./iterations/neb0_image03_iter125_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 02:18:38
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 0.466 0.241 0.486- 5 1.64 6 1.64
2 0.527 0.483 0.384- 6 1.64 8 1.65
3 0.321 0.360 0.681- 5 1.64 7 1.64
4 0.322 0.609 0.591- 18 0.97 7 1.65
5 0.329 0.235 0.576- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.587 0.339 0.434- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.270 0.513 0.715- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.539 0.647 0.379- 16 1.49 15 1.50 17 1.50 2 1.65
9 0.331 0.110 0.655- 5 1.49
10 0.210 0.240 0.485- 5 1.49
11 0.650 0.270 0.318- 6 1.49
12 0.683 0.362 0.546- 6 1.49
13 0.121 0.515 0.723- 7 1.49
14 0.331 0.553 0.845- 7 1.49
15 0.407 0.711 0.352- 8 1.50
16 0.632 0.682 0.267- 8 1.49
17 0.596 0.701 0.507- 8 1.50
18 0.290 0.701 0.588- 4 0.97
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)
0.465804880 0.241398280 0.486446540
0.526858950 0.482889510 0.384217280
0.320970990 0.360461930 0.681398300
0.321672670 0.608903600 0.591243270
0.328561670 0.235487480 0.575675760
0.586959770 0.338889330 0.433690950
0.269521920 0.512743440 0.715304940
0.539341500 0.647170310 0.379098370
0.330957550 0.109724320 0.654782370
0.210492590 0.239671630 0.484998450
0.649975900 0.270028540 0.318051870
0.683047650 0.361957370 0.545500310
0.120592000 0.515347440 0.723186160
0.331410940 0.553085720 0.844650120
0.406522170 0.710744120 0.351512220
0.631645140 0.681940780 0.266848910
0.595854800 0.701427280 0.506831440
0.289895050 0.700646910 0.587620670
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)
0.46580488 0.24139828 0.48644654
0.52685895 0.48288951 0.38421728
0.32097099 0.36046193 0.68139830
0.32167267 0.60890360 0.59124327
0.32856167 0.23548748 0.57567576
0.58695977 0.33888933 0.43369095
0.26952192 0.51274344 0.71530494
0.53934150 0.64717031 0.37909837
0.33095755 0.10972432 0.65478237
0.21049259 0.23967163 0.48499845
0.64997590 0.27002854 0.31805187
0.68304765 0.36195737 0.54550031
0.12059200 0.51534744 0.72318616
0.33141094 0.55308572 0.84465012
0.40652217 0.71074412 0.35151222
0.63164514 0.68194078 0.26684891
0.59585480 0.70142728 0.50683144
0.28989505 0.70064691 0.58762067
position of ions in cartesian coordinates (Angst):
4.65804880 2.41398280 4.86446540
5.26858950 4.82889510 3.84217280
3.20970990 3.60461930 6.81398300
3.21672670 6.08903600 5.91243270
3.28561670 2.35487480 5.75675760
5.86959770 3.38889330 4.33690950
2.69521920 5.12743440 7.15304940
5.39341500 6.47170310 3.79098370
3.30957550 1.09724320 6.54782370
2.10492590 2.39671630 4.84998450
6.49975900 2.70028540 3.18051870
6.83047650 3.61957370 5.45500310
1.20592000 5.15347440 7.23186160
3.31410940 5.53085720 8.44650120
4.06522170 7.10744120 3.51512220
6.31645140 6.81940780 2.66848910
5.95854800 7.01427280 5.06831440
2.89895050 7.00646910 5.87620670
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3665864E+03 (-0.1431910E+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 = 951.62622935
-Hartree energ DENC = -2745.68481441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93047740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00401573
eigenvalues EBANDS = -272.01437251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.58635354 eV
energy without entropy = 366.58233781 energy(sigma->0) = 366.58501497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3643569E+03 (-0.3531681E+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 = 951.62622935
-Hartree energ DENC = -2745.68481441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93047740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -636.36868312
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.22947668 eV
energy without entropy = 2.22802720 energy(sigma->0) = 2.22899352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9808468E+02 (-0.9778020E+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 = 951.62622935
-Hartree energ DENC = -2745.68481441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93047740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02652136
eigenvalues EBANDS = -734.47843997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.85520829 eV
energy without entropy = -95.88172965 energy(sigma->0) = -95.86404875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4329546E+01 (-0.4319953E+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 = 951.62622935
-Hartree energ DENC = -2745.68481441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93047740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03128708
eigenvalues EBANDS = -738.81275211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18475471 eV
energy without entropy = -100.21604179 energy(sigma->0) = -100.19518373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8577351E-01 (-0.8573841E-01)
number of electron 50.0000125 magnetization
augmentation part 2.6726667 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2745.68481441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93047740
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03091551
eigenvalues EBANDS = -738.89815405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27052822 eV
energy without entropy = -100.30144372 energy(sigma->0) = -100.28083339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8585602E+01 (-0.3072408E+01)
number of electron 50.0000107 magnetization
augmentation part 2.1126330 magnetization
Broyden mixing:
rms(total) = 0.11622E+01 rms(broyden)= 0.11618E+01
rms(prec ) = 0.12987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
1.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2848.86014076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63505663
PAW double counting = 3106.75932086 -3045.17214510
entropy T*S EENTRO = 0.02629812
eigenvalues EBANDS = -632.33469653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68492624 eV
energy without entropy = -91.71122436 energy(sigma->0) = -91.69369228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8424575E+00 (-0.1820868E+00)
number of electron 50.0000107 magnetization
augmentation part 2.0261182 magnetization
Broyden mixing:
rms(total) = 0.48209E+00 rms(broyden)= 0.48202E+00
rms(prec ) = 0.59165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
1.1391 1.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2875.81617499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74374484
PAW double counting = 4729.30313155 -4667.83330177
entropy T*S EENTRO = 0.02648893
eigenvalues EBANDS = -606.52773788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84246877 eV
energy without entropy = -90.86895771 energy(sigma->0) = -90.85129842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4014194E+00 (-0.5630913E-01)
number of electron 50.0000106 magnetization
augmentation part 2.0487154 magnetization
Broyden mixing:
rms(total) = 0.16673E+00 rms(broyden)= 0.16672E+00
rms(prec ) = 0.23311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4617
2.1863 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2891.38344380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99686178
PAW double counting = 5447.92270662 -5386.45912543
entropy T*S EENTRO = 0.02607995
eigenvalues EBANDS = -591.80550901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44104935 eV
energy without entropy = -90.46712931 energy(sigma->0) = -90.44974267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9519962E-01 (-0.1301039E-01)
number of electron 50.0000107 magnetization
augmentation part 2.0524907 magnetization
Broyden mixing:
rms(total) = 0.45292E-01 rms(broyden)= 0.45264E-01
rms(prec ) = 0.93272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
2.3020 1.1607 1.1607 1.0411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2907.32811949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99774073
PAW double counting = 5747.44474948 -5686.03432087
entropy T*S EENTRO = 0.02507110
eigenvalues EBANDS = -576.71235121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34584973 eV
energy without entropy = -90.37092083 energy(sigma->0) = -90.35420676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8186029E-02 (-0.3688158E-02)
number of electron 50.0000107 magnetization
augmentation part 2.0443887 magnetization
Broyden mixing:
rms(total) = 0.33112E-01 rms(broyden)= 0.33097E-01
rms(prec ) = 0.64741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4197
2.1664 1.8588 1.0938 1.0938 0.8857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2914.11704733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28779204
PAW double counting = 5777.28552908 -5715.88764689
entropy T*S EENTRO = 0.02553071
eigenvalues EBANDS = -570.19320185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33766370 eV
energy without entropy = -90.36319441 energy(sigma->0) = -90.34617394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.2762958E-02 (-0.7844512E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0458909 magnetization
Broyden mixing:
rms(total) = 0.15326E-01 rms(broyden)= 0.15311E-01
rms(prec ) = 0.40388E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4816
2.5679 2.3590 1.0748 1.0748 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2917.21024577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32911819
PAW double counting = 5742.69466760 -5681.26869963
entropy T*S EENTRO = 0.02619945
eigenvalues EBANDS = -567.17284704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34042666 eV
energy without entropy = -90.36662611 energy(sigma->0) = -90.34915981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1870163E-02 (-0.3041523E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0456007 magnetization
Broyden mixing:
rms(total) = 0.11256E-01 rms(broyden)= 0.11253E-01
rms(prec ) = 0.25549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5415
2.8004 2.6471 1.1932 1.1932 1.0220 0.9671 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2920.51615682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42402541
PAW double counting = 5737.11326305 -5675.67670150
entropy T*S EENTRO = 0.02600636
eigenvalues EBANDS = -563.97411386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34229682 eV
energy without entropy = -90.36830318 energy(sigma->0) = -90.35096561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.4781194E-02 (-0.3062332E-03)
number of electron 50.0000107 magnetization
augmentation part 2.0466838 magnetization
Broyden mixing:
rms(total) = 0.85402E-02 rms(broyden)= 0.85337E-02
rms(prec ) = 0.15517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6668
3.5163 2.5395 2.2575 1.1275 1.1275 0.9280 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2922.26539498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42841508
PAW double counting = 5719.98111318 -5658.53136835
entropy T*S EENTRO = 0.02588099
eigenvalues EBANDS = -562.24710448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34707802 eV
energy without entropy = -90.37295900 energy(sigma->0) = -90.35570501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4136984E-02 (-0.1046357E-03)
number of electron 50.0000106 magnetization
augmentation part 2.0448366 magnetization
Broyden mixing:
rms(total) = 0.41936E-02 rms(broyden)= 0.41914E-02
rms(prec ) = 0.78795E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7304
4.5502 2.5926 2.2547 1.1133 1.1133 1.1132 0.9423 0.9469 0.9469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2923.64047587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46365689
PAW double counting = 5727.12893952 -5665.68224317
entropy T*S EENTRO = 0.02591821
eigenvalues EBANDS = -560.90839111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35121500 eV
energy without entropy = -90.37713321 energy(sigma->0) = -90.35985440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1971231E-02 (-0.3104303E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0451933 magnetization
Broyden mixing:
rms(total) = 0.22526E-02 rms(broyden)= 0.22508E-02
rms(prec ) = 0.48157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
5.3192 2.6665 2.3423 1.2224 1.2224 0.9423 1.0949 1.0949 0.9526 0.9526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2923.78624505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45382187
PAW double counting = 5722.20228981 -5660.75382648
entropy T*S EENTRO = 0.02594433
eigenvalues EBANDS = -560.75655125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35318623 eV
energy without entropy = -90.37913056 energy(sigma->0) = -90.36183434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1725338E-02 (-0.1383911E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0454412 magnetization
Broyden mixing:
rms(total) = 0.13881E-02 rms(broyden)= 0.13877E-02
rms(prec ) = 0.27977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8867
6.0309 2.8411 2.4823 1.9947 0.9576 0.9576 1.1405 1.1405 1.1424 1.1424
0.9231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2923.84193465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44795980
PAW double counting = 5722.12325127 -5660.67496530
entropy T*S EENTRO = 0.02594260
eigenvalues EBANDS = -560.69654582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35491157 eV
energy without entropy = -90.38085416 energy(sigma->0) = -90.36355910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1074005E-02 (-0.1120931E-04)
number of electron 50.0000106 magnetization
augmentation part 2.0453987 magnetization
Broyden mixing:
rms(total) = 0.64268E-03 rms(broyden)= 0.64250E-03
rms(prec ) = 0.11623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9827
6.9146 3.5387 2.4173 2.4173 0.9579 0.9579 1.2230 1.2230 1.1138 1.1138
1.0000 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2923.87937505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44514801
PAW double counting = 5723.12906206 -5661.68114682
entropy T*S EENTRO = 0.02595419
eigenvalues EBANDS = -560.65700851
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35598557 eV
energy without entropy = -90.38193976 energy(sigma->0) = -90.36463697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2597139E-03 (-0.2364477E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0454167 magnetization
Broyden mixing:
rms(total) = 0.54472E-03 rms(broyden)= 0.54446E-03
rms(prec ) = 0.81501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0004
7.2023 3.7843 2.5155 2.2166 1.4494 1.4494 0.9538 0.9538 1.3332 1.1314
1.1314 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2923.84595043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44278560
PAW double counting = 5723.14983356 -5661.70155105
entropy T*S EENTRO = 0.02594472
eigenvalues EBANDS = -560.68868823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35624529 eV
energy without entropy = -90.38219000 energy(sigma->0) = -90.36489353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1245647E-03 (-0.1385485E-05)
number of electron 50.0000106 magnetization
augmentation part 2.0454448 magnetization
Broyden mixing:
rms(total) = 0.40448E-03 rms(broyden)= 0.40431E-03
rms(prec ) = 0.56740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0268
7.5624 4.2450 2.5333 2.4652 1.7716 1.4758 0.9575 0.9575 0.9302 0.9828
1.1296 1.1296 1.1171 1.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2923.83561742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44318981
PAW double counting = 5723.53405336 -5662.08556573
entropy T*S EENTRO = 0.02594035
eigenvalues EBANDS = -560.69975077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35636985 eV
energy without entropy = -90.38231021 energy(sigma->0) = -90.36501664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.4551578E-04 (-0.8356772E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0454314 magnetization
Broyden mixing:
rms(total) = 0.38567E-03 rms(broyden)= 0.38552E-03
rms(prec ) = 0.50204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0111
7.6953 4.4724 2.7057 2.4471 2.1241 1.2022 1.2022 0.9530 0.9530 1.1152
1.1152 1.1440 1.1440 0.9087 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2923.84079858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44360198
PAW double counting = 5723.50677434 -5662.05836651
entropy T*S EENTRO = 0.02594759
eigenvalues EBANDS = -560.69495473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35641537 eV
energy without entropy = -90.38236296 energy(sigma->0) = -90.36506456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1539938E-04 (-0.3827211E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0453804 magnetization
Broyden mixing:
rms(total) = 0.20106E-03 rms(broyden)= 0.20087E-03
rms(prec ) = 0.26246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
7.7350 4.7022 2.7862 2.3163 2.2974 1.2050 1.2050 0.9565 0.9565 1.2523
1.2523 1.1427 1.1427 1.0381 0.9207 0.9207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2923.84593555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44396337
PAW double counting = 5723.60783232 -5662.15957145
entropy T*S EENTRO = 0.02594744
eigenvalues EBANDS = -560.69004745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35643077 eV
energy without entropy = -90.38237821 energy(sigma->0) = -90.36507991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7915188E-05 (-0.1989891E-06)
number of electron 50.0000106 magnetization
augmentation part 2.0453804 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 951.62622935
-Hartree energ DENC = -2923.84435170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44384317
PAW double counting = 5723.46627562 -5662.01804304
entropy T*S EENTRO = 0.02594550
eigenvalues EBANDS = -560.69148877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35643868 eV
energy without entropy = -90.38238419 energy(sigma->0) = -90.36508718
--------------------------------------------------------------------------------------------------------
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 -79.6645 2 -79.5350 3 -79.6701 4 -79.6999 5 -93.1082
6 -93.0439 7 -93.0095 8 -92.5892 9 -39.6920 10 -39.6622
11 -39.6047 12 -39.5988 13 -39.5145 14 -39.5131 15 -39.5207
16 -39.4032 17 -39.5024 18 -44.0707
E-fermi : -5.7130 XC(G=0): -2.6457 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2825 2.00000
2 -23.9883 2.00000
3 -23.6127 2.00000
4 -23.3011 2.00000
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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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-16.756 20.560 0.055 0.023 -0.011 -0.070 -0.029 0.014
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-0.018 0.023 0.019 -10.251 0.064 -0.026 12.662 -0.085
0.009 -0.011 -0.043 0.064 -10.331 0.057 -0.085 12.769
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total augmentation occupancy for first ion, spin component: 1
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-0.012 -0.005 0.059 -0.088 0.400 0.017 -0.025 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -92.54266 1109.63373 -65.46691 -42.72371 -104.02012 -660.80109
Hartree 693.13314 1488.10027 742.60519 -25.98002 -61.67105 -473.95562
E(xc) -204.40257 -203.31766 -204.46290 -0.08511 -0.11400 -0.40064
Local -1192.50734 -3135.52670 -1273.03833 61.84359 160.91728 1121.09509
n-local 16.01657 16.51461 16.33828 -0.35856 -0.11187 0.24911
augment 8.05610 5.64862 8.15486 0.48381 0.23186 0.49957
Kinetic 761.73395 708.22689 765.60526 7.08348 4.49488 12.77573
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9797463 -3.1871820 -2.7314945 0.2634755 -0.2730204 -0.5378464
in kB -4.7740819 -5.1064308 -4.3763385 0.4221345 -0.4374271 -0.8617253
external PRESSURE = -4.7522837 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
-----------------------------------------------------------------------------------------------
-.456E+02 0.185E+03 0.589E+02 0.491E+02 -.203E+03 -.662E+02 -.350E+01 0.177E+02 0.733E+01 0.404E-03 -.653E-03 -.122E-03
-.326E+02 -.396E+02 0.134E+03 0.183E+02 0.359E+02 -.142E+03 0.143E+02 0.367E+01 0.887E+01 0.596E-04 0.706E-05 -.164E-03
0.418E+02 0.716E+02 -.164E+03 -.330E+02 -.770E+02 0.178E+03 -.882E+01 0.559E+01 -.144E+02 0.927E-04 -.307E-03 0.143E-03
0.325E+02 -.134E+03 0.258E+02 -.982E+01 0.115E+03 -.482E+02 -.227E+02 0.193E+02 0.224E+02 0.419E-03 0.301E-03 -.230E-03
0.109E+03 0.143E+03 -.372E+01 -.111E+03 -.145E+03 0.344E+01 0.253E+01 0.215E+01 0.315E+00 -.151E-03 -.946E-04 0.244E-03
-.166E+03 0.618E+02 0.361E+02 0.170E+03 -.622E+02 -.362E+02 -.361E+01 0.466E+00 0.323E-01 0.267E-03 0.170E-03 -.224E-03
0.989E+02 -.593E+02 -.146E+03 -.101E+03 0.612E+02 0.148E+03 0.204E+01 -.209E+01 -.222E+01 0.148E-03 -.134E-03 -.159E-03
-.462E+02 -.145E+03 0.536E+02 0.475E+02 0.149E+03 -.543E+02 -.131E+01 -.367E+01 0.646E+00 0.344E-04 -.711E-04 0.156E-04
0.832E+01 0.439E+02 -.250E+02 -.824E+01 -.466E+02 0.267E+02 -.578E-01 0.268E+01 -.171E+01 -.989E-05 -.866E-04 -.166E-04
0.452E+02 0.154E+02 0.270E+02 -.477E+02 -.153E+02 -.290E+02 0.250E+01 -.914E-01 0.192E+01 -.542E-04 -.514E-04 -.451E-05
-.315E+02 0.251E+02 0.373E+02 0.329E+02 -.266E+02 -.398E+02 -.134E+01 0.148E+01 0.249E+01 0.612E-04 -.957E-04 -.461E-05
-.453E+02 0.165E+01 -.281E+02 0.473E+02 -.119E+01 0.305E+02 -.201E+01 -.485E+00 -.235E+01 0.652E-04 -.476E-04 -.102E-04
0.496E+02 -.670E+01 -.157E+02 -.528E+02 0.675E+01 0.159E+02 0.313E+01 -.400E-01 -.162E+00 -.637E-04 -.227E-04 0.596E-05
-.785E+01 -.171E+02 -.473E+02 0.916E+01 0.179E+02 0.500E+02 -.133E+01 -.849E+00 -.275E+01 0.292E-04 0.299E-04 0.425E-04
0.249E+02 -.305E+02 0.235E+02 -.275E+02 0.317E+02 -.240E+02 0.272E+01 -.129E+01 0.568E+00 0.631E-04 0.828E-04 0.328E-04
-.273E+02 -.209E+02 0.326E+02 0.292E+02 0.217E+02 -.349E+02 -.189E+01 -.712E+00 0.231E+01 0.846E-05 0.862E-04 0.185E-05
-.274E+02 -.292E+02 -.233E+02 0.285E+02 0.303E+02 0.258E+02 -.114E+01 -.111E+01 -.262E+01 -.366E-04 0.719E-04 -.433E-04
0.376E+02 -.998E+02 0.287E+01 -.402E+02 0.108E+03 -.342E+01 0.256E+01 -.783E+01 0.531E+00 0.869E-04 -.431E-04 -.327E-05
-----------------------------------------------------------------------------------------------
0.179E+02 -.349E+02 -.212E+02 0.284E-13 -.568E-13 0.182E-12 -.178E+02 0.349E+02 0.212E+02 0.142E-02 -.858E-03 -.496E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65805 2.41398 4.86447 0.003739 -0.022456 -0.018032
5.26859 4.82890 3.84217 -0.005331 -0.040962 -0.040032
3.20971 3.60462 6.81398 -0.011984 0.163848 0.079397
3.21673 6.08904 5.91243 -0.003391 0.162435 -0.028680
3.28562 2.35487 5.75676 -0.051488 0.006388 0.035020
5.86960 3.38889 4.33691 -0.023913 0.092509 -0.027883
2.69522 5.12743 7.15305 -0.058017 -0.184718 0.121904
5.39341 6.47170 3.79098 -0.017712 0.133404 0.001835
3.30958 1.09724 6.54782 0.017584 -0.032868 0.001571
2.10493 2.39672 4.84998 -0.003064 -0.004262 -0.042809
6.49976 2.70029 3.18052 0.024411 -0.005670 0.018201
6.83048 3.61957 5.45500 0.018160 -0.023752 -0.015691
1.20592 5.15347 7.23186 -0.004284 0.005705 0.022951
3.31411 5.53086 8.44650 -0.019708 -0.029668 -0.015032
4.06522 7.10744 3.51512 0.127832 -0.127001 -0.002285
6.31645 6.81941 2.66849 0.023344 0.028860 0.005682
5.95855 7.01427 5.06831 -0.025370 -0.047499 -0.081970
2.89895 7.00647 5.87621 0.009192 -0.074293 -0.014148
-----------------------------------------------------------------------------------
total drift: 0.026935 0.001708 -0.025627
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3564386823 eV
energy without entropy= -90.3823841868 energy(sigma->0) = -90.36508718
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.976 0.005 4.217
2 1.233 2.977 0.005 4.214
3 1.234 2.979 0.005 4.217
4 1.244 2.951 0.010 4.205
5 0.671 0.960 0.311 1.942
6 0.670 0.958 0.310 1.938
7 0.674 0.961 0.300 1.935
8 0.685 0.970 0.203 1.858
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.150
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.337
User time (sec): 157.525
System time (sec): 0.812
Elapsed time (sec): 158.483
Maximum memory used (kb): 894492.
Average memory used (kb): N/A
Minor page faults: 169209
Major page faults: 0
Voluntary context switches: 2362