./iterations/neb0_image07_iter132_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 02:38:18
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 0.228 0.492- 5 1.64 6 1.64
2 0.577 0.466 0.410- 8 1.64 6 1.65
3 0.320 0.352 0.679- 7 1.65 5 1.65
4 0.364 0.574 0.530- 7 1.64 8 1.65
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.309 0.448- 11 1.49 12 1.50 1 1.64 2 1.65
7 0.297 0.515 0.668- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.503 0.608 0.448- 16 1.47 17 1.49 2 1.64 4 1.65
9 0.331 0.099 0.661- 5 1.48
10 0.215 0.222 0.483- 5 1.49
11 0.659 0.241 0.326- 6 1.49
12 0.704 0.309 0.562- 6 1.50
13 0.151 0.543 0.662- 7 1.49
14 0.362 0.578 0.787- 7 1.49
15 0.348 0.843 0.447- 18 0.75
16 0.467 0.676 0.323- 8 1.47
17 0.592 0.692 0.533- 8 1.49
18 0.315 0.795 0.494- 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)
0.469660860 0.227913500 0.491733640
0.576798790 0.466422410 0.409917520
0.320440550 0.352087480 0.679450560
0.363609070 0.573808060 0.529928630
0.329830090 0.222116900 0.578060880
0.606055160 0.308855910 0.448178610
0.297144890 0.514804560 0.667753720
0.502690430 0.607725790 0.448256570
0.330828150 0.099384860 0.660576690
0.215057500 0.222433070 0.483488930
0.658817780 0.240745500 0.326075500
0.704389760 0.309001490 0.561682720
0.150822630 0.543014170 0.661818310
0.361574270 0.577926060 0.786810620
0.348280250 0.843453970 0.447195160
0.466807820 0.675995700 0.322685380
0.591925110 0.691905820 0.533185950
0.315353010 0.794922620 0.494258520
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)
0.46966086 0.22791350 0.49173364
0.57679879 0.46642241 0.40991752
0.32044055 0.35208748 0.67945056
0.36360907 0.57380806 0.52992863
0.32983009 0.22211690 0.57806088
0.60605516 0.30885591 0.44817861
0.29714489 0.51480456 0.66775372
0.50269043 0.60772579 0.44825657
0.33082815 0.09938486 0.66057669
0.21505750 0.22243307 0.48348893
0.65881778 0.24074550 0.32607550
0.70438976 0.30900149 0.56168272
0.15082263 0.54301417 0.66181831
0.36157427 0.57792606 0.78681062
0.34828025 0.84345397 0.44719516
0.46680782 0.67599570 0.32268538
0.59192511 0.69190582 0.53318595
0.31535301 0.79492262 0.49425852
position of ions in cartesian coordinates (Angst):
4.69660860 2.27913500 4.91733640
5.76798790 4.66422410 4.09917520
3.20440550 3.52087480 6.79450560
3.63609070 5.73808060 5.29928630
3.29830090 2.22116900 5.78060880
6.06055160 3.08855910 4.48178610
2.97144890 5.14804560 6.67753720
5.02690430 6.07725790 4.48256570
3.30828150 0.99384860 6.60576690
2.15057500 2.22433070 4.83488930
6.58817780 2.40745500 3.26075500
7.04389760 3.09001490 5.61682720
1.50822630 5.43014170 6.61818310
3.61574270 5.77926060 7.86810620
3.48280250 8.43453970 4.47195160
4.66807820 6.75995700 3.22685380
5.91925110 6.91905820 5.33185950
3.15353010 7.94922620 4.94258520
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
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 : 624
total energy-change (2. order) : 0.3758582E+03 (-0.1427739E+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 = 1102.33291165
-Hartree energ DENC = -2893.74790973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23260303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01215725
eigenvalues EBANDS = -265.67209413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.85817157 eV
energy without entropy = 375.87032882 energy(sigma->0) = 375.86222398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723903E+03 (-0.3597624E+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 = 1102.33291165
-Hartree energ DENC = -2893.74790973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23260303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00707625
eigenvalues EBANDS = -638.08165536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46784383 eV
energy without entropy = 3.46076758 energy(sigma->0) = 3.46548508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1000708E+03 (-0.9975145E+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 = 1102.33291165
-Hartree energ DENC = -2893.74790973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23260303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01571126
eigenvalues EBANDS = -738.16106720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.60293300 eV
energy without entropy = -96.61864426 energy(sigma->0) = -96.60817008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4418682E+01 (-0.4405952E+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 = 1102.33291165
-Hartree energ DENC = -2893.74790973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23260303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02042096
eigenvalues EBANDS = -742.58445875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02161485 eV
energy without entropy = -101.04203581 energy(sigma->0) = -101.02842184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8729054E-01 (-0.8725702E-01)
number of electron 50.0000124 magnetization
augmentation part 2.6967531 magnetization
Broyden mixing:
rms(total) = 0.22627E+01 rms(broyden)= 0.22618E+01
rms(prec ) = 0.27642E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -2893.74790973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.23260303
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02003592
eigenvalues EBANDS = -742.67136425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10890539 eV
energy without entropy = -101.12894131 energy(sigma->0) = -101.11558403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8582678E+01 (-0.3075527E+01)
number of electron 50.0000104 magnetization
augmentation part 2.1294544 magnetization
Broyden mixing:
rms(total) = 0.11847E+01 rms(broyden)= 0.11843E+01
rms(prec ) = 0.13163E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -2995.28880432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.01025177
PAW double counting = 3149.17525126 -3087.55740786
entropy T*S EENTRO = 0.02099822
eigenvalues EBANDS = -637.85457934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52622741 eV
energy without entropy = -92.54722564 energy(sigma->0) = -92.53322682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8505755E+00 (-0.1661391E+00)
number of electron 50.0000102 magnetization
augmentation part 2.0430928 magnetization
Broyden mixing:
rms(total) = 0.48047E+00 rms(broyden)= 0.48040E+00
rms(prec ) = 0.58474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.1129 1.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3021.67235863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15871416
PAW double counting = 4853.67749444 -4792.18398472
entropy T*S EENTRO = 0.01921588
eigenvalues EBANDS = -612.64279589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67565192 eV
energy without entropy = -91.69486780 energy(sigma->0) = -91.68205721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3769146E+00 (-0.5496810E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0621950 magnetization
Broyden mixing:
rms(total) = 0.16315E+00 rms(broyden)= 0.16314E+00
rms(prec ) = 0.22259E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.1865 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3037.32833191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44852515
PAW double counting = 5614.56862520 -5553.08429128
entropy T*S EENTRO = 0.01691508
eigenvalues EBANDS = -597.88824245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29873736 eV
energy without entropy = -91.31565244 energy(sigma->0) = -91.30437572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8258245E-01 (-0.1299686E-01)
number of electron 50.0000103 magnetization
augmentation part 2.0641849 magnetization
Broyden mixing:
rms(total) = 0.42428E-01 rms(broyden)= 0.42408E-01
rms(prec ) = 0.85753E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
2.4614 1.0952 1.0952 1.6939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3053.12977474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44331120
PAW double counting = 5911.28823627 -5849.85716011
entropy T*S EENTRO = 0.01632782
eigenvalues EBANDS = -582.94515820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21615491 eV
energy without entropy = -91.23248273 energy(sigma->0) = -91.22159752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9213363E-02 (-0.4562399E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0538055 magnetization
Broyden mixing:
rms(total) = 0.30353E-01 rms(broyden)= 0.30341E-01
rms(prec ) = 0.53081E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6478
2.4859 2.4859 0.9507 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3063.27631605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84464169
PAW double counting = 5926.54260589 -5865.12594752
entropy T*S EENTRO = 0.01634877
eigenvalues EBANDS = -573.17633717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20694155 eV
energy without entropy = -91.22329032 energy(sigma->0) = -91.21239114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4911438E-02 (-0.1334282E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0613540 magnetization
Broyden mixing:
rms(total) = 0.15247E-01 rms(broyden)= 0.15238E-01
rms(prec ) = 0.30192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6483
2.7802 2.1063 1.7668 0.9413 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3064.43781172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74150456
PAW double counting = 5838.28928603 -5776.82426753
entropy T*S EENTRO = 0.01636419
eigenvalues EBANDS = -571.96499136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21185299 eV
energy without entropy = -91.22821718 energy(sigma->0) = -91.21730772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.2735237E-02 (-0.2788843E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0619852 magnetization
Broyden mixing:
rms(total) = 0.12710E-01 rms(broyden)= 0.12709E-01
rms(prec ) = 0.20952E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7659
3.5242 2.6238 1.8711 0.9807 1.0716 1.1448 1.1448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3067.23725601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83431946
PAW double counting = 5857.28551641 -5795.81800672
entropy T*S EENTRO = 0.01627659
eigenvalues EBANDS = -569.26350081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21458822 eV
energy without entropy = -91.23086481 energy(sigma->0) = -91.22001375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3749180E-02 (-0.2040522E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0586785 magnetization
Broyden mixing:
rms(total) = 0.48693E-02 rms(broyden)= 0.48640E-02
rms(prec ) = 0.93206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7985
4.1643 2.4888 2.2438 0.9534 1.1358 1.1358 1.1332 1.1332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.01788466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86016758
PAW double counting = 5862.68843075 -5801.22361103
entropy T*S EENTRO = 0.01623829
eigenvalues EBANDS = -567.50974119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21833740 eV
energy without entropy = -91.23457569 energy(sigma->0) = -91.22375017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2575931E-02 (-0.4824827E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0582013 magnetization
Broyden mixing:
rms(total) = 0.40385E-02 rms(broyden)= 0.40375E-02
rms(prec ) = 0.64915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9494
5.5165 2.6421 2.5246 1.4882 0.9168 1.1191 1.1191 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.71045010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87632212
PAW double counting = 5869.98296150 -5808.51900141
entropy T*S EENTRO = 0.01628456
eigenvalues EBANDS = -566.83509285
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22091334 eV
energy without entropy = -91.23719789 energy(sigma->0) = -91.22634152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2493445E-02 (-0.2478676E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0580211 magnetization
Broyden mixing:
rms(total) = 0.35077E-02 rms(broyden)= 0.35074E-02
rms(prec ) = 0.47616E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9725
6.2383 2.8078 2.3427 2.0033 1.1376 1.1376 0.9374 0.9374 1.0913 1.0913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.97164597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87676768
PAW double counting = 5869.31347473 -5807.85141938
entropy T*S EENTRO = 0.01629263
eigenvalues EBANDS = -566.57493932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22340678 eV
energy without entropy = -91.23969941 energy(sigma->0) = -91.22883766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9349613E-03 (-0.2732717E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0594675 magnetization
Broyden mixing:
rms(total) = 0.18025E-02 rms(broyden)= 0.18003E-02
rms(prec ) = 0.25874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0526
6.8884 3.2669 2.5626 1.9607 1.4254 1.1535 1.1535 0.9393 0.9393 1.1447
1.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.74112056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85865244
PAW double counting = 5860.94635105 -5799.48101660
entropy T*S EENTRO = 0.01626173
eigenvalues EBANDS = -566.79153264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22434174 eV
energy without entropy = -91.24060347 energy(sigma->0) = -91.22976232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.5776635E-03 (-0.7453366E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0591611 magnetization
Broyden mixing:
rms(total) = 0.10484E-02 rms(broyden)= 0.10480E-02
rms(prec ) = 0.13712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0612
7.1989 3.7623 2.6335 2.2710 1.8312 1.1385 1.1385 1.0981 1.0981 0.9264
0.9264 0.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.78479751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86132554
PAW double counting = 5863.43969649 -5801.97529833
entropy T*S EENTRO = 0.01626535
eigenvalues EBANDS = -566.75017378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22491941 eV
energy without entropy = -91.24118476 energy(sigma->0) = -91.23034119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1716898E-03 (-0.2019358E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0590481 magnetization
Broyden mixing:
rms(total) = 0.75392E-03 rms(broyden)= 0.75383E-03
rms(prec ) = 0.96517E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0139
7.3320 4.0401 2.6656 2.3009 1.8400 1.1089 1.1089 1.0637 1.0637 0.9200
0.8792 0.9285 0.9285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.76007687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86031257
PAW double counting = 5863.65369591 -5802.18926563
entropy T*S EENTRO = 0.01625344
eigenvalues EBANDS = -566.77407337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22509109 eV
energy without entropy = -91.24134453 energy(sigma->0) = -91.23050891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.4461338E-04 (-0.9569185E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0589733 magnetization
Broyden mixing:
rms(total) = 0.39597E-03 rms(broyden)= 0.39562E-03
rms(prec ) = 0.51724E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9594
7.4607 4.0640 2.6417 2.3678 1.7223 1.0840 1.0840 1.0647 1.0647 0.9358
1.0255 1.0255 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.75620473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86018468
PAW double counting = 5863.72980670 -5802.26543772
entropy T*S EENTRO = 0.01624507
eigenvalues EBANDS = -566.77779255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22513571 eV
energy without entropy = -91.24138078 energy(sigma->0) = -91.23055073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2576853E-04 (-0.7116942E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0590417 magnetization
Broyden mixing:
rms(total) = 0.46735E-03 rms(broyden)= 0.46719E-03
rms(prec ) = 0.58918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
7.7377 4.4150 2.6612 2.6612 1.7376 1.7376 0.9788 0.9788 1.1414 1.1414
1.1243 1.1243 0.9286 0.9286 0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.74024972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85919799
PAW double counting = 5863.47512369 -5802.01056478
entropy T*S EENTRO = 0.01625306
eigenvalues EBANDS = -566.79298457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22516148 eV
energy without entropy = -91.24141454 energy(sigma->0) = -91.23057916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3169831E-04 (-0.4789840E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0590163 magnetization
Broyden mixing:
rms(total) = 0.30368E-03 rms(broyden)= 0.30363E-03
rms(prec ) = 0.38787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9933
7.9202 4.7238 2.8030 2.6098 1.9184 1.9184 1.0327 1.0327 1.0814 1.0814
1.1109 1.1109 0.9297 0.9297 0.8451 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.74745010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85981081
PAW double counting = 5864.12526846 -5802.66088217
entropy T*S EENTRO = 0.01626057
eigenvalues EBANDS = -566.78626358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22519318 eV
energy without entropy = -91.24145374 energy(sigma->0) = -91.23061336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5391541E-05 (-0.2285679E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0590163 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.33291165
-Hartree energ DENC = -3069.75756055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86045501
PAW double counting = 5864.49211324 -5803.02787789
entropy T*S EENTRO = 0.01625719
eigenvalues EBANDS = -566.77664842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22519857 eV
energy without entropy = -91.24145576 energy(sigma->0) = -91.23061763
--------------------------------------------------------------------------------------------------------
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 -79.7093 2 -79.6848 3 -79.6987 4 -79.7582 5 -93.1504
6 -93.1735 7 -93.1553 8 -93.1616 9 -39.7275 10 -39.7028
11 -39.6327 12 -39.5981 13 -39.6535 14 -39.6760 15 -40.4289
16 -39.7359 17 -39.7273 18 -40.5135
E-fermi : -5.7386 XC(G=0): -2.5790 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3302 2.00000
2 -23.8122 2.00000
3 -23.7671 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.575 0.046 0.026 -0.002 -0.058 -0.033 0.003
-0.036 0.046 -10.250 0.013 -0.040 12.662 -0.018 0.054
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0.002 -0.002 -0.040 0.061 -10.354 0.054 -0.081 12.801
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.055 -0.083 0.418 0.016 -0.023 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 175.78421 1222.04240 -295.49574 -55.82092 -91.46525 -724.35859
Hartree 866.48633 1673.70006 529.56340 -50.11786 -59.35657 -471.84821
E(xc) -204.53597 -203.96909 -204.82030 -0.01355 -0.13729 -0.66454
Local -1620.27636 -3455.49322 -822.23036 108.06701 145.30687 1171.46032
n-local 14.50579 14.90379 14.97080 0.21459 0.34175 1.14543
augment 7.61584 6.91237 7.92163 -0.10210 0.12345 0.71875
Kinetic 749.73753 731.88786 759.54355 -3.06855 4.76859 23.16090
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1495717 -2.4827608 -3.0139630 -0.8413754 -0.4184395 -0.3859320
in kB -5.0461724 -3.9778231 -4.8289032 -1.3480327 -0.6704143 -0.6183315
external PRESSURE = -4.6176329 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
-----------------------------------------------------------------------------------------------
-.340E+02 0.183E+03 0.656E+02 0.348E+02 -.198E+03 -.741E+02 -.747E+00 0.148E+02 0.849E+01 0.134E-03 -.276E-03 0.349E-04
-.153E+03 -.484E+02 0.145E+03 0.161E+03 0.509E+02 -.160E+03 -.870E+01 -.273E+01 0.152E+02 0.162E-03 0.436E-04 -.173E-03
0.786E+02 0.643E+02 -.202E+03 -.757E+02 -.708E+02 0.224E+03 -.294E+01 0.646E+01 -.217E+02 -.138E-04 -.392E-03 0.105E-02
0.108E+03 -.132E+03 0.355E+02 -.122E+03 0.137E+03 -.470E+02 0.140E+02 -.494E+01 0.115E+02 0.374E-04 0.311E-03 -.793E-04
0.115E+03 0.144E+03 -.107E+02 -.117E+03 -.146E+03 0.106E+02 0.266E+01 0.247E+01 0.142E+00 0.630E-05 0.554E-03 0.679E-03
-.165E+03 0.829E+02 0.376E+02 0.168E+03 -.842E+02 -.376E+02 -.321E+01 0.134E+01 -.244E-01 -.795E-04 -.728E-04 0.275E-04
0.104E+03 -.930E+02 -.135E+03 -.105E+03 0.948E+02 0.137E+03 0.141E+01 -.181E+01 -.188E+01 0.151E-03 -.799E-03 0.190E-03
-.707E+02 -.158E+03 0.612E+02 0.718E+02 0.161E+03 -.622E+02 -.114E+01 -.304E+01 0.114E+01 -.122E-03 0.858E-04 0.314E-04
0.965E+01 0.424E+02 -.279E+02 -.961E+01 -.452E+02 0.298E+02 -.241E-01 0.270E+01 -.181E+01 -.233E-04 -.541E-04 0.719E-04
0.451E+02 0.161E+02 0.275E+02 -.475E+02 -.161E+02 -.296E+02 0.245E+01 0.107E-01 0.202E+01 -.532E-04 -.337E-05 0.185E-04
-.289E+02 0.258E+02 0.397E+02 0.299E+02 -.272E+02 -.421E+02 -.110E+01 0.144E+01 0.259E+01 0.336E-04 -.504E-04 -.719E-04
-.445E+02 0.944E+01 -.291E+02 0.464E+02 -.952E+01 0.313E+02 -.203E+01 -.227E-01 -.233E+01 0.521E-04 0.553E-05 0.662E-04
0.509E+02 -.162E+02 -.112E+02 -.539E+02 0.168E+02 0.111E+02 0.311E+01 -.592E+00 0.124E+00 -.809E-04 -.292E-04 0.868E-04
-.816E+01 -.257E+02 -.480E+02 0.948E+01 0.269E+02 0.504E+02 -.135E+01 -.133E+01 -.252E+01 0.159E-04 0.111E-04 0.123E-03
0.725E+00 -.281E+02 0.207E+02 0.136E+01 0.315E+02 -.239E+02 -.217E+01 -.326E+01 0.317E+01 0.281E-04 0.304E-04 0.375E-04
0.304E+01 -.302E+02 0.458E+02 -.384E+01 0.318E+02 -.487E+02 0.813E+00 -.152E+01 0.280E+01 0.178E-04 0.758E-04 -.805E-04
-.355E+02 -.360E+02 -.191E+02 0.374E+02 0.377E+02 0.208E+02 -.188E+01 -.179E+01 -.178E+01 0.147E-04 0.700E-04 0.220E-04
0.238E+02 -.129E+02 -.771E+01 -.261E+02 0.982E+01 0.108E+02 0.227E+01 0.328E+01 -.316E+01 0.397E-04 0.613E-04 0.300E-04
-----------------------------------------------------------------------------------------------
-.140E+01 -.115E+02 -.120E+02 0.711E-13 -.853E-13 0.338E-13 0.140E+01 0.115E+02 0.120E+02 0.321E-03 -.428E-03 0.207E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69661 2.27913 4.91734 0.041077 0.079152 -0.026508
5.76799 4.66422 4.09918 0.065402 -0.152361 -0.002527
3.20441 3.52087 6.79451 -0.022281 -0.053047 -0.077461
3.63609 5.73808 5.29929 0.039738 -0.081381 0.021422
3.29830 2.22117 5.78061 0.152198 0.096518 0.029090
6.06055 3.08856 4.48179 0.135301 0.028134 -0.044349
2.97145 5.14805 6.67754 -0.157724 0.010359 0.229521
5.02690 6.07726 4.48257 -0.012787 -0.207213 0.067891
3.30828 0.99385 6.60577 0.010332 -0.061102 0.087855
2.15058 2.22433 4.83489 -0.016079 0.033413 -0.049513
6.58818 2.40746 3.26076 -0.020857 0.103293 0.153575
7.04390 3.09001 5.61683 -0.140203 -0.096958 -0.131638
1.50823 5.43014 6.61818 0.078987 0.007828 -0.004491
3.61574 5.77926 7.86811 -0.036143 -0.054652 -0.075485
3.48280 8.43454 4.47195 -0.081512 0.176558 0.032815
4.66808 6.75996 3.22685 0.012595 0.018703 -0.160871
5.91925 6.91906 5.33186 -0.003151 -0.063313 -0.006156
3.15353 7.94923 4.94259 -0.044893 0.216069 -0.043172
-----------------------------------------------------------------------------------
total drift: 0.003216 -0.013433 0.009122
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2251985667 eV
energy without entropy= -91.2414557579 energy(sigma->0) = -91.23061763
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.214
2 1.235 2.975 0.005 4.215
3 1.239 2.964 0.006 4.209
4 1.236 2.977 0.005 4.218
5 0.673 0.956 0.303 1.932
6 0.669 0.945 0.302 1.917
7 0.673 0.957 0.305 1.935
8 0.675 0.956 0.305 1.936
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 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 0.158 0.001 0.000 0.160
16 0.154 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.71 1.24 26.11
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 157.674
User time (sec): 156.834
System time (sec): 0.840
Elapsed time (sec): 157.820
Maximum memory used (kb): 884696.
Average memory used (kb): N/A
Minor page faults: 167648
Major page faults: 0
Voluntary context switches: 2773