./iterations/neb0_image09_iter245_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 07:56:35
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 0.473 0.215 0.494- 6 1.64 5 1.64
2 0.570 0.451 0.405- 8 1.64 6 1.64
3 0.323 0.350 0.676- 5 1.65 7 1.65
4 0.375 0.580 0.543- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.296 0.446- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.097 0.672- 5 1.48
10 0.219 0.211 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.48
12 0.706 0.296 0.557- 6 1.49
13 0.156 0.544 0.660- 7 1.49
14 0.358 0.567 0.798- 7 1.49
15 0.315 0.915 0.433- 18 0.75
16 0.475 0.673 0.330- 8 1.48
17 0.615 0.667 0.534- 8 1.49
18 0.280 0.859 0.467- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.472504150 0.214886000 0.494187720
0.570223550 0.451044050 0.405331320
0.322538510 0.349776830 0.675501050
0.375388650 0.579816670 0.542565830
0.333388740 0.215050270 0.581705980
0.606567000 0.295794940 0.445587450
0.300543160 0.512882920 0.672505460
0.511848170 0.597007800 0.452375910
0.334139700 0.097131710 0.671883460
0.219041390 0.210632200 0.486262040
0.658943030 0.228399060 0.324352050
0.705897620 0.295667010 0.556549410
0.155824910 0.543653950 0.659576890
0.358323410 0.567033590 0.798226180
0.315367580 0.915413040 0.433417970
0.475233750 0.672885260 0.330372900
0.614797270 0.666845800 0.534064230
0.279515570 0.858596860 0.466591770
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)
0.47250415 0.21488600 0.49418772
0.57022355 0.45104405 0.40533132
0.32253851 0.34977683 0.67550105
0.37538865 0.57981667 0.54256583
0.33338874 0.21505027 0.58170598
0.60656700 0.29579494 0.44558745
0.30054316 0.51288292 0.67250546
0.51184817 0.59700780 0.45237591
0.33413970 0.09713171 0.67188346
0.21904139 0.21063220 0.48626204
0.65894303 0.22839906 0.32435205
0.70589762 0.29566701 0.55654941
0.15582491 0.54365395 0.65957689
0.35832341 0.56703359 0.79822618
0.31536758 0.91541304 0.43341797
0.47523375 0.67288526 0.33037290
0.61479727 0.66684580 0.53406423
0.27951557 0.85859686 0.46659177
position of ions in cartesian coordinates (Angst):
4.72504150 2.14886000 4.94187720
5.70223550 4.51044050 4.05331320
3.22538510 3.49776830 6.75501050
3.75388650 5.79816670 5.42565830
3.33388740 2.15050270 5.81705980
6.06567000 2.95794940 4.45587450
3.00543160 5.12882920 6.72505460
5.11848170 5.97007800 4.52375910
3.34139700 0.97131710 6.71883460
2.19041390 2.10632200 4.86262040
6.58943030 2.28399060 3.24352050
7.05897620 2.95667010 5.56549410
1.55824910 5.43653950 6.59576890
3.58323410 5.67033590 7.98226180
3.15367580 9.15413040 4.33417970
4.75233750 6.72885260 3.30372900
6.14797270 6.66845800 5.34064230
2.79515570 8.58596860 4.66591770
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1343
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) : 0.3742355E+03 (-0.1428281E+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 = 1068.04380688
-Hartree energ DENC = -2859.14680290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06319322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02023118
eigenvalues EBANDS = -267.46975791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.23548846 eV
energy without entropy = 374.21525728 energy(sigma->0) = 374.22874474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3709238E+03 (-0.3582989E+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 = 1068.04380688
-Hartree energ DENC = -2859.14680290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06319322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146023
eigenvalues EBANDS = -638.37475723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.31171819 eV
energy without entropy = 3.31025796 energy(sigma->0) = 3.31123145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1000767E+03 (-0.9974777E+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 = 1068.04380688
-Hartree energ DENC = -2859.14680290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06319322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01439424
eigenvalues EBANDS = -738.46442598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76501655 eV
energy without entropy = -96.77941079 energy(sigma->0) = -96.76981463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4525616E+01 (-0.4515019E+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 = 1068.04380688
-Hartree energ DENC = -2859.14680290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06319322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01778426
eigenvalues EBANDS = -742.99343180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29063235 eV
energy without entropy = -101.30841661 energy(sigma->0) = -101.29656044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8849087E-01 (-0.8845221E-01)
number of electron 49.9999909 magnetization
augmentation part 2.7027017 magnetization
Broyden mixing:
rms(total) = 0.22733E+01 rms(broyden)= 0.22724E+01
rms(prec ) = 0.27770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -2859.14680290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06319322
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01743339
eigenvalues EBANDS = -743.08157181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37912322 eV
energy without entropy = -101.39655661 energy(sigma->0) = -101.38493435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8691942E+01 (-0.3098049E+01)
number of electron 49.9999920 magnetization
augmentation part 2.1337287 magnetization
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11918E+01
rms(prec ) = 0.13247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -2961.27495105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91495207
PAW double counting = 3159.87605663 -3098.27327696
entropy T*S EENTRO = 0.01778800
eigenvalues EBANDS = -637.62670788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68718111 eV
energy without entropy = -92.70496911 energy(sigma->0) = -92.69311044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8749514E+00 (-0.1718394E+00)
number of electron 49.9999922 magnetization
augmentation part 2.0479903 magnetization
Broyden mixing:
rms(total) = 0.47972E+00 rms(broyden)= 0.47965E+00
rms(prec ) = 0.58338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1126 1.4423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -2987.70556609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10543452
PAW double counting = 4881.73276829 -4820.25700155
entropy T*S EENTRO = 0.01554047
eigenvalues EBANDS = -612.38236347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81222975 eV
energy without entropy = -91.82777022 energy(sigma->0) = -91.81740991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768708E+00 (-0.5448342E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0665024 magnetization
Broyden mixing:
rms(total) = 0.16241E+00 rms(broyden)= 0.16240E+00
rms(prec ) = 0.22114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1940 1.1120 1.1120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3003.35986601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41631113
PAW double counting = 5656.16816343 -5594.70607173
entropy T*S EENTRO = 0.01414798
eigenvalues EBANDS = -597.64700186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43535898 eV
energy without entropy = -91.44950696 energy(sigma->0) = -91.44007497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8073730E-01 (-0.1323946E-01)
number of electron 49.9999922 magnetization
augmentation part 2.0689131 magnetization
Broyden mixing:
rms(total) = 0.42298E-01 rms(broyden)= 0.42277E-01
rms(prec ) = 0.84971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5748
2.4278 1.0975 1.0975 1.6765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3019.03760938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41882314
PAW double counting = 5957.10702378 -5895.69772940
entropy T*S EENTRO = 0.01412851
eigenvalues EBANDS = -582.83821641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35462168 eV
energy without entropy = -91.36875019 energy(sigma->0) = -91.35933118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8092346E-02 (-0.4420811E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0582193 magnetization
Broyden mixing:
rms(total) = 0.30057E-01 rms(broyden)= 0.30045E-01
rms(prec ) = 0.52907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6418
2.4737 2.4737 0.9455 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3028.82226723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80379413
PAW double counting = 5969.39883625 -5908.00492555
entropy T*S EENTRO = 0.01450414
eigenvalues EBANDS = -573.41542915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34652933 eV
energy without entropy = -91.36103348 energy(sigma->0) = -91.35136405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4358950E-02 (-0.1197710E-02)
number of electron 49.9999922 magnetization
augmentation part 2.0651203 magnetization
Broyden mixing:
rms(total) = 0.13235E-01 rms(broyden)= 0.13227E-01
rms(prec ) = 0.29167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
2.7970 1.9359 1.9359 0.9484 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3030.07822816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71791530
PAW double counting = 5892.90919896 -5831.46970904
entropy T*S EENTRO = 0.01444278
eigenvalues EBANDS = -572.12346620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35088828 eV
energy without entropy = -91.36533106 energy(sigma->0) = -91.35570254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3243518E-02 (-0.2848005E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0657587 magnetization
Broyden mixing:
rms(total) = 0.10849E-01 rms(broyden)= 0.10848E-01
rms(prec ) = 0.19032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7660
3.5388 2.5287 2.0298 1.1489 1.1489 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3033.06831494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81454912
PAW double counting = 5907.93548696 -5846.49221908
entropy T*S EENTRO = 0.01441102
eigenvalues EBANDS = -569.23700295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35413180 eV
energy without entropy = -91.36854282 energy(sigma->0) = -91.35893547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3473748E-02 (-0.1331830E-03)
number of electron 49.9999922 magnetization
augmentation part 2.0635963 magnetization
Broyden mixing:
rms(total) = 0.42454E-02 rms(broyden)= 0.42428E-02
rms(prec ) = 0.87976E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8400
4.2741 2.5360 2.1595 1.4100 0.9465 1.0585 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3034.64156042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82883365
PAW double counting = 5907.37207889 -5845.92959974
entropy T*S EENTRO = 0.01446465
eigenvalues EBANDS = -567.68078066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35760555 eV
energy without entropy = -91.37207020 energy(sigma->0) = -91.36242710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3341788E-02 (-0.6819840E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0630086 magnetization
Broyden mixing:
rms(total) = 0.34836E-02 rms(broyden)= 0.34811E-02
rms(prec ) = 0.56834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8985
5.4200 2.6552 2.2800 1.5170 0.9230 1.0860 1.0860 1.0597 1.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3035.27027708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83476847
PAW double counting = 5913.39314718 -5851.95207597
entropy T*S EENTRO = 0.01450175
eigenvalues EBANDS = -567.05996977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36094733 eV
energy without entropy = -91.37544908 energy(sigma->0) = -91.36578125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1257041E-02 (-0.1237316E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0626688 magnetization
Broyden mixing:
rms(total) = 0.32250E-02 rms(broyden)= 0.32247E-02
rms(prec ) = 0.46748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9793
6.1729 2.8150 2.3154 1.9364 1.2039 1.2039 0.9526 0.9526 1.1203 1.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3035.43405897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83803007
PAW double counting = 5914.71750950 -5853.27760992
entropy T*S EENTRO = 0.01448690
eigenvalues EBANDS = -566.89952002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36220438 eV
energy without entropy = -91.37669127 energy(sigma->0) = -91.36703334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1466487E-02 (-0.3433873E-04)
number of electron 49.9999922 magnetization
augmentation part 2.0637622 magnetization
Broyden mixing:
rms(total) = 0.18140E-02 rms(broyden)= 0.18114E-02
rms(prec ) = 0.26030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0344
6.9321 3.2699 2.5611 2.0059 1.1609 1.1609 1.2614 0.9496 0.9496 1.0636
1.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3035.30889465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82502237
PAW double counting = 5908.85040886 -5847.40793329
entropy T*S EENTRO = 0.01446009
eigenvalues EBANDS = -567.01569231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36367086 eV
energy without entropy = -91.37813095 energy(sigma->0) = -91.36849089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3817102E-03 (-0.6405320E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0637979 magnetization
Broyden mixing:
rms(total) = 0.12400E-02 rms(broyden)= 0.12397E-02
rms(prec ) = 0.16136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9973
7.0338 3.4129 2.5643 2.2074 1.6331 1.0574 1.0574 1.1337 1.1337 0.9423
0.9423 0.8492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3035.32315993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82523654
PAW double counting = 5909.60902692 -5848.16705968
entropy T*S EENTRO = 0.01447496
eigenvalues EBANDS = -567.00152947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36405257 eV
energy without entropy = -91.37852754 energy(sigma->0) = -91.36887756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.2194576E-03 (-0.3415783E-05)
number of electron 49.9999922 magnetization
augmentation part 2.0636938 magnetization
Broyden mixing:
rms(total) = 0.88026E-03 rms(broyden)= 0.87994E-03
rms(prec ) = 0.10897E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0477
7.3099 4.1594 2.6283 2.4510 1.8091 1.1604 1.1604 1.0825 1.0825 0.9138
0.9138 0.9743 0.9743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3035.29141819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82383554
PAW double counting = 5908.90751047 -5847.46544900
entropy T*S EENTRO = 0.01447748
eigenvalues EBANDS = -567.03218640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36427203 eV
energy without entropy = -91.37874951 energy(sigma->0) = -91.36909786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8280249E-04 (-0.9997843E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0635142 magnetization
Broyden mixing:
rms(total) = 0.38680E-03 rms(broyden)= 0.38660E-03
rms(prec ) = 0.51218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0535
7.5978 4.4118 2.7464 2.4183 1.9225 1.0342 1.0342 1.1892 1.1892 1.1505
1.1505 0.9779 0.9779 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3035.30245170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82478985
PAW double counting = 5909.84008519 -5848.39838432
entropy T*S EENTRO = 0.01447878
eigenvalues EBANDS = -567.02183071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36435483 eV
energy without entropy = -91.37883361 energy(sigma->0) = -91.36918109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.3356030E-04 (-0.5912717E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0634335 magnetization
Broyden mixing:
rms(total) = 0.16403E-03 rms(broyden)= 0.16371E-03
rms(prec ) = 0.23237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0698
7.8359 4.6643 2.7098 2.7098 1.9122 1.9122 1.0220 1.0220 1.1565 1.1565
1.0972 1.0972 0.9319 0.9319 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3035.30740082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82534163
PAW double counting = 5910.09110053 -5848.64946662
entropy T*S EENTRO = 0.01447522
eigenvalues EBANDS = -567.01739642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36438839 eV
energy without entropy = -91.37886362 energy(sigma->0) = -91.36921347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1527074E-04 (-0.2982493E-06)
number of electron 49.9999922 magnetization
augmentation part 2.0634498 magnetization
Broyden mixing:
rms(total) = 0.21092E-03 rms(broyden)= 0.21086E-03
rms(prec ) = 0.26268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0628
7.9669 4.8629 2.8051 2.8051 2.1433 1.8538 1.0637 1.0637 1.1903 1.1903
1.1048 1.1048 0.9258 0.9258 0.9988 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3035.30244531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82504672
PAW double counting = 5910.06371446 -5848.62200779
entropy T*S EENTRO = 0.01447443
eigenvalues EBANDS = -567.02214426
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36440366 eV
energy without entropy = -91.37887809 energy(sigma->0) = -91.36922847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2733396E-05 (-0.5693765E-07)
number of electron 49.9999922 magnetization
augmentation part 2.0634498 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.04380688
-Hartree energ DENC = -3035.30228338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82503408
PAW double counting = 5910.05027016 -5848.60854740
entropy T*S EENTRO = 0.01447538
eigenvalues EBANDS = -567.02231331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36440640 eV
energy without entropy = -91.37888177 energy(sigma->0) = -91.36923152
--------------------------------------------------------------------------------------------------------
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 -79.7029 2 -79.7212 3 -79.7343 4 -79.7454 5 -93.1423
6 -93.1400 7 -93.1653 8 -93.1461 9 -39.6708 10 -39.6461
11 -39.6925 12 -39.6512 13 -39.7037 14 -39.7095 15 -40.4272
16 -39.6880 17 -39.6687 18 -40.4299
E-fermi : -5.7152 XC(G=0): -2.6020 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3265 2.00000
2 -23.8046 2.00000
3 -23.7999 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.765 20.572 0.049 0.024 -0.002 -0.062 -0.030 0.003
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0.023 -0.030 -0.017 12.667 -0.086 0.022 -15.568 0.116
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total augmentation occupancy for first ion, spin component: 1
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0.136 0.126 2.261 -0.029 0.074 0.276 -0.018 0.050
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-0.003 -0.001 0.050 -0.087 0.417 0.014 -0.025 0.078
------------------------ 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 126.85183 1234.50541 -293.31555 -37.06430 -36.77755 -733.29720
Hartree 824.39386 1681.23779 529.66757 -33.01249 -23.59527 -473.58321
E(xc) -204.58971 -203.98331 -204.86143 0.05627 -0.08629 -0.66361
Local -1529.99459 -3472.74245 -826.39352 72.43839 57.10126 1181.30743
n-local 14.86198 13.96583 15.39365 -0.45113 0.31513 1.01677
augment 7.63528 6.97286 7.96706 0.00737 0.04897 0.79177
Kinetic 750.47605 729.77483 761.04004 -1.91160 3.05572 24.27860
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8322390 -2.7359721 -2.9691204 0.0625214 0.0619766 -0.1494553
in kB -4.5377492 -4.3835126 -4.7570574 0.1001704 0.0992975 -0.2394538
external PRESSURE = -4.5594397 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.183E+03 0.575E+02 0.350E+02 -.199E+03 -.652E+02 -.807E+00 0.159E+02 0.767E+01 0.663E-04 0.980E-04 0.136E-03
-.129E+03 -.443E+02 0.159E+03 0.133E+03 0.459E+02 -.177E+03 -.422E+01 -.157E+01 0.175E+02 0.849E-04 0.167E-03 -.340E-03
0.836E+02 0.569E+02 -.187E+03 -.814E+02 -.625E+02 0.206E+03 -.224E+01 0.560E+01 -.190E+02 -.475E-04 -.500E-04 0.428E-03
0.885E+02 -.158E+03 0.167E+02 -.101E+03 0.168E+03 -.248E+02 0.122E+02 -.984E+01 0.813E+01 -.612E-04 0.244E-03 -.121E-04
0.114E+03 0.139E+03 -.181E+02 -.116E+03 -.141E+03 0.180E+02 0.263E+01 0.238E+01 0.104E+00 -.393E-03 0.190E-03 0.475E-03
-.166E+03 0.803E+02 0.413E+02 0.170E+03 -.817E+02 -.412E+02 -.324E+01 0.145E+01 -.119E+00 0.286E-03 0.485E-03 -.213E-03
0.105E+03 -.911E+02 -.132E+03 -.107E+03 0.929E+02 0.134E+03 0.173E+01 -.179E+01 -.225E+01 0.169E-03 -.113E-03 -.846E-04
-.761E+02 -.154E+03 0.602E+02 0.777E+02 0.157E+03 -.608E+02 -.165E+01 -.302E+01 0.644E+00 -.150E-03 -.207E-03 0.272E-04
0.927E+01 0.408E+02 -.311E+02 -.924E+01 -.434E+02 0.330E+02 -.158E-01 0.256E+01 -.195E+01 -.375E-04 -.405E-04 0.485E-04
0.451E+02 0.154E+02 0.269E+02 -.475E+02 -.155E+02 -.289E+02 0.242E+01 0.107E+00 0.203E+01 -.442E-04 -.204E-05 0.183E-04
-.289E+02 0.257E+02 0.400E+02 0.301E+02 -.271E+02 -.426E+02 -.114E+01 0.147E+01 0.264E+01 0.319E-04 -.380E-05 -.568E-04
-.453E+02 0.926E+01 -.282E+02 0.475E+02 -.926E+01 0.305E+02 -.211E+01 0.133E-01 -.235E+01 0.423E-04 0.250E-04 0.305E-04
0.507E+02 -.169E+02 -.899E+01 -.538E+02 0.175E+02 0.871E+01 0.312E+01 -.665E+00 0.284E+00 -.139E-05 -.309E-05 0.337E-04
-.647E+01 -.235E+02 -.488E+02 0.772E+01 0.247E+02 0.516E+02 -.124E+01 -.116E+01 -.271E+01 0.107E-04 0.153E-04 0.310E-04
-.811E-01 -.131E+02 0.183E+02 0.253E+01 0.170E+02 -.206E+02 -.242E+01 -.383E+01 0.226E+01 0.138E-04 -.388E-04 0.294E-04
0.298E+01 -.319E+02 0.430E+02 -.377E+01 0.336E+02 -.457E+02 0.810E+00 -.165E+01 0.266E+01 0.487E-05 0.163E-04 -.189E-04
-.389E+02 -.331E+02 -.184E+02 0.412E+02 0.346E+02 0.201E+02 -.219E+01 -.149E+01 -.174E+01 -.288E-04 0.481E-05 0.441E-05
0.222E+02 0.812E+01 -.223E+01 -.246E+02 -.120E+02 0.450E+01 0.243E+01 0.386E+01 -.224E+01 0.497E-04 0.112E-04 0.152E-04
-----------------------------------------------------------------------------------------------
-.404E+01 -.829E+01 -.115E+02 0.995E-13 0.373E-13 0.799E-14 0.402E+01 0.828E+01 0.115E+02 -.358E-05 0.797E-03 0.552E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72504 2.14886 4.94188 -0.080745 -0.042385 0.040364
5.70224 4.51044 4.05331 0.028824 -0.064814 -0.005997
3.22539 3.49777 6.75501 0.005146 0.042863 -0.003700
3.75389 5.79817 5.42566 0.006855 -0.006713 -0.014165
3.33389 2.15050 5.81706 0.001424 -0.045246 -0.026221
6.06567 2.95795 4.45587 0.003858 0.038384 -0.023458
3.00543 5.12883 6.72505 -0.007218 -0.032927 -0.011139
5.11848 5.97008 4.52376 -0.040109 0.018750 0.030570
3.34140 0.97132 6.71883 0.013978 0.019339 0.015677
2.19041 2.10632 4.86262 0.000663 0.010340 0.007751
6.58943 2.28399 3.24352 0.006803 -0.003014 -0.023533
7.05898 2.95667 5.56549 0.024065 0.017280 0.013738
1.55825 5.43654 6.59577 -0.033262 0.001335 0.008757
3.58323 5.67034 7.98226 0.013447 0.013131 0.017271
3.15368 9.15413 4.33418 0.028801 0.055563 -0.044350
4.75234 6.72885 3.30373 0.021846 0.004046 -0.015005
6.14797 6.66846 5.34064 0.037577 0.020306 0.004354
2.79516 8.58597 4.66592 -0.031953 -0.046238 0.029087
-----------------------------------------------------------------------------------
total drift: -0.014892 -0.009774 0.014344
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3644063974 eV
energy without entropy= -91.3788817742 energy(sigma->0) = -91.36923152
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.971 0.005 4.213
4 1.235 2.976 0.005 4.216
5 0.672 0.955 0.305 1.933
6 0.672 0.957 0.308 1.937
7 0.673 0.957 0.306 1.936
8 0.672 0.957 0.307 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.223
User time (sec): 158.311
System time (sec): 0.912
Elapsed time (sec): 159.340
Maximum memory used (kb): 890704.
Average memory used (kb): N/A
Minor page faults: 159632
Major page faults: 0
Voluntary context switches: 4305