iterations/neb0_image09_iter255_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 08:24:27
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 0.214 0.495- 5 1.64 6 1.64
2 0.571 0.450 0.407- 6 1.64 8 1.65
3 0.323 0.350 0.674- 7 1.64 5 1.65
4 0.375 0.580 0.541- 8 1.64 7 1.65
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.295 0.446- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.334 0.098 0.673- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.294 0.557- 6 1.49
13 0.156 0.545 0.660- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.314 0.917 0.435- 18 0.75
16 0.476 0.672 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.278 0.859 0.465- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472408780 0.213933060 0.494654470
0.570535760 0.450202380 0.407299320
0.322770480 0.350481740 0.674355660
0.375125610 0.580416720 0.541483640
0.333326890 0.214722300 0.581637320
0.606736830 0.294977480 0.446087050
0.300528560 0.513111320 0.672175550
0.511867160 0.597120870 0.452471050
0.334099820 0.097805220 0.672846690
0.219147280 0.210096330 0.486169920
0.658867720 0.228481740 0.323997500
0.706406190 0.293559520 0.556976640
0.155843540 0.544589330 0.659607910
0.359304870 0.566955620 0.797681530
0.314481140 0.917324860 0.434953150
0.475808640 0.672330990 0.329755740
0.615143350 0.667409330 0.533748700
0.277683550 0.858999120 0.465155800
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)
0.47240878 0.21393306 0.49465447
0.57053576 0.45020238 0.40729932
0.32277048 0.35048174 0.67435566
0.37512561 0.58041672 0.54148364
0.33332689 0.21472230 0.58163732
0.60673683 0.29497748 0.44608705
0.30052856 0.51311132 0.67217555
0.51186716 0.59712087 0.45247105
0.33409982 0.09780522 0.67284669
0.21914728 0.21009633 0.48616992
0.65886772 0.22848174 0.32399750
0.70640619 0.29355952 0.55697664
0.15584354 0.54458933 0.65960791
0.35930487 0.56695562 0.79768153
0.31448114 0.91732486 0.43495315
0.47580864 0.67233099 0.32975574
0.61514335 0.66740933 0.53374870
0.27768355 0.85899912 0.46515580
position of ions in cartesian coordinates (Angst):
4.72408780 2.13933060 4.94654470
5.70535760 4.50202380 4.07299320
3.22770480 3.50481740 6.74355660
3.75125610 5.80416720 5.41483640
3.33326890 2.14722300 5.81637320
6.06736830 2.94977480 4.46087050
3.00528560 5.13111320 6.72175550
5.11867160 5.97120870 4.52471050
3.34099820 0.97805220 6.72846690
2.19147280 2.10096330 4.86169920
6.58867720 2.28481740 3.23997500
7.06406190 2.93559520 5.56976640
1.55843540 5.44589330 6.59607910
3.59304870 5.66955620 7.97681530
3.14481140 9.17324860 4.34953150
4.75808640 6.72330990 3.29755740
6.15143350 6.67409330 5.33748700
2.77683550 8.58999120 4.65155800
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1351
Maximum index for augmentation-charges 4069 (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) : 0.3741602E+03 (-0.1428163E+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 = 1068.73894276
-Hartree energ DENC = -2859.98042737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05463089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02034312
eigenvalues EBANDS = -267.39809371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.16021369 eV
energy without entropy = 374.13987057 energy(sigma->0) = 374.15343265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708668E+03 (-0.3582241E+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 = 1068.73894276
-Hartree energ DENC = -2859.98042737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05463089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145369
eigenvalues EBANDS = -638.24601541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.29340255 eV
energy without entropy = 3.29194887 energy(sigma->0) = 3.29291799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000635E+03 (-0.9973561E+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 = 1068.73894276
-Hartree energ DENC = -2859.98042737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05463089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01422641
eigenvalues EBANDS = -738.32226443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77007375 eV
energy without entropy = -96.78430015 energy(sigma->0) = -96.77481588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4516104E+01 (-0.4505550E+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 = 1068.73894276
-Hartree energ DENC = -2859.98042737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05463089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01752362
eigenvalues EBANDS = -742.84166551
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28617761 eV
energy without entropy = -101.30370123 energy(sigma->0) = -101.29201882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8839507E-01 (-0.8835786E-01)
number of electron 49.9999980 magnetization
augmentation part 2.7036104 magnetization
Broyden mixing:
rms(total) = 0.22727E+01 rms(broyden)= 0.22718E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -2859.98042737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05463089
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01718604
eigenvalues EBANDS = -742.92972301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37457268 eV
energy without entropy = -101.39175873 energy(sigma->0) = -101.38030136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8692004E+01 (-0.3102680E+01)
number of electron 49.9999980 magnetization
augmentation part 2.1346163 magnetization
Broyden mixing:
rms(total) = 0.11914E+01 rms(broyden)= 0.11911E+01
rms(prec ) = 0.13238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
1.1892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -2962.18374981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90413874
PAW double counting = 3159.31514768 -3097.71326555
entropy T*S EENTRO = 0.01769300
eigenvalues EBANDS = -637.39662632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68256829 eV
energy without entropy = -92.70026129 energy(sigma->0) = -92.68846596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8709572E+00 (-0.1718996E+00)
number of electron 49.9999981 magnetization
augmentation part 2.0486438 magnetization
Broyden mixing:
rms(total) = 0.47954E+00 rms(broyden)= 0.47947E+00
rms(prec ) = 0.58316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1140 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -2988.62451651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09159019
PAW double counting = 4879.92642557 -4818.45164791
entropy T*S EENTRO = 0.01545487
eigenvalues EBANDS = -612.14301127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81161110 eV
energy without entropy = -91.82706597 energy(sigma->0) = -91.81676273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759570E+00 (-0.5424672E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0672302 magnetization
Broyden mixing:
rms(total) = 0.16270E+00 rms(broyden)= 0.16268E+00
rms(prec ) = 0.22156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1946 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3004.24934095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39795156
PAW double counting = 5651.71697902 -5590.25546145
entropy T*S EENTRO = 0.01406114
eigenvalues EBANDS = -597.43393734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43565407 eV
energy without entropy = -91.44971521 energy(sigma->0) = -91.44034112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8125677E-01 (-0.1324128E-01)
number of electron 49.9999982 magnetization
augmentation part 2.0695569 magnetization
Broyden mixing:
rms(total) = 0.42212E-01 rms(broyden)= 0.42191E-01
rms(prec ) = 0.84937E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5753
2.4312 1.0971 1.0971 1.6759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3019.97916311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40298378
PAW double counting = 5953.00095866 -5891.59256656
entropy T*S EENTRO = 0.01403054
eigenvalues EBANDS = -582.57473456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35439730 eV
energy without entropy = -91.36842783 energy(sigma->0) = -91.35907414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8151975E-02 (-0.4432816E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0588981 magnetization
Broyden mixing:
rms(total) = 0.30095E-01 rms(broyden)= 0.30083E-01
rms(prec ) = 0.52905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6456
2.4804 2.4804 0.9477 1.1597 1.1597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3029.78348910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78844140
PAW double counting = 5965.19365753 -5903.80037691
entropy T*S EENTRO = 0.01438191
eigenvalues EBANDS = -573.13295411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34624532 eV
energy without entropy = -91.36062724 energy(sigma->0) = -91.35103929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4525463E-02 (-0.1254263E-02)
number of electron 49.9999982 magnetization
augmentation part 2.0661217 magnetization
Broyden mixing:
rms(total) = 0.13806E-01 rms(broyden)= 0.13798E-01
rms(prec ) = 0.29385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6600
2.8058 1.9483 1.9483 0.9456 1.1561 1.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3031.00877082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69827019
PAW double counting = 5886.79159349 -5825.35161520
entropy T*S EENTRO = 0.01431969
eigenvalues EBANDS = -571.86866209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35077078 eV
energy without entropy = -91.36509047 energy(sigma->0) = -91.35554401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3110598E-02 (-0.2790954E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0665076 magnetization
Broyden mixing:
rms(total) = 0.10889E-01 rms(broyden)= 0.10889E-01
rms(prec ) = 0.19032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
3.6064 2.5217 2.0665 1.1522 1.1522 0.9626 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3034.00513491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79706990
PAW double counting = 5903.44696234 -5842.00413451
entropy T*S EENTRO = 0.01429409
eigenvalues EBANDS = -568.97703226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35388138 eV
energy without entropy = -91.36817547 energy(sigma->0) = -91.35864608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3569552E-02 (-0.1634827E-03)
number of electron 49.9999982 magnetization
augmentation part 2.0638655 magnetization
Broyden mixing:
rms(total) = 0.42032E-02 rms(broyden)= 0.41995E-02
rms(prec ) = 0.86248E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8586
4.3477 2.5343 2.1968 1.4776 0.9534 1.0446 1.1572 1.1572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3035.68124015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81679564
PAW double counting = 5904.99012876 -5843.54904228
entropy T*S EENTRO = 0.01434699
eigenvalues EBANDS = -567.32253385
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35745093 eV
energy without entropy = -91.37179793 energy(sigma->0) = -91.36223326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3384605E-02 (-0.6071584E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0639255 magnetization
Broyden mixing:
rms(total) = 0.30087E-02 rms(broyden)= 0.30068E-02
rms(prec ) = 0.51484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
5.5483 2.6755 2.2962 1.5982 0.9254 1.0697 1.0697 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3036.19003812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81657975
PAW double counting = 5908.54587185 -5847.10491693
entropy T*S EENTRO = 0.01437564
eigenvalues EBANDS = -566.81680170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36083554 eV
energy without entropy = -91.37521118 energy(sigma->0) = -91.36562742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1246041E-02 (-0.1155041E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0635169 magnetization
Broyden mixing:
rms(total) = 0.29057E-02 rms(broyden)= 0.29054E-02
rms(prec ) = 0.42849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9798
6.0882 2.7570 2.1263 2.1263 0.9617 0.9617 1.1499 1.1499 1.2387 1.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3036.36079991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82019042
PAW double counting = 5909.84167847 -5848.40223717
entropy T*S EENTRO = 0.01436679
eigenvalues EBANDS = -566.64937414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36208158 eV
energy without entropy = -91.37644837 energy(sigma->0) = -91.36687051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1421053E-02 (-0.3405805E-04)
number of electron 49.9999982 magnetization
augmentation part 2.0645284 magnetization
Broyden mixing:
rms(total) = 0.20317E-02 rms(broyden)= 0.20294E-02
rms(prec ) = 0.28078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0040
6.8375 3.2025 2.5372 1.9942 1.1582 1.1582 1.2015 0.9452 0.9452 1.0322
1.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3036.22717989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80728687
PAW double counting = 5903.80744728 -5842.36541650
entropy T*S EENTRO = 0.01433985
eigenvalues EBANDS = -566.77407419
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36350263 eV
energy without entropy = -91.37784248 energy(sigma->0) = -91.36828258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2616931E-03 (-0.4549742E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0644132 magnetization
Broyden mixing:
rms(total) = 0.12738E-02 rms(broyden)= 0.12736E-02
rms(prec ) = 0.16901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9840
7.0625 3.3872 2.5633 2.1110 1.5621 1.0773 1.0773 1.1428 1.1428 0.9443
0.9443 0.7930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3036.26251139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80902452
PAW double counting = 5905.50072175 -5844.05947440
entropy T*S EENTRO = 0.01435211
eigenvalues EBANDS = -566.73997087
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36376432 eV
energy without entropy = -91.37811643 energy(sigma->0) = -91.36854836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2210020E-03 (-0.5020540E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0643383 magnetization
Broyden mixing:
rms(total) = 0.99547E-03 rms(broyden)= 0.99466E-03
rms(prec ) = 0.12666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0049
7.2142 3.9450 2.4918 2.4918 1.7848 1.1447 1.1447 1.0588 1.0588 0.9137
0.9137 0.9506 0.9506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3036.23204301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80764380
PAW double counting = 5905.04052774 -5843.59908545
entropy T*S EENTRO = 0.01435959
eigenvalues EBANDS = -566.76948195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36398533 eV
energy without entropy = -91.37834492 energy(sigma->0) = -91.36877186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1077425E-03 (-0.9421308E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0642276 magnetization
Broyden mixing:
rms(total) = 0.51138E-03 rms(broyden)= 0.51129E-03
rms(prec ) = 0.67414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0387
7.6304 4.3809 2.7526 2.3471 1.9341 1.0256 1.0256 1.1794 1.1794 1.1563
1.1563 0.9216 0.9216 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3036.22641940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80769209
PAW double counting = 5905.50431277 -5844.06308249
entropy T*S EENTRO = 0.01435901
eigenvalues EBANDS = -566.77504902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36409307 eV
energy without entropy = -91.37845208 energy(sigma->0) = -91.36887941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3730083E-04 (-0.1162088E-05)
number of electron 49.9999982 magnetization
augmentation part 2.0641052 magnetization
Broyden mixing:
rms(total) = 0.23543E-03 rms(broyden)= 0.23476E-03
rms(prec ) = 0.32312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0099
7.7246 4.5710 2.7262 2.4992 1.8965 0.9963 0.9963 1.2010 1.2010 1.3050
1.1726 1.1726 0.9275 0.9275 0.8309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3036.24078506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80881182
PAW double counting = 5905.90819848 -5844.46715563
entropy T*S EENTRO = 0.01435548
eigenvalues EBANDS = -566.76164943
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36413037 eV
energy without entropy = -91.37848585 energy(sigma->0) = -91.36891553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1718424E-04 (-0.2944522E-06)
number of electron 49.9999982 magnetization
augmentation part 2.0641234 magnetization
Broyden mixing:
rms(total) = 0.21930E-03 rms(broyden)= 0.21925E-03
rms(prec ) = 0.28107E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0248
7.8941 4.8535 2.7278 2.7278 2.0701 1.7280 1.0084 1.0084 1.2178 1.2178
1.1233 1.1233 0.9278 0.9278 0.9204 0.9204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3036.23198895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80829065
PAW double counting = 5905.66761064 -5844.22645766
entropy T*S EENTRO = 0.01435516
eigenvalues EBANDS = -566.77005135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36414755 eV
energy without entropy = -91.37850272 energy(sigma->0) = -91.36893261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5377100E-05 (-0.9452190E-07)
number of electron 49.9999982 magnetization
augmentation part 2.0641234 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.73894276
-Hartree energ DENC = -3036.23143961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80827702
PAW double counting = 5905.65619722 -5844.21502593
entropy T*S EENTRO = 0.01435561
eigenvalues EBANDS = -566.77061122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36415293 eV
energy without entropy = -91.37850854 energy(sigma->0) = -91.36893814
--------------------------------------------------------------------------------------------------------
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 -79.6967 2 -79.7076 3 -79.7406 4 -79.7320 5 -93.1422
6 -93.1353 7 -93.1748 8 -93.1420 9 -39.6834 10 -39.6583
11 -39.6775 12 -39.6345 13 -39.7144 14 -39.7132 15 -40.4046
16 -39.6810 17 -39.6545 18 -40.4061
E-fermi : -5.7110 XC(G=0): -2.6027 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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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-16.764 20.571 0.049 0.024 -0.003 -0.062 -0.030 0.004
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-0.019 0.024 0.012 -10.253 0.064 -0.016 12.665 -0.086
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total augmentation occupancy for first ion, spin component: 1
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0.136 0.126 2.261 -0.029 0.072 0.276 -0.017 0.050
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-0.004 -0.002 0.050 -0.087 0.417 0.014 -0.024 0.079
------------------------ 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 133.53863 1242.03058 -306.83239 -39.36494 -36.37755 -729.94502
Hartree 828.97019 1686.37143 520.89131 -34.22581 -23.38831 -471.78874
E(xc) -204.56658 -203.94840 -204.85166 0.05920 -0.07450 -0.65546
Local -1541.02028 -3484.94419 -804.75071 75.91343 56.77255 1176.45922
n-local 14.93739 13.87341 15.30565 -0.50623 0.15959 1.00636
augment 7.62863 6.97611 7.99798 0.01252 0.05523 0.78236
Kinetic 750.10815 729.27997 761.56995 -1.88612 2.89899 23.94912
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8708151 -2.8280256 -3.1368178 0.0020443 0.0460003 -0.1921475
in kB -4.5995548 -4.5309985 -5.0257384 0.0032754 0.0737006 -0.3078544
external PRESSURE = -4.7187639 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
-----------------------------------------------------------------------------------------------
-.349E+02 0.183E+03 0.576E+02 0.360E+02 -.199E+03 -.653E+02 -.100E+01 0.159E+02 0.766E+01 0.572E-04 0.207E-03 0.208E-03
-.130E+03 -.449E+02 0.156E+03 0.134E+03 0.468E+02 -.173E+03 -.418E+01 -.175E+01 0.168E+02 0.156E-03 0.216E-03 -.348E-03
0.840E+02 0.566E+02 -.186E+03 -.815E+02 -.623E+02 0.205E+03 -.248E+01 0.565E+01 -.186E+02 -.481E-04 -.737E-04 0.538E-03
0.903E+02 -.158E+03 0.176E+02 -.103E+03 0.168E+03 -.256E+02 0.126E+02 -.978E+01 0.817E+01 0.179E-04 0.211E-03 0.323E-04
0.115E+03 0.138E+03 -.192E+02 -.117E+03 -.141E+03 0.190E+02 0.246E+01 0.250E+01 0.230E+00 -.620E-03 0.301E-03 0.722E-03
-.166E+03 0.814E+02 0.416E+02 0.169E+03 -.826E+02 -.415E+02 -.324E+01 0.119E+01 -.227E-01 0.491E-03 0.664E-03 -.294E-03
0.105E+03 -.923E+02 -.131E+03 -.107E+03 0.939E+02 0.134E+03 0.175E+01 -.148E+01 -.243E+01 0.114E-03 -.312E-03 0.997E-04
-.776E+02 -.154E+03 0.617E+02 0.790E+02 0.157E+03 -.621E+02 -.131E+01 -.315E+01 0.454E+00 0.220E-04 -.206E-03 -.726E-04
0.932E+01 0.407E+02 -.315E+02 -.930E+01 -.433E+02 0.335E+02 -.200E-01 0.255E+01 -.198E+01 -.489E-04 -.460E-04 0.722E-04
0.451E+02 0.154E+02 0.269E+02 -.475E+02 -.155E+02 -.290E+02 0.242E+01 0.110E+00 0.203E+01 -.669E-04 0.499E-05 0.234E-04
-.288E+02 0.254E+02 0.402E+02 0.299E+02 -.268E+02 -.428E+02 -.113E+01 0.144E+01 0.265E+01 0.487E-04 -.207E-06 -.830E-04
-.453E+02 0.956E+01 -.281E+02 0.474E+02 -.958E+01 0.304E+02 -.210E+01 0.387E-01 -.234E+01 0.567E-04 0.422E-04 0.429E-04
0.505E+02 -.170E+02 -.913E+01 -.537E+02 0.176E+02 0.887E+01 0.311E+01 -.681E+00 0.278E+00 -.175E-04 -.762E-05 0.523E-04
-.672E+01 -.234E+02 -.488E+02 0.798E+01 0.246E+02 0.515E+02 -.126E+01 -.115E+01 -.270E+01 0.123E-04 0.132E-04 0.503E-04
-.180E+00 -.130E+02 0.174E+02 0.260E+01 0.168E+02 -.194E+02 -.245E+01 -.387E+01 0.203E+01 0.211E-04 -.376E-04 0.254E-04
0.275E+01 -.317E+02 0.432E+02 -.352E+01 0.333E+02 -.459E+02 0.798E+00 -.164E+01 0.267E+01 0.172E-04 0.272E-04 -.399E-04
-.389E+02 -.331E+02 -.182E+02 0.411E+02 0.346E+02 0.199E+02 -.218E+01 -.149E+01 -.172E+01 -.210E-04 0.500E-05 0.477E-05
0.224E+02 0.852E+01 -.125E+01 -.248E+02 -.124E+02 0.324E+01 0.246E+01 0.391E+01 -.201E+01 0.488E-04 0.408E-05 0.239E-04
-----------------------------------------------------------------------------------------------
-.428E+01 -.827E+01 -.111E+02 0.178E-13 -.320E-13 -.355E-14 0.426E+01 0.826E+01 0.112E+02 0.241E-03 0.101E-02 0.106E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72409 2.13933 4.94654 0.035054 -0.028451 -0.027001
5.70536 4.50202 4.07299 -0.016495 0.124597 -0.012244
3.22770 3.50482 6.74356 -0.006996 -0.091450 -0.015106
3.75126 5.80417 5.41484 -0.145121 -0.051729 0.172381
3.33327 2.14722 5.81637 -0.022480 0.033607 0.026902
6.06737 2.94977 4.46087 0.000571 -0.051071 0.012028
3.00529 5.13111 6.72176 0.057735 0.110446 -0.128934
5.11867 5.97121 4.52471 0.095119 -0.061917 -0.039121
3.34100 0.97805 6.72847 0.000292 -0.004374 0.030547
2.19147 2.10096 4.86170 -0.016304 0.002453 0.003129
6.58868 2.28482 3.23997 -0.011135 0.000004 0.008406
7.06406 2.93560 5.56977 0.004125 0.013794 -0.010023
1.55844 5.44589 6.59608 -0.016453 -0.006777 0.015260
3.59305 5.66956 7.97682 -0.000235 0.014912 0.001196
3.14481 9.17325 4.34953 -0.029671 -0.039025 0.005685
4.75809 6.72331 3.29756 0.037292 -0.016254 -0.010611
6.15143 6.67409 5.33749 0.005997 0.004998 -0.009398
2.77684 8.58999 4.65156 0.028705 0.046239 -0.023096
-----------------------------------------------------------------------------------
total drift: -0.018975 -0.012752 0.021302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3641529314 eV
energy without entropy= -91.3785085435 energy(sigma->0) = -91.36893814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 4.218
2 1.235 2.976 0.005 4.216
3 1.237 2.973 0.005 4.214
4 1.235 2.975 0.005 4.215
5 0.673 0.956 0.306 1.935
6 0.671 0.956 0.308 1.936
7 0.673 0.956 0.305 1.933
8 0.672 0.956 0.307 1.935
9 0.153 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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.122
User time (sec): 157.322
System time (sec): 0.800
Elapsed time (sec): 158.606
Maximum memory used (kb): 888028.
Average memory used (kb): N/A
Minor page faults: 157563
Major page faults: 0
Voluntary context switches: 3957