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 04:14:00
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 0.472 0.217 0.494- 6 1.64 5 1.64
2 0.567 0.452 0.400- 8 1.64 6 1.65
3 0.324 0.350 0.678- 7 1.65 5 1.65
4 0.374 0.579 0.542- 7 1.65 8 1.65
5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.510 0.598 0.452- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.336 0.097 0.672- 5 1.48
10 0.218 0.213 0.489- 5 1.49
11 0.659 0.229 0.325- 6 1.48
12 0.704 0.303 0.556- 6 1.49
13 0.154 0.540 0.659- 7 1.49
14 0.355 0.569 0.799- 7 1.49
15 0.319 0.902 0.424- 18 0.74
16 0.474 0.677 0.332- 8 1.49
17 0.615 0.665 0.534- 8 1.49
18 0.290 0.856 0.475- 15 0.74
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)
0.471897580 0.217074000 0.493922530
0.567043990 0.452380640 0.400455030
0.323530270 0.349593920 0.678034340
0.373947260 0.578744870 0.542420510
0.333892100 0.215589950 0.582840380
0.605512620 0.298564730 0.444591630
0.299045880 0.512199180 0.672899600
0.509914750 0.597831070 0.451764660
0.336017380 0.096831500 0.671937090
0.218457880 0.212982810 0.488812530
0.659455550 0.229008640 0.325094760
0.704471440 0.302603770 0.556249020
0.153826000 0.540440230 0.658541310
0.355019820 0.568620210 0.798656280
0.319461930 0.901864910 0.424265130
0.473791770 0.677350620 0.331556560
0.614517260 0.665082480 0.534032380
0.290282650 0.855754380 0.474983980
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)
0.47189758 0.21707400 0.49392253
0.56704399 0.45238064 0.40045503
0.32353027 0.34959392 0.67803434
0.37394726 0.57874487 0.54242051
0.33389210 0.21558995 0.58284038
0.60551262 0.29856473 0.44459163
0.29904588 0.51219918 0.67289960
0.50991475 0.59783107 0.45176466
0.33601738 0.09683150 0.67193709
0.21845788 0.21298281 0.48881253
0.65945555 0.22900864 0.32509476
0.70447144 0.30260377 0.55624902
0.15382600 0.54044023 0.65854131
0.35501982 0.56862021 0.79865628
0.31946193 0.90186491 0.42426513
0.47379177 0.67735062 0.33155656
0.61451726 0.66508248 0.53403238
0.29028265 0.85575438 0.47498398
position of ions in cartesian coordinates (Angst):
4.71897580 2.17074000 4.93922530
5.67043990 4.52380640 4.00455030
3.23530270 3.49593920 6.78034340
3.73947260 5.78744870 5.42420510
3.33892100 2.15589950 5.82840380
6.05512620 2.98564730 4.44591630
2.99045880 5.12199180 6.72899600
5.09914750 5.97831070 4.51764660
3.36017380 0.96831500 6.71937090
2.18457880 2.12982810 4.88812530
6.59455550 2.29008640 3.25094760
7.04471440 3.02603770 5.56249020
1.53826000 5.40440230 6.58541310
3.55019820 5.68620210 7.98656280
3.19461930 9.01864910 4.24265130
4.73791770 6.77350620 3.31556560
6.14517260 6.65082480 5.34032380
2.90282650 8.55754380 4.74983980
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3740998E+03 (-0.1428111E+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 = 1068.97432634
-Hartree energ DENC = -2860.52725008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05127589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01917414
eigenvalues EBANDS = -267.14258034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.09976394 eV
energy without entropy = 374.08058980 energy(sigma->0) = 374.09337256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708374E+03 (-0.3580540E+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 = 1068.97432634
-Hartree energ DENC = -2860.52725008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05127589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145566
eigenvalues EBANDS = -637.96226201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.26236379 eV
energy without entropy = 3.26090813 energy(sigma->0) = 3.26187857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1000707E+03 (-0.9974326E+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 = 1068.97432634
-Hartree energ DENC = -2860.52725008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05127589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01458678
eigenvalues EBANDS = -738.04613719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.80838026 eV
energy without entropy = -96.82296704 energy(sigma->0) = -96.81324252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4456172E+01 (-0.4445773E+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 = 1068.97432634
-Hartree energ DENC = -2860.52725008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05127589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01834528
eigenvalues EBANDS = -742.50606746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26455203 eV
energy without entropy = -101.28289731 energy(sigma->0) = -101.27066712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8671163E-01 (-0.8667218E-01)
number of electron 49.9999980 magnetization
augmentation part 2.7008719 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27731E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -2860.52725008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05127589
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01796677
eigenvalues EBANDS = -742.59240057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35126366 eV
energy without entropy = -101.36923043 energy(sigma->0) = -101.35725258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8672028E+01 (-0.3099190E+01)
number of electron 49.9999981 magnetization
augmentation part 2.1315418 magnetization
Broyden mixing:
rms(total) = 0.11907E+01 rms(broyden)= 0.11903E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -2962.53662518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89387201
PAW double counting = 3153.94989997 -3092.34107292
entropy T*S EENTRO = 0.01782010
eigenvalues EBANDS = -637.27260744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.67923593 eV
energy without entropy = -92.69705603 energy(sigma->0) = -92.68517596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8701529E+00 (-0.1721569E+00)
number of electron 49.9999982 magnetization
augmentation part 2.0460113 magnetization
Broyden mixing:
rms(total) = 0.47946E+00 rms(broyden)= 0.47940E+00
rms(prec ) = 0.58334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2754
1.1114 1.4394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -2988.82283620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07238354
PAW double counting = 4865.82858812 -4804.34329894
entropy T*S EENTRO = 0.01564465
eigenvalues EBANDS = -612.16904175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80908304 eV
energy without entropy = -91.82472769 energy(sigma->0) = -91.81429793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3763324E+00 (-0.5429801E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0645939 magnetization
Broyden mixing:
rms(total) = 0.16316E+00 rms(broyden)= 0.16315E+00
rms(prec ) = 0.22209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1950 1.1111 1.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3004.47915899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37951836
PAW double counting = 5633.24055526 -5571.76752608
entropy T*S EENTRO = 0.01426833
eigenvalues EBANDS = -597.42988509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43275068 eV
energy without entropy = -91.44701902 energy(sigma->0) = -91.43750679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8172517E-01 (-0.1316229E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0668306 magnetization
Broyden mixing:
rms(total) = 0.42447E-01 rms(broyden)= 0.42426E-01
rms(prec ) = 0.85308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
2.4338 1.0958 1.0958 1.6897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3020.22387450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38411887
PAW double counting = 5934.31243658 -5872.89209933
entropy T*S EENTRO = 0.01423749
eigenvalues EBANDS = -582.55532216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35102551 eV
energy without entropy = -91.36526300 energy(sigma->0) = -91.35577134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8303819E-02 (-0.4444777E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0563057 magnetization
Broyden mixing:
rms(total) = 0.29937E-01 rms(broyden)= 0.29925E-01
rms(prec ) = 0.52883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
2.4712 2.4712 0.9494 1.1599 1.1599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3030.05743306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76930145
PAW double counting = 5945.58037222 -5884.17502166
entropy T*S EENTRO = 0.01462281
eigenvalues EBANDS = -573.08404098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34272169 eV
energy without entropy = -91.35734450 energy(sigma->0) = -91.34759596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4366513E-02 (-0.1200251E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0631876 magnetization
Broyden mixing:
rms(total) = 0.13345E-01 rms(broyden)= 0.13337E-01
rms(prec ) = 0.29345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
2.7897 1.9939 1.8397 0.9521 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3031.28806620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68125602
PAW double counting = 5868.10934580 -5806.65813371
entropy T*S EENTRO = 0.01456576
eigenvalues EBANDS = -571.81553341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34708820 eV
energy without entropy = -91.36165397 energy(sigma->0) = -91.35194346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3080800E-02 (-0.2789374E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0638123 magnetization
Broyden mixing:
rms(total) = 0.11074E-01 rms(broyden)= 0.11073E-01
rms(prec ) = 0.19384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7755
3.5870 2.5466 2.0092 0.9875 0.9983 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3034.24711120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77620514
PAW double counting = 5882.44119897 -5820.98623066
entropy T*S EENTRO = 0.01452616
eigenvalues EBANDS = -568.95823495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35016900 eV
energy without entropy = -91.36469516 energy(sigma->0) = -91.35501106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3665171E-02 (-0.1480739E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0614403 magnetization
Broyden mixing:
rms(total) = 0.42991E-02 rms(broyden)= 0.42959E-02
rms(prec ) = 0.88058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8361
4.2708 2.5405 2.1508 1.3850 0.9499 1.0598 1.1661 1.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3035.91544695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79390850
PAW double counting = 5883.90271601 -5822.44872814
entropy T*S EENTRO = 0.01457629
eigenvalues EBANDS = -567.31033742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35383418 eV
energy without entropy = -91.36841046 energy(sigma->0) = -91.35869294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3249491E-02 (-0.6073772E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0610509 magnetization
Broyden mixing:
rms(total) = 0.32826E-02 rms(broyden)= 0.32804E-02
rms(prec ) = 0.55300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9044
5.4147 2.6573 2.3215 1.4878 0.9225 1.0893 1.0893 1.0786 1.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3036.50419695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79920905
PAW double counting = 5889.36921940 -5827.91614184
entropy T*S EENTRO = 0.01461807
eigenvalues EBANDS = -566.72926892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35708367 eV
energy without entropy = -91.37170173 energy(sigma->0) = -91.36195636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1438972E-02 (-0.1353029E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0606343 magnetization
Broyden mixing:
rms(total) = 0.32288E-02 rms(broyden)= 0.32284E-02
rms(prec ) = 0.46277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
6.1917 2.8010 2.3114 2.0012 1.2045 1.2045 0.9590 0.9590 1.1269 1.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3036.70924922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80346615
PAW double counting = 5891.06855563 -5829.61703399
entropy T*S EENTRO = 0.01460003
eigenvalues EBANDS = -566.52833877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35852264 eV
energy without entropy = -91.37312267 energy(sigma->0) = -91.36338932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1408293E-02 (-0.3338532E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0617699 magnetization
Broyden mixing:
rms(total) = 0.18213E-02 rms(broyden)= 0.18187E-02
rms(prec ) = 0.25750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0144
6.8463 3.2136 2.5491 1.9751 1.1603 1.1603 1.2264 0.9505 0.9505 1.0631
1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3036.55551177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78894722
PAW double counting = 5884.18623699 -5822.73194304
entropy T*S EENTRO = 0.01456901
eigenvalues EBANDS = -566.67170688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35993093 eV
energy without entropy = -91.37449995 energy(sigma->0) = -91.36478727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3308795E-03 (-0.5485895E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0617193 magnetization
Broyden mixing:
rms(total) = 0.11821E-02 rms(broyden)= 0.11818E-02
rms(prec ) = 0.15639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9920
7.0498 3.3780 2.5690 2.1742 1.5866 1.1039 1.1039 1.1315 1.1315 0.9401
0.9401 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3036.58146431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79025206
PAW double counting = 5885.67900018 -5824.22539617
entropy T*S EENTRO = 0.01458846
eigenvalues EBANDS = -566.64671957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36026181 eV
energy without entropy = -91.37485027 energy(sigma->0) = -91.36512463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2250149E-03 (-0.3972043E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0616282 magnetization
Broyden mixing:
rms(total) = 0.10119E-02 rms(broyden)= 0.10114E-02
rms(prec ) = 0.12793E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0250
7.2454 4.0798 2.6124 2.4236 1.7941 1.1609 1.1609 1.0840 1.0840 0.9252
0.8893 0.9326 0.9326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3036.54902602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78871282
PAW double counting = 5885.06737378 -5823.61364876
entropy T*S EENTRO = 0.01459439
eigenvalues EBANDS = -566.67797057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36048683 eV
energy without entropy = -91.37508122 energy(sigma->0) = -91.36535162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8776212E-04 (-0.9371146E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0614746 magnetization
Broyden mixing:
rms(total) = 0.48040E-03 rms(broyden)= 0.48024E-03
rms(prec ) = 0.63425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0236
7.5584 4.3138 2.7101 2.3499 1.9026 1.0413 1.0413 1.1785 1.1785 1.1288
1.1288 0.9425 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3036.55609284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78947721
PAW double counting = 5885.82894348 -5824.37552156
entropy T*S EENTRO = 0.01459192
eigenvalues EBANDS = -566.67145033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36057459 eV
energy without entropy = -91.37516651 energy(sigma->0) = -91.36543856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3336116E-04 (-0.1126609E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0613994 magnetization
Broyden mixing:
rms(total) = 0.27463E-03 rms(broyden)= 0.27400E-03
rms(prec ) = 0.36952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
7.7231 4.4869 2.6232 2.6232 1.8450 1.0009 1.0009 1.2019 1.2019 1.2708
1.1581 1.1581 0.9316 0.9316 0.7991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3036.56239939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79007897
PAW double counting = 5886.03862964 -5824.58525106
entropy T*S EENTRO = 0.01458517
eigenvalues EBANDS = -566.66572880
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36060795 eV
energy without entropy = -91.37519312 energy(sigma->0) = -91.36546967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.1716972E-04 (-0.3083639E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0614062 magnetization
Broyden mixing:
rms(total) = 0.28362E-03 rms(broyden)= 0.28358E-03
rms(prec ) = 0.36118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9898
7.8663 4.6636 2.6692 2.6692 1.8465 1.8465 1.0244 1.0244 1.1933 1.1933
1.1169 1.1169 0.9032 0.9032 0.8998 0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3036.55443381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78964563
PAW double counting = 5885.96488727 -5824.51147048
entropy T*S EENTRO = 0.01458623
eigenvalues EBANDS = -566.67331750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36062512 eV
energy without entropy = -91.37521135 energy(sigma->0) = -91.36548720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.6452513E-05 (-0.9788217E-07)
number of electron 49.9999982 magnetization
augmentation part 2.0614062 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.97432634
-Hartree energ DENC = -3036.55406746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78962830
PAW double counting = 5886.04251867 -5824.58910874
entropy T*S EENTRO = 0.01458775
eigenvalues EBANDS = -566.67366763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36063157 eV
energy without entropy = -91.37521933 energy(sigma->0) = -91.36549416
--------------------------------------------------------------------------------------------------------
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 -79.6989 2 -79.7004 3 -79.7244 4 -79.7485 5 -93.1390
6 -93.1425 7 -93.1723 8 -93.1546 9 -39.6858 10 -39.6481
11 -39.6902 12 -39.6479 13 -39.7021 14 -39.7094 15 -40.4572
16 -39.6779 17 -39.6600 18 -40.4622
E-fermi : -5.7251 XC(G=0): -2.5997 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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
13.682 -16.765 -0.038 -0.019 0.002 0.048 0.024 -0.002
-16.765 20.572 0.049 0.025 -0.002 -0.061 -0.031 0.003
-0.038 0.049 -10.247 0.013 -0.038 12.658 -0.018 0.050
-0.019 0.025 0.013 -10.255 0.065 -0.018 12.668 -0.087
0.002 -0.002 -0.038 0.065 -10.348 0.050 -0.087 12.792
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0.024 -0.031 -0.018 12.668 -0.087 0.024 -15.568 0.117
-0.002 0.003 0.050 -0.087 12.792 -0.068 0.117 -15.735
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.134 0.066 -0.007 0.054 0.027 -0.003
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0.134 0.124 2.262 -0.030 0.075 0.276 -0.019 0.051
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-0.003 -0.001 0.051 -0.088 0.415 0.015 -0.025 0.078
------------------------ 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 105.84681 1220.32327 -257.19787 -44.39172 -48.83143 -737.83137
Hartree 808.62452 1673.82197 554.10777 -37.37404 -30.46262 -476.32419
E(xc) -204.56686 -203.99502 -204.72872 0.02783 -0.11419 -0.67457
Local -1494.05172 -3453.24570 -883.95424 83.26569 74.97990 1188.15559
n-local 14.95578 14.28193 14.92938 -0.38250 0.35719 1.02366
augment 7.63796 6.98138 7.91593 0.01661 0.07013 0.79791
Kinetic 750.98516 731.50772 758.19486 -1.14385 4.07220 24.71582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0352929 -2.7913986 -3.1998298 0.0180133 0.0711919 -0.1371428
in kB -4.8630775 -4.4723156 -5.1266948 0.0288605 0.1140621 -0.2197271
external PRESSURE = -4.8206959 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.183E+03 0.581E+02 0.354E+02 -.199E+03 -.660E+02 -.767E+00 0.156E+02 0.794E+01 0.490E-04 0.145E-03 0.196E-03
-.124E+03 -.441E+02 0.167E+03 0.128E+03 0.456E+02 -.186E+03 -.348E+01 -.149E+01 0.190E+02 0.159E-03 0.227E-03 -.482E-03
0.796E+02 0.582E+02 -.191E+03 -.768E+02 -.639E+02 0.210E+03 -.281E+01 0.576E+01 -.196E+02 -.372E-04 -.498E-04 0.592E-03
0.892E+02 -.156E+03 0.156E+02 -.101E+03 0.165E+03 -.236E+02 0.122E+02 -.928E+01 0.806E+01 -.159E-03 0.312E-03 -.477E-04
0.113E+03 0.140E+03 -.189E+02 -.115E+03 -.143E+03 0.187E+02 0.260E+01 0.226E+01 0.196E+00 -.665E-03 0.253E-03 0.746E-03
-.167E+03 0.794E+02 0.398E+02 0.171E+03 -.806E+02 -.397E+02 -.323E+01 0.126E+01 -.114E+00 0.531E-03 0.722E-03 -.343E-03
0.107E+03 -.917E+02 -.130E+03 -.109E+03 0.933E+02 0.133E+03 0.186E+01 -.155E+01 -.231E+01 0.191E-03 -.165E-03 -.837E-04
-.761E+02 -.155E+03 0.581E+02 0.778E+02 0.158E+03 -.587E+02 -.176E+01 -.301E+01 0.585E+00 -.156E-03 -.259E-03 0.325E-04
0.881E+01 0.411E+02 -.307E+02 -.876E+01 -.437E+02 0.326E+02 -.475E-01 0.257E+01 -.193E+01 -.579E-04 -.712E-04 0.794E-04
0.455E+02 0.155E+02 0.266E+02 -.479E+02 -.156E+02 -.286E+02 0.245E+01 0.614E-01 0.200E+01 -.872E-04 0.135E-06 0.201E-04
-.294E+02 0.261E+02 0.393E+02 0.306E+02 -.276E+02 -.419E+02 -.117E+01 0.151E+01 0.260E+01 0.682E-04 -.975E-05 -.103E-03
-.454E+02 0.816E+01 -.283E+02 0.475E+02 -.808E+01 0.306E+02 -.208E+01 -.761E-01 -.234E+01 0.784E-04 0.473E-04 0.551E-04
0.509E+02 -.162E+02 -.854E+01 -.540E+02 0.168E+02 0.823E+01 0.312E+01 -.606E+00 0.314E+00 -.333E-04 0.175E-05 0.490E-04
-.583E+01 -.240E+02 -.485E+02 0.703E+01 0.252E+02 0.512E+02 -.120E+01 -.120E+01 -.270E+01 0.155E-04 0.320E-04 0.554E-04
0.146E+01 -.132E+02 0.234E+02 0.627E+00 0.165E+02 -.271E+02 -.201E+01 -.316E+01 0.351E+01 0.348E-04 -.218E-04 0.299E-04
0.271E+01 -.324E+02 0.423E+02 -.348E+01 0.341E+02 -.448E+02 0.788E+00 -.172E+01 0.260E+01 0.123E-04 0.375E-04 -.475E-04
-.393E+02 -.326E+02 -.186E+02 0.415E+02 0.340E+02 0.204E+02 -.221E+01 -.142E+01 -.173E+01 -.126E-04 0.121E-04 0.180E-04
0.202E+02 0.409E+01 -.779E+01 -.223E+02 -.741E+01 0.114E+02 0.202E+01 0.320E+01 -.349E+01 0.507E-04 -.166E-06 0.332E-04
-----------------------------------------------------------------------------------------------
-.426E+01 -.871E+01 -.126E+02 0.426E-13 -.409E-13 -.338E-13 0.424E+01 0.870E+01 0.126E+02 -.188E-04 0.121E-02 0.800E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71898 2.17074 4.93923 -0.000737 -0.042093 0.022356
5.67044 4.52381 4.00455 0.013758 -0.014233 0.025853
3.23530 3.49594 6.78034 0.018164 0.001913 -0.001814
3.73947 5.78745 5.42421 0.001152 -0.006734 0.032891
3.33892 2.15590 5.82840 -0.008072 -0.008681 -0.004268
6.05513 2.98565 4.44592 -0.006505 0.021008 -0.029419
2.99046 5.12199 6.72900 0.018392 0.023353 -0.038246
5.09915 5.97831 4.51765 -0.005783 0.004398 -0.003801
3.36017 0.96832 6.71937 0.007990 0.021407 0.006887
2.18458 2.12983 4.88813 -0.011650 -0.021115 -0.005678
6.59456 2.29009 3.25095 -0.000160 0.011622 0.002354
7.04471 3.02604 5.56249 -0.017505 0.007288 -0.020250
1.53826 5.40440 6.58541 -0.011772 0.008189 0.005413
3.55020 5.68620 7.98656 0.004041 0.010532 -0.019312
3.19462 9.01865 4.24265 0.078006 0.151201 -0.152455
4.73792 6.77351 3.31557 0.018860 -0.045586 0.034464
6.14517 6.65082 5.34032 -0.006965 -0.002765 0.001549
2.90283 8.55754 4.74984 -0.091212 -0.119703 0.143476
-----------------------------------------------------------------------------------
total drift: -0.021078 -0.007799 0.020669
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3606315722 eV
energy without entropy= -91.3752193262 energy(sigma->0) = -91.36549416
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.978 0.005 4.217
2 1.236 2.972 0.005 4.213
3 1.237 2.970 0.005 4.212
4 1.235 2.975 0.005 4.214
5 0.673 0.956 0.305 1.934
6 0.671 0.955 0.306 1.933
7 0.673 0.955 0.305 1.933
8 0.672 0.954 0.304 1.930
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 0.152 0.001 0.000 0.152
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 0.160
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 158.595
User time (sec): 157.763
System time (sec): 0.832
Elapsed time (sec): 158.722
Maximum memory used (kb): 891124.
Average memory used (kb): N/A
Minor page faults: 157783
Major page faults: 0
Voluntary context switches: 2769