iterations/neb0_image07_iter162_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 04:02:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.241 0.492- 5 1.63 6 1.65
2 0.599 0.467 0.418- 8 1.65 6 1.66
3 0.306 0.348 0.682- 7 1.65 5 1.66
4 0.354 0.546 0.508- 8 1.65 7 1.66
5 0.333 0.222 0.578- 9 1.48 10 1.49 1 1.63 3 1.66
6 0.616 0.305 0.452- 11 1.49 12 1.50 1 1.65 2 1.66
7 0.291 0.510 0.657- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.496 0.594 0.439- 17 1.48 16 1.49 2 1.65 4 1.65
9 0.342 0.100 0.661- 5 1.48
10 0.222 0.214 0.479- 5 1.49
11 0.664 0.236 0.329- 6 1.49
12 0.713 0.282 0.564- 6 1.50
13 0.147 0.548 0.658- 7 1.49
14 0.370 0.586 0.759- 7 1.49
15 0.349 0.893 0.491- 18 0.75
16 0.454 0.654 0.310- 8 1.49
17 0.566 0.691 0.527- 8 1.48
18 0.318 0.833 0.526- 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)
0.470359200 0.241254160 0.492402580
0.598801420 0.466723100 0.418450680
0.306028970 0.348275960 0.682117090
0.354076200 0.545546450 0.507970530
0.332538840 0.222325110 0.578078650
0.616341830 0.305286720 0.451607960
0.290898700 0.510264990 0.656876030
0.496226510 0.594132330 0.439218590
0.342166520 0.100325880 0.661477740
0.221726020 0.214411730 0.479061680
0.664251900 0.236011770 0.329121500
0.712929680 0.282128030 0.564038520
0.146959290 0.548414500 0.658171780
0.369783240 0.585998950 0.758757230
0.348659920 0.892551470 0.491116690
0.454273200 0.654418600 0.309738480
0.566113230 0.691156300 0.527014420
0.317951330 0.833291760 0.525837680
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)
0.47035920 0.24125416 0.49240258
0.59880142 0.46672310 0.41845068
0.30602897 0.34827596 0.68211709
0.35407620 0.54554645 0.50797053
0.33253884 0.22232511 0.57807865
0.61634183 0.30528672 0.45160796
0.29089870 0.51026499 0.65687603
0.49622651 0.59413233 0.43921859
0.34216652 0.10032588 0.66147774
0.22172602 0.21441173 0.47906168
0.66425190 0.23601177 0.32912150
0.71292968 0.28212803 0.56403852
0.14695929 0.54841450 0.65817178
0.36978324 0.58599895 0.75875723
0.34865992 0.89255147 0.49111669
0.45427320 0.65441860 0.30973848
0.56611323 0.69115630 0.52701442
0.31795133 0.83329176 0.52583768
position of ions in cartesian coordinates (Angst):
4.70359200 2.41254160 4.92402580
5.98801420 4.66723100 4.18450680
3.06028970 3.48275960 6.82117090
3.54076200 5.45546450 5.07970530
3.32538840 2.22325110 5.78078650
6.16341830 3.05286720 4.51607960
2.90898700 5.10264990 6.56876030
4.96226510 5.94132330 4.39218590
3.42166520 1.00325880 6.61477740
2.21726020 2.14411730 4.79061680
6.64251900 2.36011770 3.29121500
7.12929680 2.82128030 5.64038520
1.46959290 5.48414500 6.58171780
3.69783240 5.85998950 7.58757230
3.48659920 8.92551470 4.91116690
4.54273200 6.54418600 3.09738480
5.66113230 6.91156300 5.27014420
3.17951330 8.33291760 5.25837680
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1341
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3705371E+03 (-0.1431431E+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 = 1104.02476629
-Hartree energ DENC = -2896.91225214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10986328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00065135
eigenvalues EBANDS = -269.40942636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.53711773 eV
energy without entropy = 370.53776907 energy(sigma->0) = 370.53733484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3673522E+03 (-0.3547231E+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 = 1104.02476629
-Hartree energ DENC = -2896.91225214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10986328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00486387
eigenvalues EBANDS = -636.76713219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18492711 eV
energy without entropy = 3.18006324 energy(sigma->0) = 3.18330582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9949669E+02 (-0.9917549E+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 = 1104.02476629
-Hartree energ DENC = -2896.91225214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10986328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01548893
eigenvalues EBANDS = -736.27444985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.31176548 eV
energy without entropy = -96.32725441 energy(sigma->0) = -96.31692846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4666043E+01 (-0.4654814E+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 = 1104.02476629
-Hartree energ DENC = -2896.91225214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10986328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01929124
eigenvalues EBANDS = -740.94429467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97780800 eV
energy without entropy = -100.99709924 energy(sigma->0) = -100.98423841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9760001E-01 (-0.9752623E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6872090 magnetization
Broyden mixing:
rms(total) = 0.22511E+01 rms(broyden)= 0.22502E+01
rms(prec ) = 0.27529E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -2896.91225214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10986328
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01900499
eigenvalues EBANDS = -741.04160844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07540801 eV
energy without entropy = -101.09441300 energy(sigma->0) = -101.08174301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8548626E+01 (-0.3048737E+01)
number of electron 50.0000032 magnetization
augmentation part 2.1202211 magnetization
Broyden mixing:
rms(total) = 0.11807E+01 rms(broyden)= 0.11804E+01
rms(prec ) = 0.13125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1871
1.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -2997.87899963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88547022
PAW double counting = 3134.00556944 -3072.36825617
entropy T*S EENTRO = 0.02243119
eigenvalues EBANDS = -636.85291414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52678160 eV
energy without entropy = -92.54921279 energy(sigma->0) = -92.53425867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8396793E+00 (-0.1721960E+00)
number of electron 50.0000032 magnetization
augmentation part 2.0344532 magnetization
Broyden mixing:
rms(total) = 0.47755E+00 rms(broyden)= 0.47749E+00
rms(prec ) = 0.58127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.1145 1.4323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3024.01653237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02572331
PAW double counting = 4815.89457190 -4754.37261949
entropy T*S EENTRO = 0.01983812
eigenvalues EBANDS = -611.89800127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68710231 eV
energy without entropy = -91.70694043 energy(sigma->0) = -91.69371502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3691825E+00 (-0.5249118E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0539103 magnetization
Broyden mixing:
rms(total) = 0.16444E+00 rms(broyden)= 0.16443E+00
rms(prec ) = 0.22337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4744
2.2001 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3039.43648942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.29991944
PAW double counting = 5562.20618288 -5500.69109827
entropy T*S EENTRO = 0.01704383
eigenvalues EBANDS = -597.37339577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31791984 eV
energy without entropy = -91.33496366 energy(sigma->0) = -91.32360111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8203789E-01 (-0.1308153E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0560054 magnetization
Broyden mixing:
rms(total) = 0.42194E-01 rms(broyden)= 0.42173E-01
rms(prec ) = 0.84833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
2.4144 1.0964 1.0964 1.6415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3055.25295619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30083457
PAW double counting = 5859.25694115 -5797.79533246
entropy T*S EENTRO = 0.01665555
eigenvalues EBANDS = -582.42194204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23588195 eV
energy without entropy = -91.25253749 energy(sigma->0) = -91.24143380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) : 0.8538010E-02 (-0.4012768E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0460978 magnetization
Broyden mixing:
rms(total) = 0.28841E-01 rms(broyden)= 0.28831E-01
rms(prec ) = 0.52491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6547
2.4890 2.4890 0.9602 1.1676 1.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3064.63617517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66592693
PAW double counting = 5871.24152925 -5809.79337537
entropy T*S EENTRO = 0.01725819
eigenvalues EBANDS = -573.38242526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22734394 eV
energy without entropy = -91.24460213 energy(sigma->0) = -91.23309667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4168485E-02 (-0.1072022E-02)
number of electron 50.0000032 magnetization
augmentation part 2.0523556 magnetization
Broyden mixing:
rms(total) = 0.13527E-01 rms(broyden)= 0.13520E-01
rms(prec ) = 0.29384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6239
2.7461 1.8325 1.8325 0.9710 1.1807 1.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3066.40152654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59970335
PAW double counting = 5794.96314104 -5733.47089473
entropy T*S EENTRO = 0.01741252
eigenvalues EBANDS = -571.59926555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23151242 eV
energy without entropy = -91.24892495 energy(sigma->0) = -91.23731660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2800945E-02 (-0.2523238E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0516269 magnetization
Broyden mixing:
rms(total) = 0.88534E-02 rms(broyden)= 0.88525E-02
rms(prec ) = 0.18530E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7457
3.4490 2.5214 1.9704 1.1473 1.1473 0.9844 0.9999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3069.25515675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70028403
PAW double counting = 5814.14322189 -5752.65105123
entropy T*S EENTRO = 0.01737801
eigenvalues EBANDS = -568.84890680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23431337 eV
energy without entropy = -91.25169138 energy(sigma->0) = -91.24010604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3764824E-02 (-0.1187652E-03)
number of electron 50.0000032 magnetization
augmentation part 2.0514367 magnetization
Broyden mixing:
rms(total) = 0.56024E-02 rms(broyden)= 0.56012E-02
rms(prec ) = 0.10229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7365
3.7172 2.4472 2.1599 0.9345 1.1326 1.1326 1.1841 1.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3070.78963518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70107306
PAW double counting = 5804.95433456 -5743.45615362
entropy T*S EENTRO = 0.01741736
eigenvalues EBANDS = -567.32503187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23807819 eV
energy without entropy = -91.25549555 energy(sigma->0) = -91.24388398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2728646E-02 (-0.5389947E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0509855 magnetization
Broyden mixing:
rms(total) = 0.32389E-02 rms(broyden)= 0.32369E-02
rms(prec ) = 0.62017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8492
5.0539 2.5899 2.3396 0.9189 1.0729 1.1967 1.1967 1.1369 1.1369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3071.36976998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70987923
PAW double counting = 5812.05224110 -5750.55620002
entropy T*S EENTRO = 0.01755717
eigenvalues EBANDS = -566.75443183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24080684 eV
energy without entropy = -91.25836401 energy(sigma->0) = -91.24665923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1830257E-02 (-0.2618773E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0501304 magnetization
Broyden mixing:
rms(total) = 0.31830E-02 rms(broyden)= 0.31821E-02
rms(prec ) = 0.47382E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8686
5.6865 2.6849 2.3298 1.7529 1.0878 1.0878 0.9289 0.9289 1.0993 1.0993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3071.76821623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71941383
PAW double counting = 5817.13586711 -5755.64246105
entropy T*S EENTRO = 0.01756267
eigenvalues EBANDS = -566.36472091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24263710 eV
energy without entropy = -91.26019976 energy(sigma->0) = -91.24849132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1314832E-02 (-0.1621365E-04)
number of electron 50.0000032 magnetization
augmentation part 2.0503242 magnetization
Broyden mixing:
rms(total) = 0.16429E-02 rms(broyden)= 0.16422E-02
rms(prec ) = 0.25983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9835
6.7077 3.0897 2.4698 2.1040 1.1681 1.1681 1.1225 0.9368 0.9368 1.0575
1.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3071.76156039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71183179
PAW double counting = 5813.68040746 -5752.18652469
entropy T*S EENTRO = 0.01753477
eigenvalues EBANDS = -566.36555835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24395193 eV
energy without entropy = -91.26148670 energy(sigma->0) = -91.24979685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.7045891E-03 (-0.9754857E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0510199 magnetization
Broyden mixing:
rms(total) = 0.12230E-02 rms(broyden)= 0.12221E-02
rms(prec ) = 0.16831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0552
7.1936 3.5889 2.5412 2.2807 1.6580 1.0939 1.0939 1.1379 1.1379 0.9210
1.0075 1.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3071.65880177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70406332
PAW double counting = 5810.87667511 -5749.38122582
entropy T*S EENTRO = 0.01752570
eigenvalues EBANDS = -566.46281055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24465652 eV
energy without entropy = -91.26218222 energy(sigma->0) = -91.25049842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3086246E-03 (-0.4472220E-05)
number of electron 50.0000032 magnetization
augmentation part 2.0507309 magnetization
Broyden mixing:
rms(total) = 0.53248E-03 rms(broyden)= 0.53184E-03
rms(prec ) = 0.71408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0630
7.3857 4.1884 2.6770 2.4276 1.8210 1.0560 1.0560 1.1433 1.1433 1.0481
1.0481 0.9295 0.8954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3071.67105729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70551751
PAW double counting = 5811.87743746 -5750.38252765
entropy T*S EENTRO = 0.01754148
eigenvalues EBANDS = -566.45179414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24496514 eV
energy without entropy = -91.26250662 energy(sigma->0) = -91.25081230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.7305546E-04 (-0.6109564E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0507242 magnetization
Broyden mixing:
rms(total) = 0.37460E-03 rms(broyden)= 0.37457E-03
rms(prec ) = 0.48633E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0325
7.6735 4.3230 2.6559 2.3992 1.9375 1.0874 1.0874 1.1641 1.1641 1.1077
1.1077 0.9927 0.9175 0.8367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3071.65612702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70486273
PAW double counting = 5811.86951389 -5750.37439477
entropy T*S EENTRO = 0.01753084
eigenvalues EBANDS = -566.46634136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24503820 eV
energy without entropy = -91.26256903 energy(sigma->0) = -91.25088181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.2370128E-04 (-0.5059381E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0506982 magnetization
Broyden mixing:
rms(total) = 0.19685E-03 rms(broyden)= 0.19650E-03
rms(prec ) = 0.27498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9863
7.6872 4.3906 2.6851 2.3593 1.9337 1.0837 1.0837 1.2499 1.2499 1.1395
1.1395 0.9967 0.9181 0.9391 0.9391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3071.65956239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70526115
PAW double counting = 5812.21019825 -5750.71512911
entropy T*S EENTRO = 0.01752398
eigenvalues EBANDS = -566.46327126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24506190 eV
energy without entropy = -91.26258588 energy(sigma->0) = -91.25090322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1725297E-04 (-0.1718498E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0506994 magnetization
Broyden mixing:
rms(total) = 0.10078E-03 rms(broyden)= 0.10073E-03
rms(prec ) = 0.14477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0560
7.9654 4.9314 2.9538 2.6646 1.9890 1.9890 1.0978 1.0978 1.1878 1.1878
1.1390 1.1390 0.9362 0.9362 0.8886 0.7923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3071.66096457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70535234
PAW double counting = 5812.24471687 -5750.74970190
entropy T*S EENTRO = 0.01753340
eigenvalues EBANDS = -566.46193279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24507915 eV
energy without entropy = -91.26261256 energy(sigma->0) = -91.25092362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.8417534E-05 (-0.1735156E-06)
number of electron 50.0000032 magnetization
augmentation part 2.0506994 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.02476629
-Hartree energ DENC = -3071.66007865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70529715
PAW double counting = 5812.29684810 -5750.80185962
entropy T*S EENTRO = 0.01753512
eigenvalues EBANDS = -566.46274717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24508757 eV
energy without entropy = -91.26262269 energy(sigma->0) = -91.25093261
--------------------------------------------------------------------------------------------------------
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 -79.7290 2 -79.7150 3 -79.6856 4 -79.6931 5 -93.1144
6 -93.2454 7 -93.1856 8 -93.1521 9 -39.6812 10 -39.6133
11 -39.6973 12 -39.7062 13 -39.7770 14 -39.7361 15 -40.5579
16 -39.6877 17 -39.6958 18 -40.5669
E-fermi : -5.7534 XC(G=0): -2.5814 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3303 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.689 -16.774 -0.021 -0.023 -0.003 0.027 0.029 0.004
-16.774 20.583 0.027 0.030 0.004 -0.034 -0.038 -0.005
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-0.003 0.004 -0.041 0.062 -10.363 0.054 -0.083 12.813
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total augmentation occupancy for first ion, spin component: 1
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0.002 0.001 0.055 -0.084 0.430 0.016 -0.024 0.083
------------------------ 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 337.52103 1115.31829 -348.81668 -57.56253 -126.50227 -709.03118
Hartree 986.65722 1597.96360 487.03665 -45.47336 -83.20992 -461.24914
E(xc) -204.30308 -203.91622 -204.67388 0.06470 -0.16537 -0.64151
Local -1898.85820 -3275.26841 -727.69864 105.41713 203.85285 1146.30040
n-local 15.31818 14.92738 14.79743 -1.15749 0.54841 1.17728
augment 7.33814 7.02141 7.88677 0.07116 0.10186 0.71813
Kinetic 744.97461 733.32003 760.80470 -1.06615 5.66600 22.38271
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.8190436 -3.1008688 -3.1306067 0.2934617 0.2915676 -0.3433171
in kB -6.1187850 -4.9681418 -5.0157871 0.4701777 0.4671430 -0.5500549
external PRESSURE = -5.3675713 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
-----------------------------------------------------------------------------------------------
-.327E+02 0.172E+03 0.661E+02 0.316E+02 -.181E+03 -.757E+02 0.152E+01 0.871E+01 0.954E+01 0.152E-03 -.123E-03 0.609E-04
-.187E+03 -.674E+02 0.114E+03 0.203E+03 0.734E+02 -.124E+03 -.162E+02 -.627E+01 0.103E+02 0.115E-03 0.154E-03 -.187E-03
0.964E+02 0.643E+02 -.214E+03 -.982E+02 -.721E+02 0.238E+03 0.184E+01 0.774E+01 -.241E+02 -.246E-03 -.438E-04 0.466E-03
0.125E+03 -.118E+03 0.764E+02 -.140E+03 0.116E+03 -.918E+02 0.152E+02 0.224E+01 0.156E+02 0.120E-03 0.195E-03 0.462E-04
0.103E+03 0.152E+03 -.132E+02 -.105E+03 -.155E+03 0.129E+02 0.224E+01 0.284E+01 0.444E+00 -.392E-03 0.445E-03 0.780E-03
-.166E+03 0.903E+02 0.339E+02 0.169E+03 -.928E+02 -.343E+02 -.299E+01 0.259E+01 0.337E+00 0.301E-03 0.254E-03 -.104E-03
0.101E+03 -.111E+03 -.129E+03 -.101E+03 0.113E+03 0.131E+03 0.774E+00 -.187E+01 -.168E+01 0.706E-05 -.765E-03 0.467E-03
-.522E+02 -.162E+03 0.712E+02 0.524E+02 0.165E+03 -.714E+02 -.337E+00 -.375E+01 0.570E-01 0.286E-03 0.227E-04 -.126E-03
0.602E+01 0.427E+02 -.288E+02 -.580E+01 -.454E+02 0.307E+02 -.205E+00 0.266E+01 -.183E+01 -.271E-04 -.440E-04 0.643E-04
0.439E+02 0.192E+02 0.291E+02 -.462E+02 -.194E+02 -.312E+02 0.235E+01 0.169E+00 0.212E+01 -.555E-04 -.892E-06 0.181E-04
-.276E+02 0.271E+02 0.398E+02 0.286E+02 -.285E+02 -.425E+02 -.103E+01 0.150E+01 0.263E+01 0.410E-04 -.164E-04 -.533E-04
-.422E+02 0.149E+02 -.286E+02 0.441E+02 -.153E+02 0.308E+02 -.201E+01 0.520E+00 -.232E+01 0.512E-04 0.131E-04 0.304E-04
0.490E+02 -.197E+02 -.124E+02 -.520E+02 0.205E+02 0.124E+02 0.308E+01 -.814E+00 -.287E-01 -.160E-04 -.166E-04 0.608E-04
-.117E+02 -.299E+02 -.451E+02 0.132E+02 0.314E+02 0.473E+02 -.166E+01 -.161E+01 -.212E+01 0.173E-05 0.133E-04 0.584E-04
-.162E+01 -.183E+02 0.132E+02 0.365E+01 0.223E+02 -.155E+02 -.205E+01 -.397E+01 0.232E+01 0.198E-04 -.102E-04 0.347E-04
0.624E+01 -.292E+02 0.464E+02 -.697E+01 0.304E+02 -.492E+02 0.960E+00 -.131E+01 0.275E+01 0.326E-04 0.354E-04 -.418E-04
-.294E+02 -.403E+02 -.190E+02 0.309E+02 0.425E+02 0.210E+02 -.152E+01 -.209E+01 -.189E+01 -.173E-04 0.289E-04 -.130E-05
0.180E+02 0.154E+01 -.905E+01 -.201E+02 -.542E+01 0.113E+02 0.207E+01 0.394E+01 -.232E+01 0.362E-04 0.318E-04 0.278E-04
-----------------------------------------------------------------------------------------------
-.207E+01 -.112E+02 -.985E+01 0.355E-14 0.471E-13 0.195E-13 0.208E+01 0.113E+02 0.982E+01 0.409E-03 0.174E-03 0.160E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70359 2.41254 4.92403 0.354073 -0.032250 -0.052782
5.98801 4.66723 4.18451 -0.010020 -0.288773 0.075866
3.06029 3.48276 6.82117 0.038155 -0.022511 -0.047218
3.54076 5.45546 5.07971 -0.035653 0.089645 0.207543
3.32539 2.22325 5.78079 -0.141486 0.000559 0.076386
6.16342 3.05287 4.51608 -0.212383 0.090545 -0.033850
2.90899 5.10265 6.56876 0.155477 0.192644 -0.155135
4.96227 5.94132 4.39219 -0.153129 -0.077435 -0.053182
3.42167 1.00326 6.61478 0.016556 -0.045361 0.039572
2.21726 2.14412 4.79062 -0.043772 -0.020681 0.026096
6.64252 2.36012 3.29121 -0.028605 0.068983 -0.021383
7.12930 2.82128 5.64039 -0.129413 0.200928 -0.093029
1.46959 5.48414 6.58172 0.056951 -0.025198 -0.020624
3.69783 5.85999 7.58757 -0.093780 -0.133060 0.052494
3.48660 8.92551 4.91117 -0.022878 -0.043157 0.019412
4.54273 6.54419 3.09738 0.235927 -0.096794 -0.040080
5.66113 6.91156 5.27014 0.020374 0.080646 0.058462
3.17951 8.33292 5.25838 -0.006394 0.061271 -0.038547
-----------------------------------------------------------------------------------
total drift: 0.003470 0.025175 -0.024964
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2450875695 eV
energy without entropy= -91.2626226920 energy(sigma->0) = -91.25093261
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.220
2 1.236 2.965 0.005 4.206
3 1.241 2.959 0.006 4.207
4 1.239 2.963 0.005 4.207
5 0.673 0.958 0.307 1.937
6 0.669 0.943 0.298 1.910
7 0.675 0.955 0.298 1.929
8 0.674 0.952 0.300 1.927
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.150 0.001 0.000 0.151
13 0.152 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.152
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.69 1.22 26.08
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.933
User time (sec): 158.957
System time (sec): 0.976
Elapsed time (sec): 160.439
Maximum memory used (kb): 889796.
Average memory used (kb): N/A
Minor page faults: 173755
Major page faults: 0
Voluntary context switches: 4937