./iterations/neb0_image08_iter137_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 02:52:24
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 0.471 0.223 0.492- 6 1.64 5 1.65
2 0.575 0.460 0.405- 8 1.64 6 1.65
3 0.323 0.349 0.680- 5 1.64 7 1.65
4 0.375 0.578 0.544- 7 1.63 8 1.64
5 0.331 0.221 0.577- 9 1.48 10 1.49 3 1.64 1 1.65
6 0.607 0.304 0.447- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.302 0.513 0.674- 13 1.49 14 1.49 4 1.63 3 1.65
8 0.509 0.603 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.328 0.097 0.658- 5 1.48
10 0.217 0.225 0.482- 5 1.49
11 0.662 0.234 0.329- 6 1.48
12 0.703 0.305 0.561- 6 1.49
13 0.156 0.544 0.662- 7 1.49
14 0.360 0.569 0.799- 7 1.49
15 0.329 0.872 0.438- 18 0.75
16 0.468 0.676 0.331- 8 1.48
17 0.608 0.680 0.534- 8 1.49
18 0.285 0.819 0.467- 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)
0.471227460 0.223205760 0.491586590
0.575043720 0.460142020 0.404899410
0.323076950 0.349244590 0.679596550
0.374710490 0.578083630 0.543786440
0.330710380 0.220723520 0.577220030
0.607127640 0.303955130 0.446981960
0.301581780 0.513012260 0.673862980
0.509479950 0.602591310 0.453160940
0.328116150 0.096641790 0.658130670
0.216689620 0.225190940 0.481562860
0.662235450 0.234146660 0.328571960
0.702998260 0.305452220 0.560759950
0.156438690 0.544163990 0.661562020
0.360469840 0.568648750 0.798873620
0.329217230 0.872485590 0.437765230
0.467820130 0.676276700 0.331335250
0.608258590 0.679650830 0.534448370
0.284883860 0.818902280 0.466953050
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)
0.47122746 0.22320576 0.49158659
0.57504372 0.46014202 0.40489941
0.32307695 0.34924459 0.67959655
0.37471049 0.57808363 0.54378644
0.33071038 0.22072352 0.57722003
0.60712764 0.30395513 0.44698196
0.30158178 0.51301226 0.67386298
0.50947995 0.60259131 0.45316094
0.32811615 0.09664179 0.65813067
0.21668962 0.22519094 0.48156286
0.66223545 0.23414666 0.32857196
0.70299826 0.30545222 0.56075995
0.15643869 0.54416399 0.66156202
0.36046984 0.56864875 0.79887362
0.32921723 0.87248559 0.43776523
0.46782013 0.67627670 0.33133525
0.60825859 0.67965083 0.53444837
0.28488386 0.81890228 0.46695305
position of ions in cartesian coordinates (Angst):
4.71227460 2.23205760 4.91586590
5.75043720 4.60142020 4.04899410
3.23076950 3.49244590 6.79596550
3.74710490 5.78083630 5.43786440
3.30710380 2.20723520 5.77220030
6.07127640 3.03955130 4.46981960
3.01581780 5.13012260 6.73862980
5.09479950 6.02591310 4.53160940
3.28116150 0.96641790 6.58130670
2.16689620 2.25190940 4.81562860
6.62235450 2.34146660 3.28571960
7.02998260 3.05452220 5.60759950
1.56438690 5.44163990 6.61562020
3.60469840 5.68648750 7.98873620
3.29217230 8.72485590 4.37765230
4.67820130 6.76276700 3.31335250
6.08258590 6.79650830 5.34448370
2.84883860 8.18902280 4.66953050
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
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) : 0.3750099E+03 (-0.1428180E+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 = 1080.08286197
-Hartree energ DENC = -2871.05469246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12759786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00680185
eigenvalues EBANDS = -266.87746497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.00992225 eV
energy without entropy = 375.00312040 energy(sigma->0) = 375.00765496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715456E+03 (-0.3591125E+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 = 1080.08286197
-Hartree energ DENC = -2871.05469246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12759786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00156114
eigenvalues EBANDS = -638.41779956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.46434695 eV
energy without entropy = 3.46278581 energy(sigma->0) = 3.46382657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001655E+03 (-0.9983990E+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 = 1080.08286197
-Hartree energ DENC = -2871.05469246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12759786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01458117
eigenvalues EBANDS = -738.59633166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70116513 eV
energy without entropy = -96.71574630 energy(sigma->0) = -96.70602552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4492609E+01 (-0.4481597E+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 = 1080.08286197
-Hartree energ DENC = -2871.05469246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12759786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01876099
eigenvalues EBANDS = -743.09312075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.19377440 eV
energy without entropy = -101.21253539 energy(sigma->0) = -101.20002806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8821021E-01 (-0.8817899E-01)
number of electron 49.9999984 magnetization
augmentation part 2.6988841 magnetization
Broyden mixing:
rms(total) = 0.22713E+01 rms(broyden)= 0.22704E+01
rms(prec ) = 0.27734E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -2871.05469246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.12759786
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01837023
eigenvalues EBANDS = -743.18094020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28198461 eV
energy without entropy = -101.30035484 energy(sigma->0) = -101.28810802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.8647799E+01 (-0.3080309E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1303919 magnetization
Broyden mixing:
rms(total) = 0.11883E+01 rms(broyden)= 0.11879E+01
rms(prec ) = 0.13206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -2972.78610610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95250632
PAW double counting = 3160.48298876 -3098.87352254
entropy T*S EENTRO = 0.01953283
eigenvalues EBANDS = -638.14759839
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63418597 eV
energy without entropy = -92.65371880 energy(sigma->0) = -92.64069691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8660674E+00 (-0.1717777E+00)
number of electron 49.9999988 magnetization
augmentation part 2.0442313 magnetization
Broyden mixing:
rms(total) = 0.48017E+00 rms(broyden)= 0.48011E+00
rms(prec ) = 0.58380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2811
1.1169 1.4453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -2999.29147339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13646527
PAW double counting = 4881.11392757 -4819.63090952
entropy T*S EENTRO = 0.01681815
eigenvalues EBANDS = -612.83095978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76811853 eV
energy without entropy = -91.78493668 energy(sigma->0) = -91.77372458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3772014E+00 (-0.5561982E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0636848 magnetization
Broyden mixing:
rms(total) = 0.16094E+00 rms(broyden)= 0.16092E+00
rms(prec ) = 0.21959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4717
2.1915 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3014.85227955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43948246
PAW double counting = 5658.36099615 -5596.88893594
entropy T*S EENTRO = 0.01492182
eigenvalues EBANDS = -598.18311522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39091712 eV
energy without entropy = -91.40583893 energy(sigma->0) = -91.39589106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7970814E-01 (-0.1305773E-01)
number of electron 49.9999988 magnetization
augmentation part 2.0660027 magnetization
Broyden mixing:
rms(total) = 0.42125E-01 rms(broyden)= 0.42104E-01
rms(prec ) = 0.84901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5840
2.4445 1.1002 1.1002 1.6912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3030.43615797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43207057
PAW double counting = 5959.51113297 -5898.09202563
entropy T*S EENTRO = 0.01478615
eigenvalues EBANDS = -583.45902823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31120897 eV
energy without entropy = -91.32599513 energy(sigma->0) = -91.31613769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8203328E-02 (-0.4510961E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0552868 magnetization
Broyden mixing:
rms(total) = 0.30274E-01 rms(broyden)= 0.30262E-01
rms(prec ) = 0.52864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6454
2.4816 2.4816 0.9471 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3040.36401582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82628875
PAW double counting = 5976.58504576 -5915.18200509
entropy T*S EENTRO = 0.01518960
eigenvalues EBANDS = -573.90152199
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30300564 eV
energy without entropy = -91.31819524 energy(sigma->0) = -91.30806884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4445819E-02 (-0.1206472E-02)
number of electron 49.9999988 magnetization
augmentation part 2.0620297 magnetization
Broyden mixing:
rms(total) = 0.13340E-01 rms(broyden)= 0.13333E-01
rms(prec ) = 0.29042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6672
2.8154 1.9541 1.9541 0.9513 1.1641 1.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3041.58008601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73600704
PAW double counting = 5895.90628292 -5834.45779748
entropy T*S EENTRO = 0.01512852
eigenvalues EBANDS = -572.64499963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30745146 eV
energy without entropy = -91.32257999 energy(sigma->0) = -91.31249430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3228286E-02 (-0.3019745E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0628845 magnetization
Broyden mixing:
rms(total) = 0.11252E-01 rms(broyden)= 0.11250E-01
rms(prec ) = 0.19309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7525
3.4757 2.5654 1.9526 0.9975 0.9975 1.1396 1.1396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3044.53917024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83293998
PAW double counting = 5912.82428186 -5851.37168558
entropy T*S EENTRO = 0.01505787
eigenvalues EBANDS = -569.79011680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31067975 eV
energy without entropy = -91.32573762 energy(sigma->0) = -91.31569904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.3378965E-02 (-0.1056880E-03)
number of electron 49.9999988 magnetization
augmentation part 2.0611300 magnetization
Broyden mixing:
rms(total) = 0.47311E-02 rms(broyden)= 0.47295E-02
rms(prec ) = 0.93073E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8520
4.4092 2.5579 2.1359 1.3470 0.9399 1.0661 1.1798 1.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3045.94836807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83922974
PAW double counting = 5909.80107919 -5848.34823018
entropy T*S EENTRO = 0.01511940
eigenvalues EBANDS = -568.39090196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31405871 eV
energy without entropy = -91.32917811 energy(sigma->0) = -91.31909851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3164490E-02 (-0.8279365E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0596330 magnetization
Broyden mixing:
rms(total) = 0.43709E-02 rms(broyden)= 0.43680E-02
rms(prec ) = 0.65546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
5.3882 2.6540 2.3615 1.4657 0.9119 1.1122 1.1122 1.0830 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3046.79211623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85728672
PAW double counting = 5919.89126978 -5858.44160201
entropy T*S EENTRO = 0.01517734
eigenvalues EBANDS = -567.56525196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31722320 eV
energy without entropy = -91.33240055 energy(sigma->0) = -91.32228232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1740844E-02 (-0.2164283E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0592959 magnetization
Broyden mixing:
rms(total) = 0.40846E-02 rms(broyden)= 0.40840E-02
rms(prec ) = 0.54574E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9956
6.3223 2.9076 2.4208 1.9294 1.1915 1.1915 1.0693 1.0693 0.9273 0.9273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3046.98686448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86104647
PAW double counting = 5921.41604182 -5859.96749771
entropy T*S EENTRO = 0.01513914
eigenvalues EBANDS = -567.37484245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31896405 eV
energy without entropy = -91.33410319 energy(sigma->0) = -91.32401043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1161602E-02 (-0.4041353E-04)
number of electron 49.9999988 magnetization
augmentation part 2.0609179 magnetization
Broyden mixing:
rms(total) = 0.21555E-02 rms(broyden)= 0.21529E-02
rms(prec ) = 0.29541E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
6.8291 3.1820 2.5367 2.0034 1.1547 1.1547 1.2225 0.9459 0.9459 1.0032
1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3046.77842572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84326279
PAW double counting = 5912.99425441 -5851.54212536
entropy T*S EENTRO = 0.01511331
eigenvalues EBANDS = -567.57021824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32012565 eV
energy without entropy = -91.33523896 energy(sigma->0) = -91.32516342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3774131E-03 (-0.8276454E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0608841 magnetization
Broyden mixing:
rms(total) = 0.14352E-02 rms(broyden)= 0.14346E-02
rms(prec ) = 0.18327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0176
6.9488 3.5073 2.6546 2.3397 1.7224 1.0554 1.0554 1.0587 1.0587 0.9095
0.9503 0.9503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3046.80050284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84419832
PAW double counting = 5913.81146133 -5852.36003327
entropy T*S EENTRO = 0.01513880
eigenvalues EBANDS = -567.54877856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32050306 eV
energy without entropy = -91.33564186 energy(sigma->0) = -91.32554933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2630604E-03 (-0.4621947E-05)
number of electron 49.9999988 magnetization
augmentation part 2.0606399 magnetization
Broyden mixing:
rms(total) = 0.10094E-02 rms(broyden)= 0.10092E-02
rms(prec ) = 0.12313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0452
7.3549 4.2043 2.6818 2.4215 1.8297 1.1667 1.1667 1.0728 1.0728 0.9185
0.8726 0.9129 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3046.78084465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84347593
PAW double counting = 5913.94158247 -5852.49036191
entropy T*S EENTRO = 0.01514029
eigenvalues EBANDS = -567.56777142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32076612 eV
energy without entropy = -91.33590642 energy(sigma->0) = -91.32581289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.4787119E-04 (-0.6962722E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0604926 magnetization
Broyden mixing:
rms(total) = 0.45967E-03 rms(broyden)= 0.45950E-03
rms(prec ) = 0.59414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0268
7.6052 4.2887 2.6986 2.4525 1.7814 1.0083 1.0083 1.1730 1.1730 1.2711
1.0183 0.9438 0.9766 0.9766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3046.78872551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84422857
PAW double counting = 5914.80147950 -5853.35059525
entropy T*S EENTRO = 0.01513582
eigenvalues EBANDS = -567.56035028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32081400 eV
energy without entropy = -91.33594981 energy(sigma->0) = -91.32585927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.3598625E-04 (-0.9479762E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0605587 magnetization
Broyden mixing:
rms(total) = 0.27289E-03 rms(broyden)= 0.27245E-03
rms(prec ) = 0.36056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0103
7.8383 4.5240 2.5912 2.5912 1.8541 1.8541 0.9803 0.9803 1.1389 1.1389
1.0278 1.0278 0.8715 0.8715 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3046.77793967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84374011
PAW double counting = 5914.92300788 -5853.47201376
entropy T*S EENTRO = 0.01512991
eigenvalues EBANDS = -567.57078761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32084998 eV
energy without entropy = -91.33597989 energy(sigma->0) = -91.32589329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1325091E-04 (-0.2597746E-06)
number of electron 49.9999988 magnetization
augmentation part 2.0605345 magnetization
Broyden mixing:
rms(total) = 0.27190E-03 rms(broyden)= 0.27186E-03
rms(prec ) = 0.34659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
7.9088 4.6460 2.7556 2.5111 1.9046 1.9046 1.0248 1.0248 1.1399 1.1399
0.9257 0.9257 1.0103 1.0103 0.9029 0.9029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3046.78486624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84421020
PAW double counting = 5915.33109059 -5853.88027266
entropy T*S EENTRO = 0.01513137
eigenvalues EBANDS = -567.56416966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32086323 eV
energy without entropy = -91.33599461 energy(sigma->0) = -91.32590702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.4857446E-05 (-0.9370327E-07)
number of electron 49.9999988 magnetization
augmentation part 2.0605345 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1080.08286197
-Hartree energ DENC = -3046.78733541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84433112
PAW double counting = 5915.46321736 -5854.01247521
entropy T*S EENTRO = 0.01513310
eigenvalues EBANDS = -567.56175222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32086809 eV
energy without entropy = -91.33600119 energy(sigma->0) = -91.32591246
--------------------------------------------------------------------------------------------------------
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 -79.6975 2 -79.7326 3 -79.7223 4 -79.8266 5 -93.1376
6 -93.1513 7 -93.1584 8 -93.1653 9 -39.6968 10 -39.6705
11 -39.7099 12 -39.6513 13 -39.6678 14 -39.6770 15 -40.3762
16 -39.6565 17 -39.6829 18 -40.3938
E-fermi : -5.7318 XC(G=0): -2.5931 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3615 2.00000
2 -23.8437 2.00000
3 -23.8085 2.00000
4 -23.2755 2.00000
5 -14.3055 2.00000
6 -13.1638 2.00000
7 -12.9819 2.00000
8 -11.0927 2.00000
9 -10.2872 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.571 0.048 0.025 -0.002 -0.061 -0.031 0.003
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-0.020 0.025 0.012 -10.251 0.061 -0.017 12.663 -0.082
0.002 -0.002 -0.038 0.061 -10.352 0.051 -0.082 12.797
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.052 -0.084 0.419 0.015 -0.024 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 147.57938 1205.43198 -272.93058 -33.34005 -49.96970 -731.19520
Hartree 839.60657 1662.04669 545.12856 -35.21110 -33.78596 -472.95309
E(xc) -204.54963 -204.03113 -204.87541 0.06290 -0.09069 -0.65957
Local -1564.66121 -3426.59793 -861.61004 72.13838 80.48449 1178.61225
n-local 14.69640 14.61590 15.49253 -0.34527 0.38669 0.97264
augment 7.60911 6.94373 7.91512 -0.05155 0.05321 0.77799
Kinetic 749.34781 731.21440 760.94261 -3.48939 2.76820 23.92284
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8385125 -2.8432946 -2.4041659 -0.2360666 -0.1537593 -0.5221447
in kB -4.5478004 -4.5554621 -3.8519000 -0.3782205 -0.2463497 -0.8365684
external PRESSURE = -4.3183875 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
-----------------------------------------------------------------------------------------------
-.325E+02 0.183E+03 0.637E+02 0.333E+02 -.199E+03 -.717E+02 -.845E+00 0.155E+02 0.800E+01 0.915E-04 -.164E-03 0.527E-04
-.138E+03 -.466E+02 0.159E+03 0.145E+03 0.486E+02 -.176E+03 -.658E+01 -.224E+01 0.180E+02 0.175E-03 0.229E-03 -.589E-03
0.799E+02 0.640E+02 -.196E+03 -.771E+02 -.703E+02 0.217E+03 -.282E+01 0.652E+01 -.211E+02 0.732E-05 -.468E-04 0.817E-03
0.887E+02 -.150E+03 0.153E+02 -.101E+03 0.158E+03 -.240E+02 0.120E+02 -.856E+01 0.847E+01 0.102E-03 0.197E-03 0.145E-03
0.117E+03 0.140E+03 -.824E+01 -.119E+03 -.142E+03 0.807E+01 0.278E+01 0.216E+01 0.766E-01 -.285E-03 0.307E-03 0.610E-03
-.165E+03 0.809E+02 0.379E+02 0.168E+03 -.825E+02 -.376E+02 -.350E+01 0.161E+01 -.258E+00 0.145E-03 0.667E-03 -.266E-03
0.105E+03 -.887E+02 -.135E+03 -.107E+03 0.907E+02 0.137E+03 0.137E+01 -.222E+01 -.166E+01 0.651E-04 -.477E-03 0.246E-03
-.729E+02 -.156E+03 0.591E+02 0.742E+02 0.159E+03 -.601E+02 -.122E+01 -.301E+01 0.887E+00 0.256E-03 -.398E-03 -.222E-03
0.108E+02 0.423E+02 -.274E+02 -.108E+02 -.451E+02 0.293E+02 0.565E-01 0.271E+01 -.176E+01 -.381E-04 -.504E-04 0.664E-04
0.452E+02 0.143E+02 0.281E+02 -.476E+02 -.142E+02 -.301E+02 0.242E+01 -.762E-01 0.203E+01 -.524E-04 -.159E-05 0.245E-04
-.297E+02 0.264E+02 0.390E+02 0.309E+02 -.279E+02 -.417E+02 -.120E+01 0.154E+01 0.259E+01 0.341E-04 0.487E-05 -.809E-04
-.448E+02 0.916E+01 -.294E+02 0.469E+02 -.916E+01 0.319E+02 -.204E+01 -.310E-01 -.241E+01 0.410E-04 0.461E-04 0.399E-04
0.508E+02 -.168E+02 -.954E+01 -.539E+02 0.174E+02 0.930E+01 0.309E+01 -.668E+00 0.266E+00 -.210E-04 -.214E-04 0.709E-04
-.685E+01 -.237E+02 -.488E+02 0.809E+01 0.249E+02 0.515E+02 -.125E+01 -.118E+01 -.267E+01 0.106E-04 0.432E-05 0.546E-04
-.225E+01 -.212E+02 0.165E+02 0.508E+01 0.248E+02 -.184E+02 -.293E+01 -.355E+01 0.195E+01 0.332E-04 -.309E-05 0.362E-04
0.428E+01 -.313E+02 0.437E+02 -.515E+01 0.329E+02 -.464E+02 0.925E+00 -.160E+01 0.265E+01 0.376E-04 0.196E-04 -.485E-04
-.376E+02 -.345E+02 -.182E+02 0.396E+02 0.361E+02 0.199E+02 -.207E+01 -.163E+01 -.170E+01 -.182E-04 0.227E-05 -.484E-06
0.265E+02 -.112E+01 -.235E+00 -.294E+02 -.233E+01 0.213E+01 0.296E+01 0.358E+01 -.193E+01 0.596E-04 0.374E-04 0.315E-04
-----------------------------------------------------------------------------------------------
-.113E+01 -.883E+01 -.114E+02 -.959E-13 0.315E-13 0.258E-13 0.111E+01 0.882E+01 0.114E+02 0.644E-03 0.353E-03 0.987E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71227 2.23206 4.91587 -0.065006 0.039633 0.002250
5.75044 4.60142 4.04899 0.004290 -0.185562 0.045245
3.23077 3.49245 6.79597 -0.039082 0.202100 -0.013651
3.74710 5.78084 5.43786 0.146097 0.035421 -0.255466
3.30710 2.20724 5.77220 0.115075 -0.076816 -0.088587
6.07128 3.03955 4.46982 -0.039621 0.059286 0.014935
3.01582 5.13012 6.73863 -0.241250 -0.193845 0.415382
5.09480 6.02591 4.53161 0.033238 0.138250 -0.088750
3.28116 0.96642 6.58131 0.010281 -0.019661 0.064476
2.16690 2.25191 4.81563 -0.000395 0.025568 -0.030991
6.62235 2.34147 3.28572 0.030436 0.021675 -0.059479
7.02998 3.05452 5.60760 0.027279 -0.026022 0.041457
1.56439 5.44164 6.61562 0.029752 -0.028313 0.023029
3.60470 5.68649 7.98874 -0.017289 -0.021447 -0.027972
3.29217 8.72486 4.37765 -0.103910 -0.015283 0.041368
4.67820 6.76277 3.31335 0.062632 -0.024887 -0.007638
6.08259 6.79651 5.34448 -0.001881 -0.063225 -0.036056
2.84884 8.18902 4.66953 0.049355 0.133127 -0.039553
-----------------------------------------------------------------------------------
total drift: -0.014143 -0.004258 0.007237
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3208680898 eV
energy without entropy= -91.3360011944 energy(sigma->0) = -91.32591246
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.215
2 1.236 2.972 0.005 4.213
3 1.239 2.965 0.005 4.209
4 1.235 2.984 0.005 4.224
5 0.673 0.957 0.305 1.935
6 0.672 0.955 0.305 1.931
7 0.673 0.960 0.309 1.943
8 0.673 0.957 0.307 1.937
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.024
User time (sec): 158.224
System time (sec): 0.800
Elapsed time (sec): 159.175
Maximum memory used (kb): 888636.
Average memory used (kb): N/A
Minor page faults: 161926
Major page faults: 0
Voluntary context switches: 3843