iterations/neb0_image02_iter262_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 08:44:02
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 0.458 0.266 0.489- 6 1.63 5 1.64
2 0.533 0.492 0.366- 6 1.64 8 1.65
3 0.312 0.356 0.699- 5 1.64 7 1.65
4 0.258 0.610 0.607- 18 0.96 7 1.66
5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.243 0.503 0.733- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.562 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.345 0.110 0.653- 5 1.48
10 0.206 0.239 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.48
12 0.682 0.377 0.536- 6 1.49
13 0.097 0.486 0.749- 7 1.48
14 0.311 0.554 0.855- 7 1.49
15 0.437 0.721 0.311- 8 1.49
16 0.673 0.682 0.261- 8 1.49
17 0.601 0.708 0.491- 8 1.50
18 0.340 0.657 0.595- 4 0.96
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)
0.457699630 0.265551810 0.489467430
0.532533320 0.492381720 0.365926600
0.311571180 0.356256250 0.699150320
0.257586050 0.609698730 0.606859700
0.326651010 0.240396000 0.584115560
0.583852420 0.349396010 0.427936650
0.243380800 0.502742860 0.732650200
0.562277880 0.654408150 0.356809070
0.345046070 0.110367060 0.653407060
0.205709440 0.239130810 0.497724420
0.641845880 0.268136760 0.318244710
0.682233260 0.376564450 0.536448100
0.097261330 0.486176260 0.749220800
0.311216490 0.553576440 0.854906750
0.436653860 0.720985850 0.311302110
0.673280970 0.681863670 0.261056100
0.600905670 0.707780030 0.491273460
0.340381060 0.657105270 0.594558830
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)
0.45769963 0.26555181 0.48946743
0.53253332 0.49238172 0.36592660
0.31157118 0.35625625 0.69915032
0.25758605 0.60969873 0.60685970
0.32665101 0.24039600 0.58411556
0.58385242 0.34939601 0.42793665
0.24338080 0.50274286 0.73265020
0.56227788 0.65440815 0.35680907
0.34504607 0.11036706 0.65340706
0.20570944 0.23913081 0.49772442
0.64184588 0.26813676 0.31824471
0.68223326 0.37656445 0.53644810
0.09726133 0.48617626 0.74922080
0.31121649 0.55357644 0.85490675
0.43665386 0.72098585 0.31130211
0.67328097 0.68186367 0.26105610
0.60090567 0.70778003 0.49127346
0.34038106 0.65710527 0.59455883
position of ions in cartesian coordinates (Angst):
4.57699630 2.65551810 4.89467430
5.32533320 4.92381720 3.65926600
3.11571180 3.56256250 6.99150320
2.57586050 6.09698730 6.06859700
3.26651010 2.40396000 5.84115560
5.83852420 3.49396010 4.27936650
2.43380800 5.02742860 7.32650200
5.62277880 6.54408150 3.56809070
3.45046070 1.10367060 6.53407060
2.05709440 2.39130810 4.97724420
6.41845880 2.68136760 3.18244710
6.82233260 3.76564450 5.36448100
0.97261330 4.86176260 7.49220800
3.11216490 5.53576440 8.54906750
4.36653860 7.20985850 3.11302110
6.73280970 6.81863670 2.61056100
6.00905670 7.07780030 4.91273460
3.40381060 6.57105270 5.94558830
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3663816E+03 (-0.1429987E+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 = 836.58179731
-Hartree energ DENC = -2630.61352429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83287040
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00473235
eigenvalues EBANDS = -272.13966594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.38156312 eV
energy without entropy = 366.38629547 energy(sigma->0) = 366.38314057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3656225E+03 (-0.3549765E+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 = 836.58179731
-Hartree energ DENC = -2630.61352429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83287040
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00222570
eigenvalues EBANDS = -637.76911451
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.75907260 eV
energy without entropy = 0.75684690 energy(sigma->0) = 0.75833070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9637119E+02 (-0.9604178E+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 = 836.58179731
-Hartree energ DENC = -2630.61352429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83287040
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02164728
eigenvalues EBANDS = -734.15972561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61211691 eV
energy without entropy = -95.63376419 energy(sigma->0) = -95.61933267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4657269E+01 (-0.4647284E+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 = 836.58179731
-Hartree energ DENC = -2630.61352429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83287040
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02788165
eigenvalues EBANDS = -738.82322890
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26938584 eV
energy without entropy = -100.29726749 energy(sigma->0) = -100.27867972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9307359E-01 (-0.9304102E-01)
number of electron 50.0000003 magnetization
augmentation part 2.6730352 magnetization
Broyden mixing:
rms(total) = 0.22245E+01 rms(broyden)= 0.22235E+01
rms(prec ) = 0.27366E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2630.61352429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83287040
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02756378
eigenvalues EBANDS = -738.91598461
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36245943 eV
energy without entropy = -100.39002320 energy(sigma->0) = -100.37164735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8682486E+01 (-0.3095179E+01)
number of electron 50.0000002 magnetization
augmentation part 2.1103430 magnetization
Broyden mixing:
rms(total) = 0.11735E+01 rms(broyden)= 0.11731E+01
rms(prec ) = 0.13065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1672
1.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2733.91832792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62557448
PAW double counting = 3107.12405283 -3045.54244858
entropy T*S EENTRO = 0.02351483
eigenvalues EBANDS = -632.20928781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67997367 eV
energy without entropy = -91.70348850 energy(sigma->0) = -91.68781194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8250729E+00 (-0.1819482E+00)
number of electron 50.0000002 magnetization
augmentation part 2.0221914 magnetization
Broyden mixing:
rms(total) = 0.48476E+00 rms(broyden)= 0.48469E+00
rms(prec ) = 0.59082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
1.1423 1.3750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2760.28111697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73386496
PAW double counting = 4743.23570143 -4681.76570025
entropy T*S EENTRO = 0.02112491
eigenvalues EBANDS = -607.01572334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85490075 eV
energy without entropy = -90.87602566 energy(sigma->0) = -90.86194239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3808036E+00 (-0.5538620E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0454640 magnetization
Broyden mixing:
rms(total) = 0.16952E+00 rms(broyden)= 0.16951E+00
rms(prec ) = 0.22961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.1996 1.1005 1.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2775.09175628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96873597
PAW double counting = 5453.11744577 -5391.64830259
entropy T*S EENTRO = 0.02029835
eigenvalues EBANDS = -593.05746687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47409714 eV
energy without entropy = -90.49439549 energy(sigma->0) = -90.48086326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8480752E-01 (-0.1350582E-01)
number of electron 50.0000002 magnetization
augmentation part 2.0489170 magnetization
Broyden mixing:
rms(total) = 0.42676E-01 rms(broyden)= 0.42654E-01
rms(prec ) = 0.84002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5427
2.4110 1.1063 1.1063 1.5472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2791.03721885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00727064
PAW double counting = 5764.10532886 -5702.69180382
entropy T*S EENTRO = 0.01989652
eigenvalues EBANDS = -578.00971148
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38928962 eV
energy without entropy = -90.40918614 energy(sigma->0) = -90.39592180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4431513E-02 (-0.4902784E-02)
number of electron 50.0000002 magnetization
augmentation part 2.0380964 magnetization
Broyden mixing:
rms(total) = 0.32874E-01 rms(broyden)= 0.32859E-01
rms(prec ) = 0.54169E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
2.2576 2.2576 0.9200 1.1241 1.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2799.88755632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38859833
PAW double counting = 5804.82607457 -5743.42761275
entropy T*S EENTRO = 0.01951798
eigenvalues EBANDS = -569.52082843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38485811 eV
energy without entropy = -90.40437610 energy(sigma->0) = -90.39136411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3787538E-02 (-0.7861070E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0413205 magnetization
Broyden mixing:
rms(total) = 0.11801E-01 rms(broyden)= 0.11798E-01
rms(prec ) = 0.30735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5448
2.6493 2.0497 1.0451 1.1098 1.2074 1.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2800.27227404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30801869
PAW double counting = 5747.06103786 -5685.62759057
entropy T*S EENTRO = 0.01924620
eigenvalues EBANDS = -569.09403229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38864565 eV
energy without entropy = -90.40789185 energy(sigma->0) = -90.39506105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3161600E-02 (-0.6902407E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0452854 magnetization
Broyden mixing:
rms(total) = 0.13937E-01 rms(broyden)= 0.13929E-01
rms(prec ) = 0.24031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5126
2.6343 2.6343 0.9783 1.1446 1.1446 1.0259 1.0259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2802.68759368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38127298
PAW double counting = 5747.52083379 -5686.07555751
entropy T*S EENTRO = 0.01888309
eigenvalues EBANDS = -566.76659441
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39180725 eV
energy without entropy = -90.41069034 energy(sigma->0) = -90.39810161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.2430856E-02 (-0.2070577E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0428751 magnetization
Broyden mixing:
rms(total) = 0.79968E-02 rms(broyden)= 0.79943E-02
rms(prec ) = 0.14962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
3.2742 2.5186 2.0152 0.9361 1.0846 1.0846 1.0594 1.0594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2803.71459623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38188044
PAW double counting = 5733.70485857 -5672.25862338
entropy T*S EENTRO = 0.01888700
eigenvalues EBANDS = -565.74359301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39423811 eV
energy without entropy = -90.41312511 energy(sigma->0) = -90.40053377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.3138583E-02 (-0.1373145E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0415401 magnetization
Broyden mixing:
rms(total) = 0.72491E-02 rms(broyden)= 0.72467E-02
rms(prec ) = 0.10476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6944
4.2584 2.4270 2.4270 1.1606 1.1606 1.0764 0.8959 0.9217 0.9217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2805.19648473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42267252
PAW double counting = 5744.46508275 -5683.01876728
entropy T*S EENTRO = 0.01874489
eigenvalues EBANDS = -564.30557334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39737669 eV
energy without entropy = -90.41612157 energy(sigma->0) = -90.40362498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1713497E-02 (-0.2828936E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0408129 magnetization
Broyden mixing:
rms(total) = 0.57244E-02 rms(broyden)= 0.57238E-02
rms(prec ) = 0.80310E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
5.1193 2.6363 2.4031 1.4438 1.0559 1.0559 1.0930 1.0930 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2805.68056341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43410934
PAW double counting = 5746.16794638 -5684.72352530
entropy T*S EENTRO = 0.01865792
eigenvalues EBANDS = -563.83266363
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39909019 eV
energy without entropy = -90.41774811 energy(sigma->0) = -90.40530949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1442554E-02 (-0.1074676E-03)
number of electron 50.0000002 magnetization
augmentation part 2.0431342 magnetization
Broyden mixing:
rms(total) = 0.37147E-02 rms(broyden)= 0.37086E-02
rms(prec ) = 0.51198E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8406
5.9970 2.8279 2.5232 1.8079 1.0246 1.0246 1.1279 1.1279 0.9474 0.9474
0.8903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2805.55928167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41552647
PAW double counting = 5739.02370003 -5677.57473306
entropy T*S EENTRO = 0.01862381
eigenvalues EBANDS = -563.94131681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40053274 eV
energy without entropy = -90.41915655 energy(sigma->0) = -90.40674068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.6220113E-03 (-0.1203832E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0430144 magnetization
Broyden mixing:
rms(total) = 0.31072E-02 rms(broyden)= 0.31070E-02
rms(prec ) = 0.38851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
6.2641 2.9739 2.3684 2.1759 1.0554 1.0554 1.1748 1.1748 0.9739 0.9739
0.9491 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2805.60932722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41498841
PAW double counting = 5740.67720010 -5679.22924300
entropy T*S EENTRO = 0.01865195
eigenvalues EBANDS = -563.89037349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40115475 eV
energy without entropy = -90.41980670 energy(sigma->0) = -90.40737207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3452062E-03 (-0.1129818E-04)
number of electron 50.0000002 magnetization
augmentation part 2.0427868 magnetization
Broyden mixing:
rms(total) = 0.11176E-02 rms(broyden)= 0.11159E-02
rms(prec ) = 0.14985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9637
7.1076 3.6713 2.5721 2.2582 1.7153 1.0704 1.0704 1.1576 1.1576 0.9756
0.9756 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2805.56907422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41163026
PAW double counting = 5742.22089569 -5680.77260064
entropy T*S EENTRO = 0.01864522
eigenvalues EBANDS = -563.92794476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40149996 eV
energy without entropy = -90.42014518 energy(sigma->0) = -90.40771503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1572519E-03 (-0.4657673E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0422470 magnetization
Broyden mixing:
rms(total) = 0.83300E-03 rms(broyden)= 0.83204E-03
rms(prec ) = 0.10446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9165
7.1953 3.9065 2.6100 2.2820 1.7106 1.0675 1.0675 1.0998 1.0998 1.0784
1.0784 0.9640 0.8622 0.8087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2805.62297668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41547906
PAW double counting = 5745.02646950 -5683.57914058
entropy T*S EENTRO = 0.01863920
eigenvalues EBANDS = -563.87707621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40165721 eV
energy without entropy = -90.42029641 energy(sigma->0) = -90.40787028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2872024E-04 (-0.3076516E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0422751 magnetization
Broyden mixing:
rms(total) = 0.67249E-03 rms(broyden)= 0.67245E-03
rms(prec ) = 0.83488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9768
7.5418 4.1443 2.5625 2.5625 1.7826 1.7826 1.0859 1.0859 1.1678 1.1678
1.0511 1.0511 0.9740 0.8462 0.8462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2805.60693949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41455037
PAW double counting = 5744.27912512 -5682.83163342
entropy T*S EENTRO = 0.01865100
eigenvalues EBANDS = -563.89238801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40168593 eV
energy without entropy = -90.42033693 energy(sigma->0) = -90.40790293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.4431306E-04 (-0.1172456E-05)
number of electron 50.0000002 magnetization
augmentation part 2.0424000 magnetization
Broyden mixing:
rms(total) = 0.29923E-03 rms(broyden)= 0.29893E-03
rms(prec ) = 0.38030E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9574
7.6717 4.3838 2.8801 2.8801 2.0372 1.6561 1.0777 1.0777 1.0685 1.0685
1.0839 1.0839 0.9276 0.8589 0.7811 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2805.58346944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41358835
PAW double counting = 5742.63878950 -5681.19103503
entropy T*S EENTRO = 0.01865687
eigenvalues EBANDS = -563.91520899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40173024 eV
energy without entropy = -90.42038711 energy(sigma->0) = -90.40794920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4621587E-05 (-0.4092600E-06)
number of electron 50.0000002 magnetization
augmentation part 2.0424000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 836.58179731
-Hartree energ DENC = -2805.58400360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41367530
PAW double counting = 5742.67890989 -5681.23112309
entropy T*S EENTRO = 0.01864809
eigenvalues EBANDS = -563.91478995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40173486 eV
energy without entropy = -90.42038296 energy(sigma->0) = -90.40795089
--------------------------------------------------------------------------------------------------------
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 -79.7132 2 -79.7149 3 -79.6218 4 -79.6421 5 -93.0696
6 -93.1241 7 -92.9707 8 -92.8711 9 -39.6221 10 -39.6084
11 -39.6639 12 -39.6627 13 -39.6139 14 -39.6490 15 -39.8105
16 -39.8209 17 -39.8707 18 -44.0825
E-fermi : -5.8055 XC(G=0): -2.6748 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2257 2.00000
2 -24.0337 2.00000
3 -23.6846 2.00000
4 -23.3547 2.00000
5 -14.1246 2.00000
6 -13.3645 2.00000
7 -12.6551 2.00000
8 -11.6404 2.00000
9 -10.5692 2.00000
10 -9.7216 2.00000
11 -9.4743 2.00000
12 -9.2780 2.00000
13 -9.0237 2.00000
14 -8.6513 2.00000
15 -8.4450 2.00000
16 -8.2054 2.00000
17 -7.9619 2.00000
18 -7.6751 2.00000
19 -7.1642 2.00000
20 -6.8319 2.00000
21 -6.7447 2.00000
22 -6.5528 2.00000
23 -6.4260 2.00010
24 -6.1739 2.02576
25 -5.9620 1.97067
26 -0.1224 0.00000
27 0.0877 0.00000
28 0.5272 0.00000
29 0.6021 0.00000
30 0.7136 0.00000
31 1.1113 0.00000
32 1.3972 0.00000
33 1.4812 0.00000
34 1.5486 0.00000
35 1.7136 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2262 2.00000
2 -24.0342 2.00000
3 -23.6851 2.00000
4 -23.3552 2.00000
5 -14.1248 2.00000
6 -13.3648 2.00000
7 -12.6556 2.00000
8 -11.6408 2.00000
9 -10.5689 2.00000
10 -9.7213 2.00000
11 -9.4769 2.00000
12 -9.2782 2.00000
13 -9.0233 2.00000
14 -8.6518 2.00000
15 -8.4452 2.00000
16 -8.2048 2.00000
17 -7.9627 2.00000
18 -7.6761 2.00000
19 -7.1667 2.00000
20 -6.8334 2.00000
21 -6.7452 2.00000
22 -6.5536 2.00000
23 -6.4289 2.00010
24 -6.1674 2.02816
25 -5.9682 1.98674
26 -0.0860 0.00000
27 0.1656 0.00000
28 0.5522 0.00000
29 0.6299 0.00000
30 0.7612 0.00000
31 0.8814 0.00000
32 1.2573 0.00000
33 1.4321 0.00000
34 1.6104 0.00000
35 1.7064 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2261 2.00000
2 -24.0342 2.00000
3 -23.6851 2.00000
4 -23.3551 2.00000
5 -14.1245 2.00000
6 -13.3647 2.00000
7 -12.6564 2.00000
8 -11.6410 2.00000
9 -10.5669 2.00000
10 -9.7232 2.00000
11 -9.4749 2.00000
12 -9.2794 2.00000
13 -9.0237 2.00000
14 -8.6507 2.00000
15 -8.4455 2.00000
16 -8.2075 2.00000
17 -7.9654 2.00000
18 -7.6739 2.00000
19 -7.1643 2.00000
20 -6.8333 2.00000
21 -6.7478 2.00000
22 -6.5557 2.00000
23 -6.4233 2.00011
24 -6.1752 2.02530
25 -5.9582 1.96021
26 -0.1074 0.00000
27 0.1790 0.00000
28 0.5195 0.00000
29 0.6076 0.00000
30 0.8367 0.00000
31 1.0110 0.00000
32 1.0563 0.00000
33 1.4035 0.00000
34 1.5637 0.00000
35 1.6965 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2262 2.00000
2 -24.0342 2.00000
3 -23.6851 2.00000
4 -23.3551 2.00000
5 -14.1248 2.00000
6 -13.3646 2.00000
7 -12.6556 2.00000
8 -11.6411 2.00000
9 -10.5691 2.00000
10 -9.7222 2.00000
11 -9.4749 2.00000
12 -9.2796 2.00000
13 -9.0228 2.00000
14 -8.6511 2.00000
15 -8.4455 2.00000
16 -8.2066 2.00000
17 -7.9631 2.00000
18 -7.6754 2.00000
19 -7.1660 2.00000
20 -6.8308 2.00000
21 -6.7454 2.00000
22 -6.5534 2.00000
23 -6.4275 2.00010
24 -6.1750 2.02534
25 -5.9625 1.97214
26 -0.0918 0.00000
27 0.1633 0.00000
28 0.5214 0.00000
29 0.5879 0.00000
30 0.7602 0.00000
31 1.0014 0.00000
32 1.1897 0.00000
33 1.4299 0.00000
34 1.5419 0.00000
35 1.6613 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2261 2.00000
2 -24.0342 2.00000
3 -23.6850 2.00000
4 -23.3551 2.00000
5 -14.1245 2.00000
6 -13.3647 2.00000
7 -12.6565 2.00000
8 -11.6408 2.00000
9 -10.5663 2.00000
10 -9.7225 2.00000
11 -9.4772 2.00000
12 -9.2792 2.00000
13 -9.0228 2.00000
14 -8.6507 2.00000
15 -8.4454 2.00000
16 -8.2066 2.00000
17 -7.9656 2.00000
18 -7.6741 2.00000
19 -7.1662 2.00000
20 -6.8338 2.00000
21 -6.7474 2.00000
22 -6.5554 2.00000
23 -6.4253 2.00011
24 -6.1680 2.02794
25 -5.9638 1.97554
26 -0.0694 0.00000
27 0.2187 0.00000
28 0.5484 0.00000
29 0.6925 0.00000
30 0.8223 0.00000
31 0.9486 0.00000
32 1.1545 0.00000
33 1.2999 0.00000
34 1.4905 0.00000
35 1.5853 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2262 2.00000
2 -24.0341 2.00000
3 -23.6851 2.00000
4 -23.3551 2.00000
5 -14.1246 2.00000
6 -13.3644 2.00000
7 -12.6566 2.00000
8 -11.6412 2.00000
9 -10.5665 2.00000
10 -9.7235 2.00000
11 -9.4750 2.00000
12 -9.2806 2.00000
13 -9.0222 2.00000
14 -8.6498 2.00000
15 -8.4457 2.00000
16 -8.2082 2.00000
17 -7.9660 2.00000
18 -7.6736 2.00000
19 -7.1653 2.00000
20 -6.8312 2.00000
21 -6.7478 2.00000
22 -6.5555 2.00000
23 -6.4241 2.00011
24 -6.1758 2.02508
25 -5.9579 1.95934
26 -0.0882 0.00000
27 0.2212 0.00000
28 0.5642 0.00000
29 0.6351 0.00000
30 0.8140 0.00000
31 1.0120 0.00000
32 1.1184 0.00000
33 1.2300 0.00000
34 1.5129 0.00000
35 1.6541 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2261 2.00000
2 -24.0341 2.00000
3 -23.6851 2.00000
4 -23.3552 2.00000
5 -14.1249 2.00000
6 -13.3646 2.00000
7 -12.6557 2.00000
8 -11.6409 2.00000
9 -10.5685 2.00000
10 -9.7215 2.00000
11 -9.4770 2.00000
12 -9.2793 2.00000
13 -9.0220 2.00000
14 -8.6508 2.00000
15 -8.4454 2.00000
16 -8.2057 2.00000
17 -7.9632 2.00000
18 -7.6756 2.00000
19 -7.1678 2.00000
20 -6.8315 2.00000
21 -6.7453 2.00000
22 -6.5534 2.00000
23 -6.4297 2.00009
24 -6.1675 2.02812
25 -5.9682 1.98677
26 -0.0668 0.00000
27 0.2175 0.00000
28 0.5885 0.00000
29 0.6499 0.00000
30 0.7745 0.00000
31 0.9919 0.00000
32 1.2114 0.00000
33 1.3097 0.00000
34 1.4372 0.00000
35 1.6141 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2257 2.00000
2 -24.0339 2.00000
3 -23.6847 2.00000
4 -23.3547 2.00000
5 -14.1244 2.00000
6 -13.3642 2.00000
7 -12.6564 2.00000
8 -11.6407 2.00000
9 -10.5658 2.00000
10 -9.7224 2.00000
11 -9.4769 2.00000
12 -9.2799 2.00000
13 -9.0211 2.00000
14 -8.6492 2.00000
15 -8.4452 2.00000
16 -8.2069 2.00000
17 -7.9658 2.00000
18 -7.6732 2.00000
19 -7.1666 2.00000
20 -6.8314 2.00000
21 -6.7470 2.00000
22 -6.5548 2.00000
23 -6.4258 2.00010
24 -6.1675 2.02810
25 -5.9632 1.97392
26 -0.0446 0.00000
27 0.2555 0.00000
28 0.5251 0.00000
29 0.6936 0.00000
30 0.9166 0.00000
31 1.0721 0.00000
32 1.1218 0.00000
33 1.3079 0.00000
34 1.3579 0.00000
35 1.5438 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.686 -16.770 -0.029 -0.016 0.002 0.037 0.020 -0.003
-16.770 20.578 0.037 0.021 -0.003 -0.047 -0.026 0.003
-0.029 0.037 -10.251 0.026 -0.048 12.663 -0.035 0.063
-0.016 0.021 0.026 -10.266 0.070 -0.035 12.683 -0.093
0.002 -0.003 -0.048 0.070 -10.337 0.063 -0.093 12.778
0.037 -0.047 12.663 -0.035 0.063 -15.561 0.047 -0.085
0.020 -0.026 -0.035 12.683 -0.093 0.047 -15.588 0.125
-0.003 0.003 0.063 -0.093 12.778 -0.085 0.125 -15.716
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.101 0.056 -0.008 0.040 0.023 -0.003
0.584 0.140 0.094 0.052 -0.007 0.018 0.010 -0.001
0.101 0.094 2.278 -0.052 0.097 0.282 -0.035 0.065
0.056 0.052 -0.052 2.318 -0.141 -0.035 0.304 -0.095
-0.008 -0.007 0.097 -0.141 2.453 0.065 -0.096 0.399
0.040 0.018 0.282 -0.035 0.065 0.039 -0.010 0.019
0.023 0.010 -0.035 0.304 -0.096 -0.010 0.046 -0.027
-0.003 -0.001 0.065 -0.095 0.399 0.019 -0.027 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 2.28455 837.15652 -2.86134 11.04753 -165.35200 -605.28067
Hartree 741.17392 1293.10275 771.32815 -25.97121 -96.01973 -427.53294
E(xc) -204.21413 -203.62181 -204.40837 0.17636 -0.19375 -0.34227
Local -1319.15729 -2688.20296 -1360.56352 27.03085 252.75320 1017.09977
n-local 16.92227 16.47029 16.29424 0.25256 -0.11240 -0.30550
augment 6.97777 6.70410 8.03497 -0.71093 0.41640 0.62374
Kinetic 745.91360 728.11958 761.75880 -11.69367 8.55378 15.55024
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5662626 -2.7384628 -2.8840219 0.1314841 0.0454935 -0.1876344
in kB -4.1116078 -4.3875030 -4.6207146 0.2106609 0.0728886 -0.3006235
external PRESSURE = -4.3732751 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.153E+03 0.542E+02 0.365E+02 -.165E+03 -.609E+02 -.789E+00 0.119E+02 0.660E+01 0.493E-06 -.339E-03 0.726E-03
-.130E+02 -.431E+02 0.124E+03 -.303E+01 0.391E+02 -.135E+03 0.161E+02 0.402E+01 0.107E+02 0.794E-03 0.253E-03 0.216E-03
0.169E+02 0.713E+02 -.162E+03 -.686E+01 -.765E+02 0.178E+03 -.100E+02 0.539E+01 -.163E+02 0.644E-04 -.709E-03 0.388E-03
0.109E+03 -.149E+03 0.502E+02 -.142E+03 0.150E+03 -.693E+02 0.330E+02 -.998E+00 0.192E+02 -.422E-03 0.909E-03 -.535E-04
0.917E+02 0.146E+03 0.104E+00 -.945E+02 -.148E+03 -.281E+00 0.275E+01 0.256E+01 0.173E+00 -.110E-02 -.242E-03 0.137E-02
-.155E+03 0.641E+02 0.303E+02 0.159E+03 -.649E+02 -.302E+02 -.390E+01 0.786E+00 -.281E-01 0.149E-02 -.372E-03 0.111E-03
0.846E+02 -.477E+02 -.141E+03 -.863E+02 0.494E+02 0.143E+03 0.180E+01 -.168E+01 -.233E+01 0.642E-04 0.210E-03 -.454E-03
-.477E+02 -.141E+03 0.445E+02 0.483E+02 0.144E+03 -.447E+02 -.591E+00 -.312E+01 0.122E+00 0.201E-03 0.126E-02 -.409E-04
0.231E+01 0.458E+02 -.218E+02 -.190E+01 -.486E+02 0.233E+02 -.391E+00 0.280E+01 -.150E+01 -.820E-04 -.949E-04 0.111E-03
0.440E+02 0.174E+02 0.261E+02 -.466E+02 -.174E+02 -.280E+02 0.258E+01 0.320E-01 0.185E+01 -.103E-03 -.662E-04 0.116E-03
-.293E+02 0.290E+02 0.350E+02 0.305E+02 -.307E+02 -.374E+02 -.125E+01 0.176E+01 0.238E+01 0.116E-03 -.128E-03 -.577E-04
-.436E+02 0.447E+00 -.275E+02 0.458E+02 0.106E+00 0.298E+02 -.208E+01 -.560E+00 -.230E+01 0.129E-03 -.411E-04 0.101E-03
0.486E+02 -.108E+00 -.184E+02 -.519E+02 -.262E+00 0.188E+02 0.320E+01 0.347E+00 -.350E+00 -.620E-04 0.117E-05 0.125E-04
-.975E+01 -.194E+02 -.446E+02 0.112E+02 0.204E+02 0.472E+02 -.143E+01 -.107E+01 -.261E+01 0.140E-04 0.584E-04 0.429E-04
0.235E+02 -.292E+02 0.214E+02 -.261E+02 0.305E+02 -.223E+02 0.264E+01 -.138E+01 0.964E+00 -.939E-05 0.148E-03 0.107E-05
-.308E+02 -.186E+02 0.276E+02 0.331E+02 0.192E+02 -.296E+02 -.232E+01 -.578E+00 0.200E+01 0.287E-04 0.119E-03 -.513E-04
-.203E+02 -.281E+02 -.252E+02 0.211E+02 0.292E+02 0.279E+02 -.832E+00 -.110E+01 -.271E+01 -.962E-05 0.133E-03 0.763E-04
-.666E+02 -.653E+02 0.913E+01 0.743E+02 0.698E+02 -.105E+02 -.724E+01 -.435E+01 0.129E+01 -.554E-03 -.182E-03 0.123E-03
-----------------------------------------------------------------------------------------------
-.312E+02 -.148E+02 -.172E+02 -.142E-13 0.171E-12 -.160E-12 0.312E+02 0.148E+02 0.172E+02 0.562E-03 0.916E-03 0.274E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57700 2.65552 4.89467 0.046509 0.008389 -0.046938
5.32533 4.92382 3.65927 0.030404 0.077725 -0.014346
3.11571 3.56256 6.99150 0.019037 0.136578 0.066031
2.57586 6.09699 6.06860 -0.343281 -0.226839 0.136490
3.26651 2.40396 5.84116 -0.030002 -0.076462 -0.003207
5.83852 3.49396 4.27937 -0.032565 -0.043791 0.032045
2.43381 5.02743 7.32650 0.031634 0.018671 -0.144096
5.62278 6.54408 3.56809 -0.066422 -0.025380 -0.051053
3.45046 1.10367 6.53407 0.019730 -0.022905 0.020242
2.05709 2.39131 4.97724 -0.043575 0.005390 -0.054580
6.41846 2.68137 3.18245 0.023937 -0.025332 -0.017999
6.82233 3.76564 5.36448 0.036777 -0.006481 0.022715
0.97261 4.86176 7.49221 -0.083486 -0.023810 0.045921
3.11216 5.53576 8.54907 0.009900 -0.000570 0.014305
4.36654 7.20986 3.11302 0.058568 -0.001098 0.013042
6.73281 6.81864 2.61056 -0.013704 0.011310 -0.008833
6.00906 7.07780 4.91273 -0.033728 -0.011358 0.022764
3.40381 6.57105 5.94559 0.370267 0.205962 -0.032502
-----------------------------------------------------------------------------------
total drift: 0.011145 0.004322 0.012406
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4017348641 eV
energy without entropy= -90.4203829566 energy(sigma->0) = -90.40795089
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.245 2.948 0.011 4.204
5 0.671 0.961 0.312 1.943
6 0.670 0.961 0.312 1.942
7 0.676 0.961 0.297 1.933
8 0.687 0.978 0.202 1.868
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 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.18 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.120
User time (sec): 159.240
System time (sec): 0.880
Elapsed time (sec): 160.270
Maximum memory used (kb): 888592.
Average memory used (kb): N/A
Minor page faults: 171244
Major page faults: 0
Voluntary context switches: 2963