./iterations/neb0_image07_iter123_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 02:13:00
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 0.470 0.225 0.491- 6 1.64 5 1.64
2 0.568 0.465 0.407- 8 1.64 6 1.64
3 0.323 0.353 0.679- 7 1.65 5 1.65
4 0.366 0.579 0.538- 7 1.64 8 1.66
5 0.331 0.222 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.310 0.447- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.515 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.504 0.609 0.450- 16 1.49 17 1.50 2 1.64 4 1.66
9 0.329 0.099 0.662- 5 1.49
10 0.215 0.226 0.484- 5 1.49
11 0.658 0.246 0.325- 6 1.48
12 0.700 0.315 0.561- 6 1.49
13 0.152 0.542 0.664- 7 1.49
14 0.358 0.574 0.795- 7 1.49
15 0.349 0.833 0.437- 18 0.75
16 0.476 0.679 0.322- 8 1.49
17 0.598 0.690 0.534- 8 1.50
18 0.313 0.788 0.485- 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)
0.470013030 0.225124290 0.490801430
0.568149850 0.464832690 0.406702540
0.322973930 0.352584370 0.679143260
0.366299770 0.579329520 0.537631160
0.330622610 0.222459720 0.578084880
0.603775020 0.310179940 0.447066400
0.297591060 0.515212890 0.672502630
0.503962100 0.609084160 0.450137030
0.328830210 0.099403340 0.661676790
0.214634110 0.225908570 0.483899040
0.657931900 0.246441190 0.325137370
0.700271630 0.315221520 0.560520020
0.151738480 0.541885370 0.664248040
0.358223530 0.574125210 0.794886010
0.348729200 0.833302980 0.437343740
0.475562840 0.679303500 0.322123580
0.597848410 0.689928810 0.534285980
0.312928430 0.788189850 0.484868030
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)
0.47001303 0.22512429 0.49080143
0.56814985 0.46483269 0.40670254
0.32297393 0.35258437 0.67914326
0.36629977 0.57932952 0.53763116
0.33062261 0.22245972 0.57808488
0.60377502 0.31017994 0.44706640
0.29759106 0.51521289 0.67250263
0.50396210 0.60908416 0.45013703
0.32883021 0.09940334 0.66167679
0.21463411 0.22590857 0.48389904
0.65793190 0.24644119 0.32513737
0.70027163 0.31522152 0.56052002
0.15173848 0.54188537 0.66424804
0.35822353 0.57412521 0.79488601
0.34872920 0.83330298 0.43734374
0.47556284 0.67930350 0.32212358
0.59784841 0.68992881 0.53428598
0.31292843 0.78818985 0.48486803
position of ions in cartesian coordinates (Angst):
4.70013030 2.25124290 4.90801430
5.68149850 4.64832690 4.06702540
3.22973930 3.52584370 6.79143260
3.66299770 5.79329520 5.37631160
3.30622610 2.22459720 5.78084880
6.03775020 3.10179940 4.47066400
2.97591060 5.15212890 6.72502630
5.03962100 6.09084160 4.50137030
3.28830210 0.99403340 6.61676790
2.14634110 2.25908570 4.83899040
6.57931900 2.46441190 3.25137370
7.00271630 3.15221520 5.60520020
1.51738480 5.41885370 6.64248040
3.58223530 5.74125210 7.94886010
3.48729200 8.33302980 4.37343740
4.75562840 6.79303500 3.22123580
5.97848410 6.89928810 5.34285980
3.12928430 7.88189850 4.84868030
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4067 (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) : 0.3763151E+03 (-0.1427772E+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 = 1104.26748509
-Hartree energ DENC = -2895.30044926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26809949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00625868
eigenvalues EBANDS = -265.63864202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.31505261 eV
energy without entropy = 376.32131129 energy(sigma->0) = 376.31713884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3722336E+03 (-0.3586164E+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 = 1104.26748509
-Hartree energ DENC = -2895.30044926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26809949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00445005
eigenvalues EBANDS = -637.88295260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.08145076 eV
energy without entropy = 4.07700071 energy(sigma->0) = 4.07996741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1004151E+03 (-0.1000810E+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 = 1104.26748509
-Hartree energ DENC = -2895.30044926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26809949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01537259
eigenvalues EBANDS = -738.30896589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.33363999 eV
energy without entropy = -96.34901258 energy(sigma->0) = -96.33876418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4664474E+01 (-0.4652581E+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 = 1104.26748509
-Hartree energ DENC = -2895.30044926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26809949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01991439
eigenvalues EBANDS = -742.97798188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99811418 eV
energy without entropy = -101.01802857 energy(sigma->0) = -101.00475231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9417980E-01 (-0.9413350E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6981935 magnetization
Broyden mixing:
rms(total) = 0.22653E+01 rms(broyden)= 0.22645E+01
rms(prec ) = 0.27674E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -2895.30044926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26809949
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01953886
eigenvalues EBANDS = -743.07178614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.09229397 eV
energy without entropy = -101.11183283 energy(sigma->0) = -101.09880693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8607722E+01 (-0.3069635E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1318442 magnetization
Broyden mixing:
rms(total) = 0.11863E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
1.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -2997.04981042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04780004
PAW double counting = 3151.01635494 -3089.40102870
entropy T*S EENTRO = 0.02126848
eigenvalues EBANDS = -638.02179226
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48457164 eV
energy without entropy = -92.50584012 energy(sigma->0) = -92.49166113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8611116E+00 (-0.1672892E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0445057 magnetization
Broyden mixing:
rms(total) = 0.48055E+00 rms(broyden)= 0.48048E+00
rms(prec ) = 0.58515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1149 1.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3023.67207942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20992749
PAW double counting = 4861.93207928 -4800.44374428
entropy T*S EENTRO = 0.01834366
eigenvalues EBANDS = -612.57062300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62345999 eV
energy without entropy = -91.64180365 energy(sigma->0) = -91.62957455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3791895E+00 (-0.5582738E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0637974 magnetization
Broyden mixing:
rms(total) = 0.16299E+00 rms(broyden)= 0.16298E+00
rms(prec ) = 0.22284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.1856 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3039.38760559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49998000
PAW double counting = 5622.08898736 -5560.60998541
entropy T*S EENTRO = 0.01608070
eigenvalues EBANDS = -597.75436384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24427050 eV
energy without entropy = -91.26035120 energy(sigma->0) = -91.24963073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8344646E-01 (-0.1308860E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0657420 magnetization
Broyden mixing:
rms(total) = 0.42562E-01 rms(broyden)= 0.42542E-01
rms(prec ) = 0.86258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
2.4712 1.0954 1.0954 1.7150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3055.27054756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49603041
PAW double counting = 5919.23790748 -5857.81248590
entropy T*S EENTRO = 0.01589781
eigenvalues EBANDS = -582.73026256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16082404 eV
energy without entropy = -91.17672184 energy(sigma->0) = -91.16612331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9479417E-02 (-0.4737682E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0551596 magnetization
Broyden mixing:
rms(total) = 0.30796E-01 rms(broyden)= 0.30784E-01
rms(prec ) = 0.53406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6441
2.4826 2.4826 0.9471 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3065.61787735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90433730
PAW double counting = 5934.14785351 -5872.73719638
entropy T*S EENTRO = 0.01617957
eigenvalues EBANDS = -572.76727756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15134462 eV
energy without entropy = -91.16752419 energy(sigma->0) = -91.15673781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4987076E-02 (-0.1388364E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0629316 magnetization
Broyden mixing:
rms(total) = 0.15520E-01 rms(broyden)= 0.15511E-01
rms(prec ) = 0.30392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6610
2.8090 2.1914 1.7530 0.9318 1.1404 1.1404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3066.64443046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79347487
PAW double counting = 5843.60437265 -5782.14414119
entropy T*S EENTRO = 0.01608915
eigenvalues EBANDS = -571.68433300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15633170 eV
energy without entropy = -91.17242085 energy(sigma->0) = -91.16169475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2755978E-02 (-0.3129762E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0641467 magnetization
Broyden mixing:
rms(total) = 0.14413E-01 rms(broyden)= 0.14412E-01
rms(prec ) = 0.22280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7936
3.6534 2.6601 1.8776 0.9803 1.0841 1.1499 1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3069.47793548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88311659
PAW double counting = 5860.80480794 -5799.34031252
entropy T*S EENTRO = 0.01607985
eigenvalues EBANDS = -568.94748033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15908768 eV
energy without entropy = -91.17516752 energy(sigma->0) = -91.16444762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.4012107E-02 (-0.3232349E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0592276 magnetization
Broyden mixing:
rms(total) = 0.60811E-02 rms(broyden)= 0.60729E-02
rms(prec ) = 0.10031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8222
4.3277 2.5105 2.2890 1.2207 1.0011 1.0011 1.1136 1.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3071.39911212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91931569
PAW double counting = 5871.92711008 -5810.46911739
entropy T*S EENTRO = 0.01612523
eigenvalues EBANDS = -567.06005755
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16309978 eV
energy without entropy = -91.17922501 energy(sigma->0) = -91.16847486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2461715E-02 (-0.4924292E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0590556 magnetization
Broyden mixing:
rms(total) = 0.56014E-02 rms(broyden)= 0.56007E-02
rms(prec ) = 0.78186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
5.6154 2.6724 2.5200 1.5643 0.9207 1.0989 1.0989 1.0828 1.0828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3072.04098614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93491970
PAW double counting = 5879.46899764 -5818.01133078
entropy T*S EENTRO = 0.01612183
eigenvalues EBANDS = -566.43592004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16556150 eV
energy without entropy = -91.18168332 energy(sigma->0) = -91.17093544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2510998E-02 (-0.3402781E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0597767 magnetization
Broyden mixing:
rms(total) = 0.29179E-02 rms(broyden)= 0.29174E-02
rms(prec ) = 0.41079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9888
6.3344 2.7733 2.4640 2.0166 1.1123 1.1123 0.9590 0.9590 1.0784 1.0784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3072.18809937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92940050
PAW double counting = 5874.45800682 -5813.00078571
entropy T*S EENTRO = 0.01612552
eigenvalues EBANDS = -566.28535653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16807250 eV
energy without entropy = -91.18419801 energy(sigma->0) = -91.17344767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9183563E-03 (-0.3024270E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0613006 magnetization
Broyden mixing:
rms(total) = 0.28214E-02 rms(broyden)= 0.28196E-02
rms(prec ) = 0.36231E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0518
6.7304 3.2774 2.5850 1.9888 1.4452 1.1773 1.1773 1.1604 1.1604 0.9339
0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3071.94792525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91155396
PAW double counting = 5866.48039033 -5805.01997308
entropy T*S EENTRO = 0.01609934
eigenvalues EBANDS = -566.51177243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16899085 eV
energy without entropy = -91.18509019 energy(sigma->0) = -91.17435730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.4951669E-03 (-0.1025347E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0606733 magnetization
Broyden mixing:
rms(total) = 0.10081E-02 rms(broyden)= 0.10071E-02
rms(prec ) = 0.13161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0294
7.0773 3.5562 2.6086 2.3023 1.7370 1.1177 1.1177 1.0959 1.0959 0.8852
0.8852 0.8739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3072.00493198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91491867
PAW double counting = 5870.39443883 -5808.93531382
entropy T*S EENTRO = 0.01608605
eigenvalues EBANDS = -566.45732004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16948602 eV
energy without entropy = -91.18557207 energy(sigma->0) = -91.17484803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1426744E-03 (-0.1714149E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0605988 magnetization
Broyden mixing:
rms(total) = 0.68802E-03 rms(broyden)= 0.68794E-03
rms(prec ) = 0.89009E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0564
7.4746 4.0294 2.6087 2.3855 1.8115 1.1333 1.1333 1.1248 1.1248 1.0391
1.0391 0.9146 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3071.97648947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91370373
PAW double counting = 5870.43505451 -5808.97580096
entropy T*S EENTRO = 0.01609038
eigenvalues EBANDS = -566.48482316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16962869 eV
energy without entropy = -91.18571907 energy(sigma->0) = -91.17499215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.6196659E-04 (-0.1192936E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0604918 magnetization
Broyden mixing:
rms(total) = 0.26605E-03 rms(broyden)= 0.26555E-03
rms(prec ) = 0.37677E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0312
7.6377 4.2145 2.5703 2.5703 1.5944 1.5944 1.1310 1.1310 1.1486 1.1486
0.9220 0.9220 0.9257 0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3071.97680207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91408739
PAW double counting = 5870.65063169 -5809.19157419
entropy T*S EENTRO = 0.01610041
eigenvalues EBANDS = -566.48477018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16969066 eV
energy without entropy = -91.18579107 energy(sigma->0) = -91.17505746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3995763E-04 (-0.4124837E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0604998 magnetization
Broyden mixing:
rms(total) = 0.24110E-03 rms(broyden)= 0.24106E-03
rms(prec ) = 0.31920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0691
7.8723 4.7142 2.7613 2.5257 1.9668 1.9668 1.1050 1.1050 1.1252 1.1252
1.0484 1.0484 0.9454 0.9454 0.7817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3071.96922729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91370191
PAW double counting = 5870.82398251 -5809.36494177
entropy T*S EENTRO = 0.01609974
eigenvalues EBANDS = -566.49198201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16973062 eV
energy without entropy = -91.18583036 energy(sigma->0) = -91.17509720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1728694E-04 (-0.2254997E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0604800 magnetization
Broyden mixing:
rms(total) = 0.14128E-03 rms(broyden)= 0.14125E-03
rms(prec ) = 0.16843E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0461
7.9099 4.8766 2.7555 2.7168 1.9817 1.9817 1.1489 1.1489 1.1548 1.1548
1.1069 1.1069 0.9248 0.9248 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3071.97871434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91434051
PAW double counting = 5871.23538612 -5809.77645364
entropy T*S EENTRO = 0.01609702
eigenvalues EBANDS = -566.48303986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16974790 eV
energy without entropy = -91.18584492 energy(sigma->0) = -91.17511358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4430546E-05 (-0.1219591E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0604800 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.26748509
-Hartree energ DENC = -3071.98180312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91453308
PAW double counting = 5871.19079262 -5809.73190566
entropy T*S EENTRO = 0.01609520
eigenvalues EBANDS = -566.48010074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16975234 eV
energy without entropy = -91.18584754 energy(sigma->0) = -91.17511740
--------------------------------------------------------------------------------------------------------
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 -79.6983 2 -79.6825 3 -79.6988 4 -79.7260 5 -93.1521
6 -93.1089 7 -93.1588 8 -93.1977 9 -39.6853 10 -39.6398
11 -39.6796 12 -39.6556 13 -39.6968 14 -39.7132 15 -40.4208
16 -39.6792 17 -39.7034 18 -40.5141
E-fermi : -5.7397 XC(G=0): -2.5801 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3173 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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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-16.764 20.571 0.050 0.027 -0.004 -0.063 -0.034 0.004
-0.039 0.050 -10.250 0.013 -0.040 12.662 -0.017 0.053
-0.021 0.027 0.013 -10.252 0.061 -0.017 12.665 -0.082
0.003 -0.004 -0.040 0.061 -10.349 0.053 -0.082 12.795
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0.027 -0.034 -0.017 12.665 -0.082 0.023 -15.565 0.110
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total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.137 0.072 -0.009 0.055 0.029 -0.004
0.573 0.139 0.128 0.069 -0.009 0.025 0.013 -0.002
0.137 0.128 2.263 -0.028 0.077 0.278 -0.018 0.054
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-0.004 -0.002 0.054 -0.084 0.415 0.015 -0.023 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 127.04225 1237.32378 -260.10064 -56.94107 -79.83928 -730.29715
Hartree 830.43521 1683.93616 557.60156 -50.15364 -53.31603 -475.59339
E(xc) -204.60111 -204.00838 -204.86603 -0.02498 -0.14486 -0.66598
Local -1535.99891 -3480.52652 -885.54840 108.90572 128.49756 1181.14384
n-local 14.07455 14.72465 15.32660 0.28262 0.56554 0.83999
augment 7.67987 6.92521 7.87610 -0.09958 0.08153 0.74974
Kinetic 750.81754 732.52842 758.66615 -3.32734 4.11671 23.89392
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0175569 -1.5636196 -3.5116002 -1.3582693 -0.0388325 0.0709613
in kB -4.8346612 -2.5051959 -5.6262063 -2.1761883 -0.0622165 0.1136926
external PRESSURE = -4.3220211 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.188E+03 0.652E+02 0.356E+02 -.204E+03 -.739E+02 -.114E+01 0.160E+02 0.874E+01 -.141E-04 -.426E-03 -.690E-04
-.138E+03 -.455E+02 0.155E+03 0.143E+03 0.473E+02 -.172E+03 -.532E+01 -.180E+01 0.173E+02 0.459E-04 0.131E-03 -.291E-03
0.756E+02 0.654E+02 -.198E+03 -.721E+02 -.718E+02 0.219E+03 -.353E+01 0.639E+01 -.208E+02 -.861E-04 -.652E-05 0.167E-03
0.995E+02 -.138E+03 0.219E+02 -.112E+03 0.144E+03 -.315E+02 0.130E+02 -.649E+01 0.954E+01 -.204E-03 0.285E-03 -.332E-04
0.116E+03 0.143E+03 -.110E+02 -.118E+03 -.145E+03 0.109E+02 0.265E+01 0.210E+01 0.141E+00 0.293E-03 -.100E-03 -.185E-03
-.167E+03 0.818E+02 0.365E+02 0.171E+03 -.825E+02 -.367E+02 -.334E+01 0.669E+00 0.299E+00 -.372E-03 -.504E-04 -.988E-06
0.105E+03 -.901E+02 -.135E+03 -.106E+03 0.917E+02 0.138E+03 0.179E+01 -.163E+01 -.232E+01 0.154E-03 0.275E-03 -.306E-03
-.724E+02 -.158E+03 0.584E+02 0.746E+02 0.160E+03 -.597E+02 -.230E+01 -.248E+01 0.140E+01 -.389E-03 -.218E-03 0.159E-03
0.104E+02 0.421E+02 -.278E+02 -.104E+02 -.447E+02 0.296E+02 0.425E-01 0.265E+01 -.180E+01 -.906E-05 -.593E-04 0.167E-04
0.454E+02 0.153E+02 0.273E+02 -.477E+02 -.152E+02 -.293E+02 0.243E+01 -.610E-01 0.197E+01 -.170E-04 -.112E-04 -.722E-05
-.299E+02 0.252E+02 0.403E+02 0.311E+02 -.267E+02 -.430E+02 -.117E+01 0.138E+01 0.270E+01 0.747E-05 -.373E-04 -.529E-04
-.452E+02 0.816E+01 -.294E+02 0.473E+02 -.816E+01 0.318E+02 -.204E+01 -.130E+00 -.239E+01 0.348E-04 0.472E-06 0.508E-04
0.513E+02 -.156E+02 -.108E+02 -.544E+02 0.162E+02 0.106E+02 0.314E+01 -.568E+00 0.177E+00 -.243E-04 0.604E-05 0.304E-04
-.721E+01 -.245E+02 -.486E+02 0.852E+01 0.258E+02 0.512E+02 -.129E+01 -.125E+01 -.263E+01 0.702E-05 0.353E-04 0.471E-04
0.622E+00 -.293E+02 0.224E+02 0.175E+01 0.327E+02 -.258E+02 -.241E+01 -.311E+01 0.328E+01 0.395E-05 -.202E-05 0.471E-04
0.729E+00 -.303E+02 0.451E+02 -.142E+01 0.317E+02 -.477E+02 0.578E+00 -.150E+01 0.278E+01 -.822E-05 0.343E-04 -.406E-04
-.368E+02 -.348E+02 -.187E+02 0.387E+02 0.364E+02 0.204E+02 -.194E+01 -.171E+01 -.174E+01 -.109E-04 0.364E-04 0.239E-04
0.261E+02 -.149E+02 -.580E+01 -.288E+02 0.119E+02 0.913E+01 0.252E+01 0.313E+01 -.327E+01 0.338E-04 -.262E-05 0.315E-04
-----------------------------------------------------------------------------------------------
-.161E+01 -.116E+02 -.134E+02 -.817E-13 -.515E-13 -.870E-13 0.163E+01 0.116E+02 0.134E+02 -.553E-03 -.110E-03 -.411E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70013 2.25124 4.90801 -0.019868 0.026860 0.045199
5.68150 4.64833 4.06703 0.101424 0.066005 0.001513
3.22974 3.52584 6.79143 0.005941 -0.035077 -0.028070
3.66300 5.79330 5.37631 0.211477 -0.033382 -0.094832
3.30623 2.22460 5.78085 -0.015910 -0.020186 -0.003030
6.03775 3.10180 4.47066 -0.017588 -0.033481 0.003706
2.97591 5.15213 6.72503 0.008541 -0.035419 -0.019894
5.03962 6.09084 4.50137 -0.149437 -0.073821 0.072889
3.28830 0.99403 6.61677 0.030576 0.055417 -0.017050
2.14634 2.25909 4.83899 0.082437 -0.001439 0.017666
6.57932 2.46441 3.25137 0.099353 -0.103742 -0.014907
7.00272 3.15222 5.60520 0.012980 -0.125163 0.006226
1.51738 5.41885 6.64248 -0.032896 0.029398 -0.008367
3.58224 5.74125 7.94886 0.015373 0.005061 -0.013672
3.48729 8.33303 4.37344 -0.037671 0.343318 -0.096282
4.75563 6.79304 3.22124 -0.108842 -0.068151 0.122107
5.97848 6.89929 5.34286 -0.040904 -0.149478 -0.041640
3.12928 7.88190 4.84868 -0.144985 0.153279 0.068439
-----------------------------------------------------------------------------------
total drift: 0.015369 -0.005895 -0.005816
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1697523354 eV
energy without entropy= -91.1858475372 energy(sigma->0) = -91.17511740
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.214
2 1.236 2.980 0.005 4.221
3 1.239 2.966 0.005 4.210
4 1.235 2.973 0.005 4.213
5 0.672 0.953 0.302 1.927
6 0.673 0.959 0.309 1.941
7 0.673 0.957 0.305 1.935
8 0.672 0.948 0.301 1.921
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.160 0.001 0.000 0.161
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.444
User time (sec): 156.652
System time (sec): 0.792
Elapsed time (sec): 157.596
Maximum memory used (kb): 884488.
Average memory used (kb): N/A
Minor page faults: 152700
Major page faults: 0
Voluntary context switches: 2393