./iterations/neb0_image06_iter214_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 06:28:54
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 0.475 0.227 0.486- 6 1.65 5 1.65
2 0.573 0.478 0.475- 8 1.63 6 1.63
3 0.299 0.352 0.652- 5 1.64 7 1.64
4 0.331 0.576 0.504- 7 1.66 8 1.72
5 0.331 0.216 0.566- 10 1.49 9 1.50 3 1.64 1 1.65
6 0.609 0.319 0.460- 11 1.48 12 1.49 2 1.63 1 1.65
7 0.285 0.516 0.652- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.488 0.614 0.448- 16 1.49 17 1.51 2 1.63 4 1.72
9 0.334 0.103 0.664- 5 1.50
10 0.224 0.197 0.463- 5 1.49
11 0.652 0.295 0.320- 6 1.48
12 0.713 0.294 0.563- 6 1.49
13 0.146 0.547 0.694- 7 1.49
14 0.383 0.577 0.745- 7 1.48
15 0.388 0.810 0.530-
16 0.469 0.654 0.306- 8 1.49
17 0.588 0.714 0.501- 8 1.51
18 0.322 0.783 0.503-
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)
0.475087900 0.226859110 0.486338040
0.573434570 0.477807360 0.474624970
0.298671750 0.352310320 0.651759180
0.330599120 0.575898080 0.504327000
0.331005140 0.216431700 0.565814640
0.608588440 0.319409450 0.459569760
0.285491650 0.515814180 0.652092000
0.488106730 0.613782160 0.447806880
0.334288200 0.103138940 0.663801250
0.224191380 0.197209620 0.463162400
0.652195010 0.295322070 0.319732260
0.713127720 0.293581580 0.562529010
0.145865670 0.547473200 0.693875710
0.382757150 0.576763300 0.745217380
0.388445100 0.809977460 0.530046730
0.468741880 0.653777490 0.306076400
0.587925780 0.714415140 0.500824330
0.321562730 0.782546740 0.503460170
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)
0.47508790 0.22685911 0.48633804
0.57343457 0.47780736 0.47462497
0.29867175 0.35231032 0.65175918
0.33059912 0.57589808 0.50432700
0.33100514 0.21643170 0.56581464
0.60858844 0.31940945 0.45956976
0.28549165 0.51581418 0.65209200
0.48810673 0.61378216 0.44780688
0.33428820 0.10313894 0.66380125
0.22419138 0.19720962 0.46316240
0.65219501 0.29532207 0.31973226
0.71312772 0.29358158 0.56252901
0.14586567 0.54747320 0.69387571
0.38275715 0.57676330 0.74521738
0.38844510 0.80997746 0.53004673
0.46874188 0.65377749 0.30607640
0.58792578 0.71441514 0.50082433
0.32156273 0.78254674 0.50346017
position of ions in cartesian coordinates (Angst):
4.75087900 2.26859110 4.86338040
5.73434570 4.77807360 4.74624970
2.98671750 3.52310320 6.51759180
3.30599120 5.75898080 5.04327000
3.31005140 2.16431700 5.65814640
6.08588440 3.19409450 4.59569760
2.85491650 5.15814180 6.52092000
4.88106730 6.13782160 4.47806880
3.34288200 1.03138940 6.63801250
2.24191380 1.97209620 4.63162400
6.52195010 2.95322070 3.19732260
7.13127720 2.93581580 5.62529010
1.45865670 5.47473200 6.93875710
3.82757150 5.76763300 7.45217380
3.88445100 8.09977460 5.30046730
4.68741880 6.53777490 3.06076400
5.87925780 7.14415140 5.00824330
3.21562730 7.82546740 5.03460170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
Maximum index for augmentation-charges 4063 (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 : 640
total energy-change (2. order) : 0.3704318E+03 (-0.1434641E+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 = 1149.87201024
-Hartree energ DENC = -2942.01301975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39847738
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00606665
eigenvalues EBANDS = -270.54444320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.43177602 eV
energy without entropy = 370.43784267 energy(sigma->0) = 370.43379824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3662162E+03 (-0.3541325E+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 = 1149.87201024
-Hartree energ DENC = -2942.01301975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39847738
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00246632
eigenvalues EBANDS = -636.76916518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.21558700 eV
energy without entropy = 4.21312068 energy(sigma->0) = 4.21476490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9967864E+02 (-0.9932949E+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 = 1149.87201024
-Hartree energ DENC = -2942.01301975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39847738
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01796086
eigenvalues EBANDS = -736.46330351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46305679 eV
energy without entropy = -95.48101764 energy(sigma->0) = -95.46904374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4846929E+01 (-0.4832350E+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 = 1149.87201024
-Hartree energ DENC = -2942.01301975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39847738
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02494739
eigenvalues EBANDS = -741.31721932
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30998607 eV
energy without entropy = -100.33493345 energy(sigma->0) = -100.31830186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1008356E+00 (-0.1007800E+00)
number of electron 49.9999892 magnetization
augmentation part 2.6908100 magnetization
Broyden mixing:
rms(total) = 0.22509E+01 rms(broyden)= 0.22500E+01
rms(prec ) = 0.27529E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -2942.01301975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.39847738
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02461113
eigenvalues EBANDS = -741.41771861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41082162 eV
energy without entropy = -100.43543275 energy(sigma->0) = -100.41902533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8558394E+01 (-0.3046472E+01)
number of electron 49.9999907 magnetization
augmentation part 2.1246114 magnetization
Broyden mixing:
rms(total) = 0.11767E+01 rms(broyden)= 0.11764E+01
rms(prec ) = 0.13078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1886
1.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3043.47820741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.10526918
PAW double counting = 3131.49704735 -3069.85800837
entropy T*S EENTRO = 0.01742328
eigenvalues EBANDS = -636.64311313
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.85242766 eV
energy without entropy = -91.86985094 energy(sigma->0) = -91.85823542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8188456E+00 (-0.1758099E+00)
number of electron 49.9999908 magnetization
augmentation part 2.0340149 magnetization
Broyden mixing:
rms(total) = 0.48003E+00 rms(broyden)= 0.47996E+00
rms(prec ) = 0.58504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
1.1259 1.4092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3070.19957103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21516779
PAW double counting = 4811.03044197 -4749.51118808
entropy T*S EENTRO = 0.01567917
eigenvalues EBANDS = -611.09127329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03358203 eV
energy without entropy = -91.04926120 energy(sigma->0) = -91.03880842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3747891E+00 (-0.5447006E-01)
number of electron 49.9999908 magnetization
augmentation part 2.0564439 magnetization
Broyden mixing:
rms(total) = 0.16702E+00 rms(broyden)= 0.16700E+00
rms(prec ) = 0.22841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.1890 1.1074 1.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3085.55688990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43981409
PAW double counting = 5533.91831126 -5472.39538173
entropy T*S EENTRO = 0.01450826
eigenvalues EBANDS = -596.58631632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.65879290 eV
energy without entropy = -90.67330116 energy(sigma->0) = -90.66362899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9028689E-01 (-0.1296242E-01)
number of electron 49.9999909 magnetization
augmentation part 2.0572678 magnetization
Broyden mixing:
rms(total) = 0.42385E-01 rms(broyden)= 0.42363E-01
rms(prec ) = 0.87098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5331
2.3913 1.0887 1.0887 1.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3102.02944220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45498487
PAW double counting = 5835.68045277 -5774.21275964
entropy T*S EENTRO = 0.01429590
eigenvalues EBANDS = -580.98319914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56850602 eV
energy without entropy = -90.58280191 energy(sigma->0) = -90.57327132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1020274E-01 (-0.3724921E-02)
number of electron 49.9999909 magnetization
augmentation part 2.0485411 magnetization
Broyden mixing:
rms(total) = 0.28579E-01 rms(broyden)= 0.28570E-01
rms(prec ) = 0.54278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
2.5050 2.5050 0.9550 1.1483 1.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3111.14949946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80901929
PAW double counting = 5851.53510563 -5790.07833043
entropy T*S EENTRO = 0.01450848
eigenvalues EBANDS = -572.19626823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.55830327 eV
energy without entropy = -90.57281175 energy(sigma->0) = -90.56313943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4145672E-02 (-0.9415021E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0542631 magnetization
Broyden mixing:
rms(total) = 0.14434E-01 rms(broyden)= 0.14427E-01
rms(prec ) = 0.30511E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6135
2.7396 1.8163 1.8163 0.9775 1.1656 1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3113.77304103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77209340
PAW double counting = 5771.54651201 -5710.04746273
entropy T*S EENTRO = 0.01462138
eigenvalues EBANDS = -569.58233341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56244894 eV
energy without entropy = -90.57707032 energy(sigma->0) = -90.56732274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2817559E-02 (-0.2633242E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0523794 magnetization
Broyden mixing:
rms(total) = 0.82077E-02 rms(broyden)= 0.82058E-02
rms(prec ) = 0.19092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7379
3.4646 2.5057 2.0000 1.1193 1.1193 0.9780 0.9780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3116.61650699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87604741
PAW double counting = 5795.85356970 -5734.35643111
entropy T*S EENTRO = 0.01455587
eigenvalues EBANDS = -566.84366282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56526650 eV
energy without entropy = -90.57982237 energy(sigma->0) = -90.57011846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3828814E-02 (-0.1351750E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0533290 magnetization
Broyden mixing:
rms(total) = 0.66051E-02 rms(broyden)= 0.66039E-02
rms(prec ) = 0.11404E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7581
3.6619 2.3998 2.3998 0.9408 1.1349 1.1349 1.1962 1.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3118.08914968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86474681
PAW double counting = 5779.69828233 -5718.19033219
entropy T*S EENTRO = 0.01456673
eigenvalues EBANDS = -565.37437075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56909532 eV
energy without entropy = -90.58366205 energy(sigma->0) = -90.57395089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3803702E-02 (-0.1213939E-03)
number of electron 49.9999909 magnetization
augmentation part 2.0522433 magnetization
Broyden mixing:
rms(total) = 0.43946E-02 rms(broyden)= 0.43910E-02
rms(prec ) = 0.71052E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8742
5.3480 2.6829 2.2256 1.4550 0.9178 1.1000 1.1000 1.0191 1.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3118.99847496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88380221
PAW double counting = 5791.03626067 -5729.53332658
entropy T*S EENTRO = 0.01465254
eigenvalues EBANDS = -564.48297434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57289902 eV
energy without entropy = -90.58755156 energy(sigma->0) = -90.57778320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1401777E-02 (-0.2573970E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0516635 magnetization
Broyden mixing:
rms(total) = 0.39170E-02 rms(broyden)= 0.39162E-02
rms(prec ) = 0.55841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9278
5.9746 2.7720 2.3774 1.8510 0.9654 0.9654 1.1085 1.1085 1.0776 1.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3119.21451664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88530820
PAW double counting = 5793.30641540 -5731.80438288
entropy T*S EENTRO = 0.01462222
eigenvalues EBANDS = -564.26890854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57430080 eV
energy without entropy = -90.58892302 energy(sigma->0) = -90.57917487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.1563041E-02 (-0.4591265E-04)
number of electron 49.9999909 magnetization
augmentation part 2.0521719 magnetization
Broyden mixing:
rms(total) = 0.20269E-02 rms(broyden)= 0.20241E-02
rms(prec ) = 0.29706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0194
6.8858 3.2446 2.6061 1.9920 1.2482 1.1413 1.1413 0.9614 0.9076 1.0428
1.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3119.20412934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87846475
PAW double counting = 5790.85222035 -5729.34904503
entropy T*S EENTRO = 0.01458155
eigenvalues EBANDS = -564.27511755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57586384 eV
energy without entropy = -90.59044539 energy(sigma->0) = -90.58072435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.6121575E-03 (-0.9539415E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0525302 magnetization
Broyden mixing:
rms(total) = 0.13511E-02 rms(broyden)= 0.13505E-02
rms(prec ) = 0.17483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0183
7.1941 3.5302 2.5714 2.1461 1.5940 1.1340 1.1340 0.9235 0.9972 0.9972
0.9992 0.9992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3119.12510569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87358992
PAW double counting = 5789.75160325 -5728.24795910
entropy T*S EENTRO = 0.01459451
eigenvalues EBANDS = -564.35036033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57647599 eV
energy without entropy = -90.59107051 energy(sigma->0) = -90.58134083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2480135E-03 (-0.2852665E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0525038 magnetization
Broyden mixing:
rms(total) = 0.80345E-03 rms(broyden)= 0.80332E-03
rms(prec ) = 0.10378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0856
7.4456 4.2897 2.5704 2.5704 1.8265 1.0450 1.0450 1.1523 1.1523 1.0765
1.0765 0.9311 0.9311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3119.08324733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87150371
PAW double counting = 5789.17137798 -5727.66749756
entropy T*S EENTRO = 0.01459321
eigenvalues EBANDS = -564.39061547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57672401 eV
energy without entropy = -90.59131721 energy(sigma->0) = -90.58158841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 444
total energy-change (2. order) :-0.1141288E-03 (-0.1544965E-05)
number of electron 49.9999909 magnetization
augmentation part 2.0523627 magnetization
Broyden mixing:
rms(total) = 0.20207E-03 rms(broyden)= 0.20165E-03
rms(prec ) = 0.31037E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0629
7.6720 4.3856 2.5980 2.5080 1.8845 1.5055 1.0352 1.0352 1.1502 1.1502
1.0661 1.0661 0.9119 0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3119.08216744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87180655
PAW double counting = 5789.74523426 -5728.24161180
entropy T*S EENTRO = 0.01459874
eigenvalues EBANDS = -564.39185990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57683814 eV
energy without entropy = -90.59143688 energy(sigma->0) = -90.58170438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3143274E-04 (-0.7897178E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0523037 magnetization
Broyden mixing:
rms(total) = 0.35909E-03 rms(broyden)= 0.35890E-03
rms(prec ) = 0.44917E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0837
7.8866 4.7306 2.7165 2.7165 2.2631 1.7831 1.0518 1.0518 1.1417 1.1417
1.0558 1.0558 0.8923 0.8923 0.8755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3119.09653414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87269440
PAW double counting = 5790.21059975 -5728.70718589
entropy T*S EENTRO = 0.01459878
eigenvalues EBANDS = -564.37820390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57686957 eV
energy without entropy = -90.59146835 energy(sigma->0) = -90.58173583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1397751E-04 (-0.2204425E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0522922 magnetization
Broyden mixing:
rms(total) = 0.30480E-03 rms(broyden)= 0.30479E-03
rms(prec ) = 0.37778E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0666
7.9700 4.9070 2.9796 2.6895 2.0097 1.9172 1.0344 1.0344 1.2162 1.2162
1.1288 1.1288 1.0002 1.0002 0.9288 0.9045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3119.09750593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87276022
PAW double counting = 5790.08523618 -5728.58184648
entropy T*S EENTRO = 0.01459750
eigenvalues EBANDS = -564.37728648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57688355 eV
energy without entropy = -90.59148105 energy(sigma->0) = -90.58174938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.2308289E-05 (-0.1443546E-06)
number of electron 49.9999909 magnetization
augmentation part 2.0522922 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1149.87201024
-Hartree energ DENC = -3119.09127429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87237300
PAW double counting = 5789.78062698 -5728.27710602
entropy T*S EENTRO = 0.01459502
eigenvalues EBANDS = -564.38326198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57688585 eV
energy without entropy = -90.59148087 energy(sigma->0) = -90.58175086
--------------------------------------------------------------------------------------------------------
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 -79.6656 2 -79.6931 3 -79.6893 4 -79.4978 5 -93.1322
6 -93.1050 7 -93.1162 8 -93.3085 9 -39.6032 10 -39.5707
11 -39.6814 12 -39.6638 13 -39.8199 14 -39.6355 15 -40.6277
16 -39.7093 17 -39.6451 18 -40.7387
E-fermi : -5.6750 XC(G=0): -2.5656 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2854 2.00000
2 -23.7937 2.00000
3 -23.6409 2.00000
4 -23.1211 2.00000
5 -14.2169 2.00000
6 -13.2010 2.00000
7 -12.7926 2.00000
8 -11.0466 2.00000
9 -10.6502 2.00000
10 -9.7582 2.00000
11 -9.5710 2.00000
12 -9.2529 2.00000
13 -9.1767 2.00000
14 -8.8549 2.00000
15 -8.6705 2.00000
16 -8.3647 2.00000
17 -8.1702 2.00000
18 -7.5045 2.00000
19 -7.3836 2.00000
20 -7.1469 2.00000
21 -6.9821 2.00000
22 -6.4525 2.00000
23 -6.1803 2.00205
24 -6.1266 2.00637
25 -5.8317 1.97155
26 0.0997 0.00000
27 0.2292 0.00000
28 0.4536 0.00000
29 0.5710 0.00000
30 0.7809 0.00000
31 1.2165 0.00000
32 1.3732 0.00000
33 1.4618 0.00000
34 1.5649 0.00000
35 1.6083 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2858 2.00000
2 -23.7942 2.00000
3 -23.6414 2.00000
4 -23.1216 2.00000
5 -14.2171 2.00000
6 -13.2012 2.00000
7 -12.7930 2.00000
8 -11.0472 2.00000
9 -10.6500 2.00000
10 -9.7569 2.00000
11 -9.5716 2.00000
12 -9.2560 2.00000
13 -9.1778 2.00000
14 -8.8550 2.00000
15 -8.6705 2.00000
16 -8.3649 2.00000
17 -8.1699 2.00000
18 -7.5053 2.00000
19 -7.3846 2.00000
20 -7.1482 2.00000
21 -6.9826 2.00000
22 -6.4537 2.00000
23 -6.1806 2.00204
24 -6.1263 2.00640
25 -5.8364 1.98368
26 0.1314 0.00000
27 0.3446 0.00000
28 0.4223 0.00000
29 0.7062 0.00000
30 0.7541 0.00000
31 1.0249 0.00000
32 1.3792 0.00000
33 1.4019 0.00000
34 1.5236 0.00000
35 1.6742 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2859 2.00000
2 -23.7941 2.00000
3 -23.6414 2.00000
4 -23.1215 2.00000
5 -14.2154 2.00000
6 -13.2023 2.00000
7 -12.7980 2.00000
8 -11.0363 2.00000
9 -10.6282 2.00000
10 -9.8165 2.00000
11 -9.5793 2.00000
12 -9.2562 2.00000
13 -9.1768 2.00000
14 -8.8319 2.00000
15 -8.6731 2.00000
16 -8.3087 2.00000
17 -8.1958 2.00000
18 -7.5047 2.00000
19 -7.3855 2.00000
20 -7.1445 2.00000
21 -6.9749 2.00000
22 -6.4799 2.00000
23 -6.1767 2.00223
24 -6.1250 2.00657
25 -5.8425 1.99809
26 0.2308 0.00000
27 0.2893 0.00000
28 0.4495 0.00000
29 0.5029 0.00000
30 0.9322 0.00000
31 1.0921 0.00000
32 1.1881 0.00000
33 1.4938 0.00000
34 1.6128 0.00000
35 1.7910 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2858 2.00000
2 -23.7941 2.00000
3 -23.6414 2.00000
4 -23.1215 2.00000
5 -14.2170 2.00000
6 -13.2012 2.00000
7 -12.7929 2.00000
8 -11.0473 2.00000
9 -10.6505 2.00000
10 -9.7585 2.00000
11 -9.5717 2.00000
12 -9.2532 2.00000
13 -9.1772 2.00000
14 -8.8549 2.00000
15 -8.6709 2.00000
16 -8.3655 2.00000
17 -8.1706 2.00000
18 -7.5054 2.00000
19 -7.3841 2.00000
20 -7.1473 2.00000
21 -6.9823 2.00000
22 -6.4540 2.00000
23 -6.1821 2.00197
24 -6.1263 2.00640
25 -5.8336 1.97662
26 0.1719 0.00000
27 0.2726 0.00000
28 0.5575 0.00000
29 0.6136 0.00000
30 0.7046 0.00000
31 0.8224 0.00000
32 1.3072 0.00000
33 1.4781 0.00000
34 1.6582 0.00000
35 1.7037 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2858 2.00000
2 -23.7942 2.00000
3 -23.6414 2.00000
4 -23.1215 2.00000
5 -14.2153 2.00000
6 -13.2023 2.00000
7 -12.7981 2.00000
8 -11.0362 2.00000
9 -10.6276 2.00000
10 -9.8148 2.00000
11 -9.5795 2.00000
12 -9.2585 2.00000
13 -9.1778 2.00000
14 -8.8314 2.00000
15 -8.6728 2.00000
16 -8.3085 2.00000
17 -8.1948 2.00000
18 -7.5044 2.00000
19 -7.3858 2.00000
20 -7.1447 2.00000
21 -6.9749 2.00000
22 -6.4799 2.00000
23 -6.1761 2.00226
24 -6.1242 2.00668
25 -5.8464 2.00651
26 0.2422 0.00000
27 0.3780 0.00000
28 0.5168 0.00000
29 0.5869 0.00000
30 0.9465 0.00000
31 1.0521 0.00000
32 1.1834 0.00000
33 1.3963 0.00000
34 1.5179 0.00000
35 1.6382 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2858 2.00000
2 -23.7942 2.00000
3 -23.6414 2.00000
4 -23.1214 2.00000
5 -14.2154 2.00000
6 -13.2023 2.00000
7 -12.7980 2.00000
8 -11.0362 2.00000
9 -10.6282 2.00000
10 -9.8165 2.00000
11 -9.5795 2.00000
12 -9.2561 2.00000
13 -9.1769 2.00000
14 -8.8315 2.00000
15 -8.6733 2.00000
16 -8.3089 2.00000
17 -8.1957 2.00000
18 -7.5046 2.00000
19 -7.3854 2.00000
20 -7.1439 2.00000
21 -6.9746 2.00000
22 -6.4804 2.00000
23 -6.1780 2.00217
24 -6.1241 2.00669
25 -5.8433 1.99992
26 0.2779 0.00000
27 0.3094 0.00000
28 0.4505 0.00000
29 0.6187 0.00000
30 0.9076 0.00000
31 1.0150 0.00000
32 1.2428 0.00000
33 1.3487 0.00000
34 1.5838 0.00000
35 1.6599 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2858 2.00000
2 -23.7941 2.00000
3 -23.6413 2.00000
4 -23.1215 2.00000
5 -14.2171 2.00000
6 -13.2012 2.00000
7 -12.7930 2.00000
8 -11.0471 2.00000
9 -10.6498 2.00000
10 -9.7569 2.00000
11 -9.5718 2.00000
12 -9.2560 2.00000
13 -9.1778 2.00000
14 -8.8546 2.00000
15 -8.6704 2.00000
16 -8.3650 2.00000
17 -8.1700 2.00000
18 -7.5054 2.00000
19 -7.3843 2.00000
20 -7.1477 2.00000
21 -6.9825 2.00000
22 -6.4538 2.00000
23 -6.1814 2.00200
24 -6.1251 2.00656
25 -5.8376 1.98671
26 0.1360 0.00000
27 0.3456 0.00000
28 0.5160 0.00000
29 0.7694 0.00000
30 0.8887 0.00000
31 0.9204 0.00000
32 1.1946 0.00000
33 1.3937 0.00000
34 1.4350 0.00000
35 1.6912 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2854 2.00000
2 -23.7938 2.00000
3 -23.6409 2.00000
4 -23.1212 2.00000
5 -14.2153 2.00000
6 -13.2020 2.00000
7 -12.7980 2.00000
8 -11.0358 2.00000
9 -10.6273 2.00000
10 -9.8145 2.00000
11 -9.5794 2.00000
12 -9.2582 2.00000
13 -9.1777 2.00000
14 -8.8305 2.00000
15 -8.6725 2.00000
16 -8.3080 2.00000
17 -8.1944 2.00000
18 -7.5040 2.00000
19 -7.3850 2.00000
20 -7.1436 2.00000
21 -6.9743 2.00000
22 -6.4794 2.00000
23 -6.1765 2.00224
24 -6.1226 2.00688
25 -5.8468 2.00742
26 0.2277 0.00000
27 0.3777 0.00000
28 0.5771 0.00000
29 0.6372 0.00000
30 1.0400 0.00000
31 1.1774 0.00000
32 1.2460 0.00000
33 1.2931 0.00000
34 1.4131 0.00000
35 1.6292 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
13.676 -16.757 -0.038 -0.026 0.004 0.048 0.032 -0.005
-16.757 20.562 0.048 0.033 -0.005 -0.061 -0.041 0.006
-0.038 0.048 -10.248 0.010 -0.046 12.659 -0.013 0.061
-0.026 0.033 0.010 -10.238 0.051 -0.013 12.646 -0.069
0.004 -0.005 -0.046 0.051 -10.347 0.061 -0.069 12.791
0.048 -0.061 12.659 -0.013 0.061 -15.556 0.017 -0.082
0.032 -0.041 -0.013 12.646 -0.069 0.017 -15.539 0.092
-0.005 0.006 0.061 -0.069 12.791 -0.082 0.092 -15.734
total augmentation occupancy for first ion, spin component: 1
3.005 0.570 0.135 0.085 -0.016 0.055 0.035 -0.006
0.570 0.139 0.124 0.083 -0.014 0.025 0.016 -0.003
0.135 0.124 2.272 -0.025 0.092 0.284 -0.014 0.063
0.085 0.083 -0.025 2.267 -0.096 -0.014 0.273 -0.070
-0.016 -0.014 0.092 -0.096 2.467 0.063 -0.070 0.419
0.055 0.025 0.284 -0.014 0.063 0.040 -0.005 0.018
0.035 0.016 -0.014 0.273 -0.070 -0.005 0.038 -0.019
-0.006 -0.003 0.063 -0.070 0.419 0.018 -0.019 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 396.91010 1308.18680 -555.22704 -61.05371 -84.24659 -588.69209
Hartree 1041.69902 1739.13248 338.25981 -47.39705 -59.73263 -392.74282
E(xc) -204.25594 -203.81111 -204.96200 -0.05551 0.03408 -0.43238
Local -2011.62286 -3606.25255 -376.94382 107.72942 144.27957 966.64104
n-local 15.27634 14.25769 14.80571 1.34428 -1.31702 0.26171
augment 7.28452 6.98691 8.05113 -0.15740 0.13846 0.49489
Kinetic 740.92776 734.69554 765.50249 -2.83597 1.75833 15.38588
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2480109 0.7288080 -2.9806721 -2.4259321 0.9141973 0.9162121
in kB -10.0104214 1.1676796 -4.7755653 -3.8867734 1.4647062 1.4679342
external PRESSURE = -4.5394357 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
-----------------------------------------------------------------------------------------------
-.473E+02 0.190E+03 0.786E+02 0.489E+02 -.206E+03 -.891E+02 -.164E+01 0.155E+02 0.107E+02 -.341E-04 -.131E-03 0.196E-04
-.183E+03 -.631E+02 0.247E+02 0.194E+03 0.679E+02 -.156E+02 -.108E+02 -.496E+01 -.924E+01 -.436E-04 0.171E-03 0.354E-04
0.116E+03 0.690E+02 -.175E+03 -.120E+03 -.745E+02 0.192E+03 0.395E+01 0.554E+01 -.165E+02 -.921E-04 -.236E-04 0.285E-03
0.150E+03 -.118E+03 0.937E+02 -.167E+03 0.122E+03 -.113E+03 0.177E+02 -.434E+01 0.186E+02 0.281E-03 0.461E-04 0.975E-04
0.101E+03 0.155E+03 -.101E+02 -.103E+03 -.157E+03 0.998E+01 0.254E+01 0.215E+01 0.104E+00 -.384E-04 0.224E-04 0.142E-03
-.172E+03 0.799E+02 0.532E+02 0.175E+03 -.799E+02 -.541E+02 -.282E+01 -.137E+00 0.958E+00 -.165E-04 0.272E-04 0.137E-04
0.100E+03 -.902E+02 -.142E+03 -.991E+02 0.924E+02 0.145E+03 -.727E+00 -.227E+01 -.277E+01 0.421E-04 -.134E-03 0.174E-03
-.546E+02 -.158E+03 0.828E+02 0.590E+02 0.159E+03 -.866E+02 -.494E+01 -.123E+01 0.384E+01 0.361E-04 0.520E-04 -.279E-04
0.776E+01 0.400E+02 -.316E+02 -.764E+01 -.423E+02 0.335E+02 -.512E-01 0.236E+01 -.206E+01 -.123E-04 -.291E-04 0.267E-04
0.412E+02 0.211E+02 0.304E+02 -.434E+02 -.215E+02 -.325E+02 0.224E+01 0.399E+00 0.216E+01 -.487E-05 -.148E-04 0.996E-05
-.278E+02 0.147E+02 0.470E+02 0.288E+02 -.153E+02 -.501E+02 -.916E+00 0.492E+00 0.303E+01 0.117E-04 -.824E-05 -.381E-04
-.447E+02 0.156E+02 -.259E+02 0.469E+02 -.163E+02 0.280E+02 -.222E+01 0.499E+00 -.221E+01 0.147E-04 0.705E-05 0.204E-04
0.464E+02 -.168E+02 -.238E+02 -.493E+02 0.175E+02 0.245E+02 0.296E+01 -.636E+00 -.959E+00 0.603E-05 -.195E-04 0.559E-04
-.165E+02 -.256E+02 -.490E+02 0.187E+02 0.268E+02 0.514E+02 -.211E+01 -.135E+01 -.199E+01 -.316E-05 0.115E-05 0.474E-04
-.127E+02 -.341E+02 -.105E+02 0.163E+02 0.364E+02 0.121E+02 -.409E+01 -.181E+01 -.175E+01 0.819E-05 0.418E-04 0.470E-05
-.132E+01 -.232E+02 0.509E+02 0.792E+00 0.239E+02 -.540E+02 0.390E+00 -.915E+00 0.304E+01 0.144E-04 0.392E-04 -.292E-04
-.352E+02 -.387E+02 -.760E+01 0.366E+02 0.406E+02 0.892E+01 -.213E+01 -.193E+01 -.934E+00 -.355E-04 0.173E-04 -.200E-04
0.309E+02 -.268E+02 0.917E+01 -.347E+02 0.257E+02 -.106E+02 0.431E+01 0.174E+01 0.162E+01 0.390E-04 0.504E-04 0.124E-04
-----------------------------------------------------------------------------------------------
-.170E+01 -.909E+01 -.558E+01 -.142E-12 0.178E-13 0.124E-13 0.168E+01 0.906E+01 0.555E+01 0.172E-03 0.115E-03 0.829E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75088 2.26859 4.86338 -0.011026 -0.032901 0.153749
5.73435 4.77807 4.74625 0.205813 -0.166540 -0.158180
2.98672 3.52310 6.51759 -0.005234 -0.005751 0.136219
3.30599 5.75898 5.04327 0.820132 -0.020499 -0.210135
3.31005 2.16432 5.65815 -0.029012 -0.167758 -0.054113
6.08588 3.19409 4.59570 -0.108679 -0.115014 0.018601
2.85492 5.15814 6.52092 0.264459 -0.066840 -0.118281
4.88107 6.13782 4.47807 -0.591033 -0.142059 0.009111
3.34288 1.03139 6.63801 0.069176 0.133799 -0.161550
2.24191 1.97210 4.63162 0.083105 -0.020774 0.053072
6.52195 2.95322 3.19732 0.100247 -0.139378 0.004515
7.13128 2.93582 5.62529 -0.018975 -0.176495 -0.096446
1.45866 5.47473 6.93876 0.054911 0.106213 -0.308077
3.82757 5.76763 7.45217 0.089593 -0.066460 0.395087
3.88445 8.09977 5.30047 -0.533668 0.453329 -0.170108
4.68742 6.53777 3.06076 -0.135929 -0.214229 -0.078040
5.87926 7.14415 5.00824 -0.739793 -0.014378 0.390088
3.21563 7.82547 5.03460 0.485914 0.655736 0.194488
-----------------------------------------------------------------------------------
total drift: -0.021585 -0.022569 -0.022919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.5768858549 eV
energy without entropy= -90.5914808705 energy(sigma->0) = -90.58175086
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.971 0.005 4.211
2 1.235 2.992 0.005 4.231
3 1.235 2.978 0.005 4.218
4 1.245 2.935 0.006 4.185
5 0.670 0.949 0.304 1.924
6 0.673 0.959 0.312 1.944
7 0.674 0.960 0.303 1.936
8 0.670 0.928 0.284 1.882
9 0.151 0.001 0.000 0.151
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.149 0.001 0.000 0.149
18 0.152 0.001 0.000 0.154
--------------------------------------------------
tot 9.16 15.68 1.22 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.470
User time (sec): 157.642
System time (sec): 0.828
Elapsed time (sec): 158.608
Maximum memory used (kb): 892988.
Average memory used (kb): N/A
Minor page faults: 161369
Major page faults: 0
Voluntary context switches: 3406