iterations/neb0_image02_iter268_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 09:00:39
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 0.457 0.267 0.488- 6 1.64 5 1.64
2 0.534 0.493 0.366- 6 1.64 8 1.65
3 0.311 0.356 0.699- 5 1.64 7 1.65
4 0.256 0.609 0.608- 18 0.98 7 1.65
5 0.326 0.241 0.584- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.350 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.242 0.503 0.733- 13 1.48 14 1.49 4 1.65 3 1.65
8 0.563 0.655 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.346 0.110 0.653- 5 1.49
10 0.205 0.239 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.682 0.376 0.537- 6 1.49
13 0.096 0.485 0.751- 7 1.48
14 0.311 0.554 0.855- 7 1.49
15 0.438 0.721 0.312- 8 1.49
16 0.674 0.683 0.261- 8 1.49
17 0.603 0.708 0.491- 8 1.50
18 0.341 0.655 0.594- 4 0.98
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)
0.456694620 0.266629840 0.488455860
0.533715660 0.493212930 0.365555930
0.310913480 0.356438060 0.699129540
0.255501040 0.609375770 0.608016810
0.326194520 0.240551190 0.583940200
0.583712870 0.349755380 0.427656170
0.242381670 0.502780110 0.732898940
0.563438850 0.655173250 0.356554590
0.345945630 0.110427350 0.652761620
0.204945050 0.238712320 0.497425250
0.642174260 0.268170280 0.318090340
0.682076040 0.375940180 0.536927090
0.096105570 0.485043740 0.750826350
0.311081160 0.553649160 0.855026660
0.437660970 0.720834150 0.312203490
0.673757050 0.682745710 0.260537610
0.602670480 0.708295010 0.490967960
0.341117470 0.654783750 0.594083400
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)
0.45669462 0.26662984 0.48845586
0.53371566 0.49321293 0.36555593
0.31091348 0.35643806 0.69912954
0.25550104 0.60937577 0.60801681
0.32619452 0.24055119 0.58394020
0.58371287 0.34975538 0.42765617
0.24238167 0.50278011 0.73289894
0.56343885 0.65517325 0.35655459
0.34594563 0.11042735 0.65276162
0.20494505 0.23871232 0.49742525
0.64217426 0.26817028 0.31809034
0.68207604 0.37594018 0.53692709
0.09610557 0.48504374 0.75082635
0.31108116 0.55364916 0.85502666
0.43766097 0.72083415 0.31220349
0.67375705 0.68274571 0.26053761
0.60267048 0.70829501 0.49096796
0.34111747 0.65478375 0.59408340
position of ions in cartesian coordinates (Angst):
4.56694620 2.66629840 4.88455860
5.33715660 4.93212930 3.65555930
3.10913480 3.56438060 6.99129540
2.55501040 6.09375770 6.08016810
3.26194520 2.40551190 5.83940200
5.83712870 3.49755380 4.27656170
2.42381670 5.02780110 7.32898940
5.63438850 6.55173250 3.56554590
3.45945630 1.10427350 6.52761620
2.04945050 2.38712320 4.97425250
6.42174260 2.68170280 3.18090340
6.82076040 3.75940180 5.36927090
0.96105570 4.85043740 7.50826350
3.11081160 5.53649160 8.55026660
4.37660970 7.20834150 3.12203490
6.73757050 6.82745710 2.60537610
6.02670480 7.08295010 4.90967960
3.41117470 6.54783750 5.94083400
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1344
Maximum index for augmentation-charges 4065 (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) : 0.3658828E+03 (-0.1429658E+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 = 831.99698554
-Hartree energ DENC = -2626.73356708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80340251
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00743085
eigenvalues EBANDS = -271.90136743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.88284069 eV
energy without entropy = 365.89027153 energy(sigma->0) = 365.88531764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3651723E+03 (-0.3544194E+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 = 831.99698554
-Hartree energ DENC = -2626.73356708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80340251
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00158758
eigenvalues EBANDS = -637.08265115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.71057540 eV
energy without entropy = 0.70898782 energy(sigma->0) = 0.71004620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9628552E+02 (-0.9595424E+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 = 831.99698554
-Hartree energ DENC = -2626.73356708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80340251
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02172145
eigenvalues EBANDS = -733.38830230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57494189 eV
energy without entropy = -95.59666334 energy(sigma->0) = -95.58218238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4662362E+01 (-0.4652444E+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 = 831.99698554
-Hartree energ DENC = -2626.73356708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80340251
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02752237
eigenvalues EBANDS = -738.05646482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23730350 eV
energy without entropy = -100.26482586 energy(sigma->0) = -100.24647762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9335814E-01 (-0.9332661E-01)
number of electron 49.9999959 magnetization
augmentation part 2.6685754 magnetization
Broyden mixing:
rms(total) = 0.22222E+01 rms(broyden)= 0.22213E+01
rms(prec ) = 0.27335E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2626.73356708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80340251
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02723788
eigenvalues EBANDS = -738.14953847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33066163 eV
energy without entropy = -100.35789951 energy(sigma->0) = -100.33974093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8653419E+01 (-0.3091366E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1058433 magnetization
Broyden mixing:
rms(total) = 0.11724E+01 rms(broyden)= 0.11720E+01
rms(prec ) = 0.13053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2729.82848289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58128747
PAW double counting = 3106.97188387 -3045.38479740
entropy T*S EENTRO = 0.02406307
eigenvalues EBANDS = -631.67333364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67724279 eV
energy without entropy = -91.70130586 energy(sigma->0) = -91.68526381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8250354E+00 (-0.1806452E+00)
number of electron 49.9999965 magnetization
augmentation part 2.0188439 magnetization
Broyden mixing:
rms(total) = 0.48466E+00 rms(broyden)= 0.48459E+00
rms(prec ) = 0.59054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.1399 1.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2755.98441017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67750270
PAW double counting = 4739.87712147 -4678.39802587
entropy T*S EENTRO = 0.02172338
eigenvalues EBANDS = -606.67825565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85220739 eV
energy without entropy = -90.87393078 energy(sigma->0) = -90.85944852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3799507E+00 (-0.5608672E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0421902 magnetization
Broyden mixing:
rms(total) = 0.16865E+00 rms(broyden)= 0.16863E+00
rms(prec ) = 0.22838E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4664
2.1994 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2770.80841856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91618997
PAW double counting = 5453.78688954 -5392.30795228
entropy T*S EENTRO = 0.02115613
eigenvalues EBANDS = -592.71225823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47225670 eV
energy without entropy = -90.49341283 energy(sigma->0) = -90.47930874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8335846E-01 (-0.1328635E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0454293 magnetization
Broyden mixing:
rms(total) = 0.42694E-01 rms(broyden)= 0.42671E-01
rms(prec ) = 0.83694E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
2.4081 1.1053 1.1053 1.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2786.66419391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94930125
PAW double counting = 5764.00467288 -5702.58089713
entropy T*S EENTRO = 0.02076998
eigenvalues EBANDS = -577.75068804
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38889824 eV
energy without entropy = -90.40966822 energy(sigma->0) = -90.39582157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4245757E-02 (-0.4772717E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0348039 magnetization
Broyden mixing:
rms(total) = 0.32605E-01 rms(broyden)= 0.32590E-01
rms(prec ) = 0.53938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5303
2.2477 2.2477 0.9160 1.1200 1.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2795.34571986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32495057
PAW double counting = 5805.52497696 -5744.11576057
entropy T*S EENTRO = 0.02035420
eigenvalues EBANDS = -569.42559052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38465248 eV
energy without entropy = -90.40500668 energy(sigma->0) = -90.39143721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3773344E-02 (-0.7398667E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0378537 magnetization
Broyden mixing:
rms(total) = 0.11825E-01 rms(broyden)= 0.11823E-01
rms(prec ) = 0.30833E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
2.6517 2.0492 1.0736 1.0736 1.2016 1.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2795.80849247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25036276
PAW double counting = 5749.05627805 -5687.61313993
entropy T*S EENTRO = 0.02012232
eigenvalues EBANDS = -568.92569329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38842583 eV
energy without entropy = -90.40854814 energy(sigma->0) = -90.39513327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3119653E-02 (-0.6603311E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0416428 magnetization
Broyden mixing:
rms(total) = 0.13418E-01 rms(broyden)= 0.13410E-01
rms(prec ) = 0.23630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
2.6342 2.6342 0.9758 1.1431 1.1431 1.0332 1.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2798.21833278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32360418
PAW double counting = 5749.22100553 -5687.76615253
entropy T*S EENTRO = 0.01974936
eigenvalues EBANDS = -566.60355599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39154548 eV
energy without entropy = -90.41129484 energy(sigma->0) = -90.39812860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2559581E-02 (-0.1938154E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0394762 magnetization
Broyden mixing:
rms(total) = 0.80043E-02 rms(broyden)= 0.80020E-02
rms(prec ) = 0.14857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
3.2853 2.5330 1.9896 0.9320 1.0797 1.0797 1.0634 1.0634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2799.25301157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32256947
PAW double counting = 5734.06900947 -5672.61244734
entropy T*S EENTRO = 0.01969848
eigenvalues EBANDS = -565.57206032
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39410506 eV
energy without entropy = -90.41380355 energy(sigma->0) = -90.40067122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3022621E-02 (-0.1270931E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0382253 magnetization
Broyden mixing:
rms(total) = 0.69866E-02 rms(broyden)= 0.69843E-02
rms(prec ) = 0.10214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
4.2019 2.4275 2.4275 1.1573 1.1573 1.0689 0.8996 0.9319 0.9319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2800.69425660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36240915
PAW double counting = 5744.85235959 -5683.39574745
entropy T*S EENTRO = 0.01952941
eigenvalues EBANDS = -564.17355852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39712768 eV
energy without entropy = -90.41665709 energy(sigma->0) = -90.40363749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1738169E-02 (-0.2958511E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0375377 magnetization
Broyden mixing:
rms(total) = 0.51661E-02 rms(broyden)= 0.51654E-02
rms(prec ) = 0.74026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7758
5.0945 2.6360 2.4309 1.4654 1.0600 1.0600 1.0816 1.0816 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2801.17886733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37389049
PAW double counting = 5746.59904240 -5685.14427680
entropy T*S EENTRO = 0.01943270
eigenvalues EBANDS = -563.70022405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39886585 eV
energy without entropy = -90.41829855 energy(sigma->0) = -90.40534342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1445855E-02 (-0.9871055E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0397411 magnetization
Broyden mixing:
rms(total) = 0.38749E-02 rms(broyden)= 0.38694E-02
rms(prec ) = 0.52800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8313
5.9230 2.8082 2.5436 1.7738 1.0223 1.0223 1.1226 1.1226 0.9619 0.9619
0.8817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2801.08341704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35668757
PAW double counting = 5740.13282458 -5678.67374505
entropy T*S EENTRO = 0.01941321
eigenvalues EBANDS = -563.78421171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40031171 eV
energy without entropy = -90.41972492 energy(sigma->0) = -90.40678278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.5505383E-03 (-0.1136650E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0395242 magnetization
Broyden mixing:
rms(total) = 0.28389E-02 rms(broyden)= 0.28387E-02
rms(prec ) = 0.35876E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8022
6.1141 2.8689 2.4121 1.9916 1.0517 1.0517 1.1626 1.1626 0.9950 0.9950
0.9107 0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2801.13899401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35676002
PAW double counting = 5741.95045002 -5680.49254541
entropy T*S EENTRO = 0.01943898
eigenvalues EBANDS = -563.72810858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40086224 eV
energy without entropy = -90.42030123 energy(sigma->0) = -90.40734190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3111772E-03 (-0.1153525E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0392161 magnetization
Broyden mixing:
rms(total) = 0.76622E-03 rms(broyden)= 0.76343E-03
rms(prec ) = 0.11782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9437
7.1503 3.5534 2.5336 2.2352 1.5415 1.0728 1.0728 1.1615 1.1615 0.9905
0.9905 0.9020 0.9020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2801.10839052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35414067
PAW double counting = 5743.23755823 -5681.77948540
entropy T*S EENTRO = 0.01942559
eigenvalues EBANDS = -563.75655873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40117342 eV
energy without entropy = -90.42059901 energy(sigma->0) = -90.40764862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.1960506E-03 (-0.2866991E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0389653 magnetization
Broyden mixing:
rms(total) = 0.58238E-03 rms(broyden)= 0.58182E-03
rms(prec ) = 0.76912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9136
7.2379 3.8817 2.6180 2.2560 1.6980 1.0608 1.0608 1.0902 1.0902 1.0814
1.0814 0.9403 0.8472 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2801.13430817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35587928
PAW double counting = 5745.43558165 -5683.97801179
entropy T*S EENTRO = 0.01941325
eigenvalues EBANDS = -563.73206043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40136947 eV
energy without entropy = -90.42078272 energy(sigma->0) = -90.40784055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3978627E-04 (-0.4304211E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0389115 magnetization
Broyden mixing:
rms(total) = 0.64345E-03 rms(broyden)= 0.64339E-03
rms(prec ) = 0.80570E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9544
7.4811 4.1267 2.5248 2.5248 1.6172 1.6172 1.0864 1.0864 1.2144 1.2144
1.0691 1.0691 0.9668 0.8588 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2801.12945865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35571288
PAW double counting = 5745.16442597 -5683.70684709
entropy T*S EENTRO = 0.01942631
eigenvalues EBANDS = -563.73680540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40140926 eV
energy without entropy = -90.42083556 energy(sigma->0) = -90.40788469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4591450E-04 (-0.1016884E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0389554 magnetization
Broyden mixing:
rms(total) = 0.36238E-03 rms(broyden)= 0.36217E-03
rms(prec ) = 0.46732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9509
7.5851 4.4090 2.8561 2.8561 1.9388 1.6137 1.0725 1.0725 1.0777 1.0777
1.0973 1.0973 0.9324 0.8586 0.8345 0.8345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2801.10602766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35474814
PAW double counting = 5743.63276387 -5682.17498716
entropy T*S EENTRO = 0.01943762
eigenvalues EBANDS = -563.75952672
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40145517 eV
energy without entropy = -90.42089279 energy(sigma->0) = -90.40793438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5593740E-05 (-0.4914055E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0389554 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 831.99698554
-Hartree energ DENC = -2801.10643667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35486382
PAW double counting = 5743.64116615 -5682.18332995
entropy T*S EENTRO = 0.01942578
eigenvalues EBANDS = -563.75928664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40146077 eV
energy without entropy = -90.42088655 energy(sigma->0) = -90.40793603
--------------------------------------------------------------------------------------------------------
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 -79.7107 2 -79.7212 3 -79.6086 4 -79.6729 5 -93.0829
6 -93.1332 7 -92.9486 8 -92.8686 9 -39.6380 10 -39.6031
11 -39.6520 12 -39.6446 13 -39.5756 14 -39.6017 15 -39.8446
16 -39.8456 17 -39.8725 18 -43.9081
E-fermi : -5.8048 XC(G=0): -2.6768 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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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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-16.770 20.578 0.036 0.021 -0.001 -0.046 -0.027 0.002
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-0.017 0.021 0.026 -10.266 0.070 -0.035 12.682 -0.093
0.001 -0.001 -0.048 0.070 -10.337 0.064 -0.093 12.777
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.065 -0.095 0.399 0.019 -0.027 0.074
------------------------ 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 6.53363 829.50746 -4.04618 10.91243 -165.49416 -604.63237
Hartree 744.86258 1287.06733 769.19061 -24.83339 -95.02703 -426.16815
E(xc) -204.13679 -203.57386 -204.34658 0.17195 -0.18345 -0.34478
Local -1327.10111 -2675.21104 -1356.97827 25.23852 251.68894 1014.79296
n-local 17.11025 16.65008 16.46010 0.33804 -0.31446 -0.39307
augment 6.93743 6.72859 8.00222 -0.67903 0.42987 0.65112
Kinetic 744.92453 728.53717 761.37714 -11.41108 8.62319 15.94939
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3364289 -2.7612130 -2.8079114 -0.2625645 -0.2771058 -0.1448912
in kB -5.3455508 -4.4239529 -4.4987720 -0.4206748 -0.4439726 -0.2321415
external PRESSURE = -4.7560919 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.152E+03 0.556E+02 0.342E+02 -.163E+03 -.625E+02 -.424E+00 0.117E+02 0.686E+01 -.125E-03 -.617E-03 0.642E-03
-.140E+02 -.431E+02 0.123E+03 -.181E+01 0.392E+02 -.134E+03 0.159E+02 0.392E+01 0.108E+02 0.503E-03 0.563E-03 -.266E-03
0.163E+02 0.719E+02 -.161E+03 -.619E+01 -.771E+02 0.177E+03 -.100E+02 0.527E+01 -.163E+02 0.204E-03 -.654E-03 0.102E-02
0.109E+03 -.152E+03 0.509E+02 -.141E+03 0.155E+03 -.700E+02 0.331E+02 -.265E+01 0.189E+02 -.616E-03 0.936E-03 -.200E-03
0.910E+02 0.146E+03 -.148E+00 -.937E+02 -.149E+03 -.363E-01 0.270E+01 0.262E+01 0.148E+00 -.116E-02 0.607E-04 0.176E-02
-.154E+03 0.646E+02 0.297E+02 0.158E+03 -.655E+02 -.296E+02 -.385E+01 0.833E+00 -.568E-01 0.144E-02 -.232E-03 0.427E-04
0.845E+02 -.463E+02 -.142E+03 -.861E+02 0.481E+02 0.144E+03 0.161E+01 -.198E+01 -.186E+01 0.295E-03 -.232E-03 -.540E-03
-.479E+02 -.141E+03 0.439E+02 0.483E+02 0.144E+03 -.441E+02 -.446E+00 -.315E+01 0.211E+00 0.137E-03 0.108E-02 -.551E-04
0.190E+01 0.457E+02 -.217E+02 -.147E+01 -.486E+02 0.232E+02 -.421E+00 0.280E+01 -.148E+01 -.784E-04 -.125E-03 0.151E-03
0.439E+02 0.175E+02 0.260E+02 -.464E+02 -.176E+02 -.278E+02 0.256E+01 0.427E-01 0.184E+01 -.144E-03 -.624E-04 0.983E-04
-.292E+02 0.290E+02 0.348E+02 0.305E+02 -.307E+02 -.372E+02 -.125E+01 0.176E+01 0.236E+01 0.144E-03 -.154E-03 -.102E-03
-.434E+02 0.747E+00 -.276E+02 0.454E+02 -.223E+00 0.299E+02 -.206E+01 -.532E+00 -.229E+01 0.194E-03 -.270E-04 0.154E-03
0.484E+02 0.219E+00 -.187E+02 -.515E+02 -.589E+00 0.191E+02 0.316E+01 0.373E+00 -.378E+00 -.835E-04 -.225E-04 0.856E-05
-.998E+01 -.193E+02 -.445E+02 0.114E+02 0.204E+02 0.471E+02 -.144E+01 -.107E+01 -.259E+01 0.436E-04 0.366E-04 0.599E-04
0.237E+02 -.292E+02 0.211E+02 -.264E+02 0.307E+02 -.221E+02 0.268E+01 -.138E+01 0.954E+00 -.410E-04 0.140E-03 -.184E-04
-.307E+02 -.186E+02 0.277E+02 0.331E+02 0.192E+02 -.297E+02 -.233E+01 -.583E+00 0.202E+01 0.462E-04 0.104E-03 -.688E-04
-.203E+02 -.280E+02 -.253E+02 0.211E+02 0.291E+02 0.280E+02 -.844E+00 -.110E+01 -.271E+01 0.530E-05 0.139E-03 0.105E-03
-.662E+02 -.621E+02 0.101E+02 0.728E+02 0.658E+02 -.114E+02 -.691E+01 -.386E+01 0.133E+01 -.568E-03 -.157E-03 0.127E-03
-----------------------------------------------------------------------------------------------
-.316E+02 -.130E+02 -.177E+02 0.142E-13 0.284E-13 -.231E-13 0.316E+02 0.130E+02 0.177E+02 0.195E-03 0.778E-03 0.292E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56695 2.66630 4.88456 0.021598 0.017140 -0.026932
5.33716 4.93213 3.65556 0.037988 0.024298 0.002586
3.10913 3.56438 6.99130 0.034921 0.071823 0.017443
2.55501 6.09376 6.08017 0.415431 0.359140 -0.202630
3.26195 2.40551 5.83940 -0.024383 -0.023725 -0.035281
5.83713 3.49755 4.27656 0.022008 -0.057235 0.044698
2.42382 5.02780 7.32899 -0.046612 -0.180199 0.149831
5.63439 6.55173 3.56555 -0.025051 -0.076422 0.011063
3.45946 1.10427 6.52762 0.011274 -0.011915 0.024621
2.04945 2.38712 4.97425 -0.004655 0.002244 -0.011043
6.42174 2.68170 3.18090 -0.004210 0.001742 0.012653
6.82076 3.75940 5.36927 -0.008019 -0.008794 -0.018842
0.96106 4.85044 7.50826 -0.010821 0.002258 0.031069
3.11081 5.53649 8.55027 -0.016704 -0.021209 -0.019303
4.37661 7.20834 3.12203 -0.024303 0.063839 -0.022987
6.73757 6.82746 2.60538 0.022347 0.025379 -0.044086
6.02670 7.08295 4.90968 -0.033674 -0.009787 0.021775
3.41117 6.54784 5.94083 -0.367134 -0.178578 0.065364
-----------------------------------------------------------------------------------
total drift: 0.008217 0.003928 0.002368
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4014607659 eV
energy without entropy= -90.4208865485 energy(sigma->0) = -90.40793603
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.221
2 1.235 2.973 0.005 4.212
3 1.237 2.970 0.005 4.213
4 1.246 2.941 0.010 4.198
5 0.670 0.958 0.310 1.938
6 0.669 0.959 0.311 1.939
7 0.676 0.963 0.300 1.940
8 0.688 0.981 0.204 1.872
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 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 158.775
User time (sec): 157.512
System time (sec): 1.264
Elapsed time (sec): 159.018
Maximum memory used (kb): 885176.
Average memory used (kb): N/A
Minor page faults: 129379
Major page faults: 0
Voluntary context switches: 3842