iterations/neb0_image07_iter118_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 01:59:04
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 0.226 0.491- 6 1.64 5 1.64
2 0.569 0.465 0.407- 8 1.63 6 1.64
3 0.322 0.353 0.679- 7 1.64 5 1.65
4 0.367 0.578 0.537- 7 1.65 8 1.65
5 0.331 0.222 0.578- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.604 0.310 0.447- 11 1.47 12 1.48 2 1.64 1 1.64
7 0.297 0.515 0.672- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.504 0.609 0.450- 16 1.50 17 1.50 2 1.63 4 1.65
9 0.329 0.099 0.662- 5 1.49
10 0.214 0.225 0.485- 5 1.50
11 0.657 0.246 0.326- 6 1.47
12 0.701 0.315 0.560- 6 1.48
13 0.152 0.542 0.664- 7 1.48
14 0.358 0.574 0.794- 7 1.48
15 0.348 0.834 0.437- 18 0.76
16 0.477 0.679 0.321- 8 1.50
17 0.597 0.691 0.533- 8 1.50
18 0.312 0.789 0.486- 15 0.76
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)
0.470025390 0.225887480 0.491252280
0.569130340 0.465139320 0.407235410
0.322230950 0.352717160 0.678662400
0.367195510 0.578146420 0.537008840
0.330773310 0.222210070 0.578445250
0.604058110 0.310207510 0.447411590
0.297477220 0.515205980 0.672124290
0.503919140 0.608739820 0.450044010
0.328764630 0.098969150 0.662314540
0.214248370 0.225482350 0.484747550
0.656910270 0.245581810 0.326015450
0.700696390 0.314961460 0.559894110
0.152076670 0.541867130 0.663997000
0.357819140 0.573979300 0.794277390
0.348317660 0.834306770 0.437356560
0.476801300 0.678921360 0.320765750
0.597256050 0.691194710 0.533429330
0.312385640 0.789000090 0.486076190
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)
0.47002539 0.22588748 0.49125228
0.56913034 0.46513932 0.40723541
0.32223095 0.35271716 0.67866240
0.36719551 0.57814642 0.53700884
0.33077331 0.22221007 0.57844525
0.60405811 0.31020751 0.44741159
0.29747722 0.51520598 0.67212429
0.50391914 0.60873982 0.45004401
0.32876463 0.09896915 0.66231454
0.21424837 0.22548235 0.48474755
0.65691027 0.24558181 0.32601545
0.70069639 0.31496146 0.55989411
0.15207667 0.54186713 0.66399700
0.35781914 0.57397930 0.79427739
0.34831766 0.83430677 0.43735656
0.47680130 0.67892136 0.32076575
0.59725605 0.69119471 0.53342933
0.31238564 0.78900009 0.48607619
position of ions in cartesian coordinates (Angst):
4.70025390 2.25887480 4.91252280
5.69130340 4.65139320 4.07235410
3.22230950 3.52717160 6.78662400
3.67195510 5.78146420 5.37008840
3.30773310 2.22210070 5.78445250
6.04058110 3.10207510 4.47411590
2.97477220 5.15205980 6.72124290
5.03919140 6.08739820 4.50044010
3.28764630 0.98969150 6.62314540
2.14248370 2.25482350 4.84747550
6.56910270 2.45581810 3.26015450
7.00696390 3.14961460 5.59894110
1.52076670 5.41867130 6.63997000
3.57819140 5.73979300 7.94277390
3.48317660 8.34306770 4.37356560
4.76801300 6.78921360 3.20765750
5.97256050 6.91194710 5.33429330
3.12385640 7.89000090 4.86076190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3766981E+03 (-0.1428033E+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 = 1108.39893161
-Hartree energ DENC = -2898.81837056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29214927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00545118
eigenvalues EBANDS = -265.89398503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.69809212 eV
energy without entropy = 376.70354329 energy(sigma->0) = 376.69990918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3733570E+03 (-0.3609393E+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 = 1108.39893161
-Hartree energ DENC = -2898.81837056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29214927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00568609
eigenvalues EBANDS = -639.26211137
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34110303 eV
energy without entropy = 3.33541694 energy(sigma->0) = 3.33920767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9973398E+02 (-0.9940085E+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 = 1108.39893161
-Hartree energ DENC = -2898.81837056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29214927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01536241
eigenvalues EBANDS = -739.00577178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.39288105 eV
energy without entropy = -96.40824346 energy(sigma->0) = -96.39800185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4621255E+01 (-0.4609639E+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 = 1108.39893161
-Hartree energ DENC = -2898.81837056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29214927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01950548
eigenvalues EBANDS = -743.63116977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.01413598 eV
energy without entropy = -101.03364145 energy(sigma->0) = -101.02063780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9311515E-01 (-0.9307634E-01)
number of electron 50.0000010 magnetization
augmentation part 2.7004226 magnetization
Broyden mixing:
rms(total) = 0.22706E+01 rms(broyden)= 0.22697E+01
rms(prec ) = 0.27720E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -2898.81837056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29214927
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01917339
eigenvalues EBANDS = -743.72395284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10725113 eV
energy without entropy = -101.12642452 energy(sigma->0) = -101.11364226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8622723E+01 (-0.3068419E+01)
number of electron 50.0000008 magnetization
augmentation part 2.1351555 magnetization
Broyden mixing:
rms(total) = 0.11889E+01 rms(broyden)= 0.11885E+01
rms(prec ) = 0.13208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
1.1945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3000.71370200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.07606216
PAW double counting = 3160.11257928 -3098.50481874
entropy T*S EENTRO = 0.02074148
eigenvalues EBANDS = -638.50947307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48452808 eV
energy without entropy = -92.50526957 energy(sigma->0) = -92.49144191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8610601E+00 (-0.1682572E+00)
number of electron 50.0000008 magnetization
augmentation part 2.0468274 magnetization
Broyden mixing:
rms(total) = 0.48051E+00 rms(broyden)= 0.48045E+00
rms(prec ) = 0.58487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1170 1.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3027.56416393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.25058027
PAW double counting = 4887.52091919 -4826.04608164
entropy T*S EENTRO = 0.01775630
eigenvalues EBANDS = -612.83656093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62346795 eV
energy without entropy = -91.64122424 energy(sigma->0) = -91.62938671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3784565E+00 (-0.5499286E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0660341 magnetization
Broyden mixing:
rms(total) = 0.16351E+00 rms(broyden)= 0.16349E+00
rms(prec ) = 0.22327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4713
2.1907 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3043.23239861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53559190
PAW double counting = 5651.92133238 -5590.45642896
entropy T*S EENTRO = 0.01549900
eigenvalues EBANDS = -598.06268994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24501143 eV
energy without entropy = -91.26051042 energy(sigma->0) = -91.25017776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8360981E-01 (-0.1325211E-01)
number of electron 50.0000008 magnetization
augmentation part 2.0684681 magnetization
Broyden mixing:
rms(total) = 0.42315E-01 rms(broyden)= 0.42294E-01
rms(prec ) = 0.86046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5966
2.4697 1.0987 1.0987 1.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3059.13196341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53328915
PAW double counting = 5954.99775995 -5893.58617648
entropy T*S EENTRO = 0.01526775
eigenvalues EBANDS = -583.02366139
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16140161 eV
energy without entropy = -91.17666937 energy(sigma->0) = -91.16649086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9321492E-02 (-0.4811796E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0575930 magnetization
Broyden mixing:
rms(total) = 0.31192E-01 rms(broyden)= 0.31180E-01
rms(prec ) = 0.53660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6516
2.4945 2.4945 0.9495 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3069.52685237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94282227
PAW double counting = 5971.11126644 -5909.71532567
entropy T*S EENTRO = 0.01551144
eigenvalues EBANDS = -573.01358505
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15208012 eV
energy without entropy = -91.16759156 energy(sigma->0) = -91.15725060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5029119E-02 (-0.1492915E-02)
number of electron 50.0000008 magnetization
augmentation part 2.0656438 magnetization
Broyden mixing:
rms(total) = 0.16018E-01 rms(broyden)= 0.16008E-01
rms(prec ) = 0.30615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6615
2.8133 2.1765 1.7632 0.9302 1.1429 1.1429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3070.49791636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82758044
PAW double counting = 5878.87531630 -5817.42887823
entropy T*S EENTRO = 0.01545086
eigenvalues EBANDS = -571.98274506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15710924 eV
energy without entropy = -91.17256010 energy(sigma->0) = -91.16225953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2668412E-02 (-0.3102947E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0667697 magnetization
Broyden mixing:
rms(total) = 0.14493E-01 rms(broyden)= 0.14492E-01
rms(prec ) = 0.22412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7904
3.6168 2.6514 1.8917 0.9710 1.0885 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3073.29159147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91890607
PAW double counting = 5898.03530458 -5836.58536340
entropy T*S EENTRO = 0.01543400
eigenvalues EBANDS = -569.28655023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15977765 eV
energy without entropy = -91.17521165 energy(sigma->0) = -91.16492232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.4061995E-02 (-0.3570341E-03)
number of electron 50.0000008 magnetization
augmentation part 2.0615894 magnetization
Broyden mixing:
rms(total) = 0.64435E-02 rms(broyden)= 0.64348E-02
rms(prec ) = 0.10345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8201
4.3132 2.4732 2.3352 1.1856 1.0160 1.0160 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3075.29840879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95888175
PAW double counting = 5910.02658142 -5848.58352055
entropy T*S EENTRO = 0.01546377
eigenvalues EBANDS = -567.31692005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16383964 eV
energy without entropy = -91.17930341 energy(sigma->0) = -91.16899423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2342447E-02 (-0.4773651E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0616430 magnetization
Broyden mixing:
rms(total) = 0.54771E-02 rms(broyden)= 0.54765E-02
rms(prec ) = 0.77138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
5.6328 2.6795 2.5843 1.5702 0.9175 1.1016 1.1016 1.0997 1.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3075.86370885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97089655
PAW double counting = 5916.24194725 -5854.79836088
entropy T*S EENTRO = 0.01547286
eigenvalues EBANDS = -566.76651182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16618209 eV
energy without entropy = -91.18165495 energy(sigma->0) = -91.17133971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2612137E-02 (-0.3991445E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0625283 magnetization
Broyden mixing:
rms(total) = 0.26376E-02 rms(broyden)= 0.26368E-02
rms(prec ) = 0.38039E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
6.3379 2.7889 2.4208 1.9923 1.1100 1.1100 0.9362 0.9362 1.0799 1.0799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3076.02285075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96515259
PAW double counting = 5910.75612381 -5849.31289765
entropy T*S EENTRO = 0.01549349
eigenvalues EBANDS = -566.60389853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16879423 eV
energy without entropy = -91.18428772 energy(sigma->0) = -91.17395872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.7846792E-03 (-0.2065364E-04)
number of electron 50.0000008 magnetization
augmentation part 2.0637348 magnetization
Broyden mixing:
rms(total) = 0.23962E-02 rms(broyden)= 0.23947E-02
rms(prec ) = 0.31740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0310
6.6234 3.1582 2.5524 1.9838 1.1780 1.1780 1.4463 1.1722 1.1722 0.9382
0.9382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3075.80369266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94912393
PAW double counting = 5903.91560556 -5842.46972962
entropy T*S EENTRO = 0.01547368
eigenvalues EBANDS = -566.81044261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16957891 eV
energy without entropy = -91.18505259 energy(sigma->0) = -91.17473680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.5795369E-03 (-0.9230129E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0633067 magnetization
Broyden mixing:
rms(total) = 0.10201E-02 rms(broyden)= 0.10193E-02
rms(prec ) = 0.13647E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0392
7.0744 3.5567 2.5974 2.3177 1.7906 1.1033 1.1033 1.1003 1.1003 0.8983
0.9138 0.9138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3075.83205294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95050726
PAW double counting = 5907.33520701 -5845.89022440
entropy T*S EENTRO = 0.01545323
eigenvalues EBANDS = -566.78313141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17015844 eV
energy without entropy = -91.18561167 energy(sigma->0) = -91.17530952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1442304E-03 (-0.1657174E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0631705 magnetization
Broyden mixing:
rms(total) = 0.66907E-03 rms(broyden)= 0.66896E-03
rms(prec ) = 0.87824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0531
7.4617 3.9304 2.5968 2.3967 1.7868 1.1488 1.1488 1.1299 1.1299 1.0557
1.0557 0.9242 0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3075.82515414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95058807
PAW double counting = 5907.60283266 -5846.15807599
entropy T*S EENTRO = 0.01546185
eigenvalues EBANDS = -566.79003793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17030268 eV
energy without entropy = -91.18576452 energy(sigma->0) = -91.17545662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5430475E-04 (-0.1218561E-05)
number of electron 50.0000008 magnetization
augmentation part 2.0630533 magnetization
Broyden mixing:
rms(total) = 0.24899E-03 rms(broyden)= 0.24820E-03
rms(prec ) = 0.36559E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0423
7.6520 4.2210 2.5882 2.5882 1.6100 1.6100 1.1380 1.1380 1.1469 1.1469
0.9298 0.9298 0.9467 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3075.82382650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95071964
PAW double counting = 5907.37900409 -5845.93435644
entropy T*S EENTRO = 0.01547455
eigenvalues EBANDS = -566.79145512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17035698 eV
energy without entropy = -91.18583153 energy(sigma->0) = -91.17551516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.4438855E-04 (-0.4884399E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0630830 magnetization
Broyden mixing:
rms(total) = 0.27905E-03 rms(broyden)= 0.27901E-03
rms(prec ) = 0.36061E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0404
7.8147 4.6100 2.5891 2.5891 1.8860 1.8860 1.1058 1.1058 1.1175 1.1175
1.0500 1.0500 0.9476 0.9476 0.7894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3075.80933260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95005089
PAW double counting = 5907.37480607 -5845.93002937
entropy T*S EENTRO = 0.01547345
eigenvalues EBANDS = -566.80545261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17040137 eV
energy without entropy = -91.18587482 energy(sigma->0) = -91.17555919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.1487855E-04 (-0.1721567E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0630715 magnetization
Broyden mixing:
rms(total) = 0.15263E-03 rms(broyden)= 0.15261E-03
rms(prec ) = 0.19456E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0631
7.9087 4.8769 2.8075 2.6147 1.9813 1.9813 1.1729 1.1729 1.1809 1.1809
1.1841 1.1841 0.9252 0.9252 0.9560 0.9560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3075.81963469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95074528
PAW double counting = 5907.81385578 -5846.36917191
entropy T*S EENTRO = 0.01547031
eigenvalues EBANDS = -566.79576382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17041625 eV
energy without entropy = -91.18588656 energy(sigma->0) = -91.17557302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.7408450E-05 (-0.2326731E-06)
number of electron 50.0000008 magnetization
augmentation part 2.0630715 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1108.39893161
-Hartree energ DENC = -3075.82800243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95123695
PAW double counting = 5907.94917524 -5846.50460234
entropy T*S EENTRO = 0.01546651
eigenvalues EBANDS = -566.78778039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17042366 eV
energy without entropy = -91.18589017 energy(sigma->0) = -91.17557916
--------------------------------------------------------------------------------------------------------
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 -79.7050 2 -79.6724 3 -79.7005 4 -79.7526 5 -93.1519
6 -93.0960 7 -93.1705 8 -93.1704 9 -39.6777 10 -39.6143
11 -39.6959 12 -39.6860 13 -39.7375 14 -39.7492 15 -40.3708
16 -39.6039 17 -39.6604 18 -40.4627
E-fermi : -5.7308 XC(G=0): -2.5804 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3391 2.00000
2 -23.8128 2.00000
3 -23.7824 2.00000
4 -23.2374 2.00000
5 -14.2987 2.00000
6 -13.1003 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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--------------------------------------------------------------------------------------------------------
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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-16.766 20.573 0.049 0.027 -0.003 -0.062 -0.034 0.004
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-0.021 0.027 0.013 -10.253 0.061 -0.017 12.666 -0.082
0.003 -0.003 -0.040 0.061 -10.351 0.054 -0.082 12.797
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total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.134 0.072 -0.009 0.054 0.029 -0.004
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0.134 0.125 2.264 -0.028 0.078 0.278 -0.018 0.055
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-0.004 -0.002 0.055 -0.084 0.416 0.016 -0.024 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 135.76395 1237.67912 -265.04624 -55.42668 -80.24835 -735.24227
Hartree 836.91001 1684.44714 554.45329 -49.17503 -54.00725 -477.96460
E(xc) -204.65538 -204.05908 -204.90918 -0.02267 -0.15636 -0.66475
Local -1550.99929 -3481.63153 -877.52498 106.36491 129.66449 1188.29719
n-local 14.29926 14.84253 15.25060 0.34376 0.72692 0.66819
augment 7.68298 6.94128 7.90546 -0.10569 0.07044 0.76122
Kinetic 750.91052 732.72698 758.96533 -3.45118 4.24802 24.19400
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5548883 -1.5204916 -3.3726731 -1.4725730 0.2979103 0.0489857
in kB -4.0933842 -2.4360971 -5.4036203 -2.3593231 0.4773051 0.0784837
external PRESSURE = -3.9777005 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 0.188E+03 0.650E+02 0.354E+02 -.203E+03 -.737E+02 -.112E+01 0.157E+02 0.881E+01 -.193E-06 -.518E-03 -.217E-03
-.140E+03 -.454E+02 0.154E+03 0.146E+03 0.472E+02 -.171E+03 -.567E+01 -.188E+01 0.171E+02 0.418E-04 0.152E-03 -.363E-03
0.773E+02 0.655E+02 -.198E+03 -.741E+02 -.718E+02 0.219E+03 -.321E+01 0.633E+01 -.205E+02 -.852E-04 -.232E-04 0.231E-04
0.100E+03 -.138E+03 0.220E+02 -.113E+03 0.144E+03 -.314E+02 0.128E+02 -.585E+01 0.940E+01 -.339E-03 0.375E-03 -.233E-03
0.115E+03 0.145E+03 -.116E+02 -.118E+03 -.147E+03 0.114E+02 0.265E+01 0.192E+01 0.173E+00 0.515E-03 -.151E-03 -.411E-03
-.167E+03 0.820E+02 0.366E+02 0.170E+03 -.828E+02 -.369E+02 -.348E+01 0.852E+00 0.291E+00 -.624E-03 -.196E-04 -.102E-04
0.105E+03 -.917E+02 -.135E+03 -.107E+03 0.932E+02 0.137E+03 0.192E+01 -.151E+01 -.252E+01 0.257E-03 0.486E-03 -.594E-03
-.721E+02 -.159E+03 0.597E+02 0.743E+02 0.162E+03 -.609E+02 -.217E+01 -.216E+01 0.108E+01 -.584E-03 -.430E-03 0.243E-03
0.103E+02 0.420E+02 -.278E+02 -.103E+02 -.445E+02 0.295E+02 0.528E-01 0.263E+01 -.179E+01 0.290E-05 -.517E-04 0.238E-05
0.454E+02 0.154E+02 0.272E+02 -.477E+02 -.154E+02 -.292E+02 0.244E+01 -.612E-01 0.195E+01 0.141E-05 -.896E-05 -.138E-04
-.297E+02 0.256E+02 0.405E+02 0.310E+02 -.271E+02 -.433E+02 -.115E+01 0.143E+01 0.272E+01 -.126E-04 -.262E-04 -.412E-04
-.454E+02 0.831E+01 -.294E+02 0.476E+02 -.831E+01 0.319E+02 -.208E+01 -.128E+00 -.241E+01 0.176E-04 0.494E-06 0.348E-04
0.513E+02 -.158E+02 -.108E+02 -.546E+02 0.164E+02 0.106E+02 0.317E+01 -.568E+00 0.172E+00 -.109E-04 0.157E-04 0.901E-05
-.715E+01 -.246E+02 -.487E+02 0.849E+01 0.259E+02 0.513E+02 -.130E+01 -.126E+01 -.265E+01 0.923E-05 0.405E-04 0.331E-04
0.774E+00 -.288E+02 0.224E+02 0.137E+01 0.319E+02 -.255E+02 -.233E+01 -.300E+01 0.323E+01 0.570E-05 -.157E-04 0.446E-04
0.534E+00 -.302E+02 0.450E+02 -.119E+01 0.315E+02 -.475E+02 0.527E+00 -.147E+01 0.275E+01 -.104E-04 0.119E-04 -.232E-04
-.366E+02 -.352E+02 -.185E+02 0.384E+02 0.367E+02 0.202E+02 -.193E+01 -.174E+01 -.171E+01 -.272E-04 0.205E-04 0.134E-04
0.258E+02 -.147E+02 -.610E+01 -.283E+02 0.120E+02 0.918E+01 0.243E+01 0.302E+01 -.322E+01 0.388E-04 -.431E-04 0.331E-04
-----------------------------------------------------------------------------------------------
-.159E+01 -.122E+02 -.128E+02 0.103E-12 0.107E-12 -.302E-13 0.160E+01 0.122E+02 0.129E+02 -.804E-03 -.186E-03 -.147E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70025 2.25887 4.91252 -0.040787 -0.011710 0.061970
5.69130 4.65139 4.07235 0.160364 -0.061419 -0.021467
3.22231 3.52717 6.78662 0.024398 -0.060091 0.044110
3.67196 5.78146 5.37009 -0.010848 -0.032024 0.050043
3.30773 2.22210 5.78445 -0.092351 -0.051433 -0.014044
6.04058 3.10208 4.47412 -0.097778 0.027447 -0.023366
2.97477 5.15206 6.72124 0.064745 -0.058821 -0.099771
5.03919 6.08740 4.50044 0.011256 0.141971 -0.135696
3.28765 0.98969 6.62315 0.053924 0.102694 -0.044081
2.14248 2.25482 4.84748 0.108945 -0.019233 0.009737
6.56910 2.45582 3.26015 0.145074 -0.125212 -0.103053
7.00696 3.14961 5.59894 0.080178 -0.126639 0.096352
1.52077 5.41867 6.63997 -0.106457 0.062296 -0.030610
3.57819 5.73979 7.94277 0.048632 0.038182 0.029636
3.48318 8.34307 4.37357 -0.181980 0.137316 0.107322
4.76801 6.78921 3.20766 -0.129325 -0.125969 0.237108
5.97256 6.91195 5.33429 -0.049841 -0.170802 -0.027571
3.12386 7.89000 4.86076 0.011851 0.333445 -0.136620
-----------------------------------------------------------------------------------
total drift: 0.007833 -0.003354 0.000364
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1704236554 eV
energy without entropy= -91.1858901671 energy(sigma->0) = -91.17557916
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.215
2 1.236 2.982 0.005 4.222
3 1.238 2.969 0.005 4.212
4 1.235 2.977 0.005 4.216
5 0.672 0.953 0.303 1.927
6 0.673 0.962 0.311 1.946
7 0.673 0.959 0.306 1.938
8 0.672 0.951 0.306 1.928
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.583
User time (sec): 155.732
System time (sec): 0.852
Elapsed time (sec): 156.723
Maximum memory used (kb): 888732.
Average memory used (kb): N/A
Minor page faults: 166762
Major page faults: 0
Voluntary context switches: 2510