iterations/neb0_image02_iter255_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 08:24:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.458 0.266 0.490- 6 1.63 5 1.64
2 0.532 0.493 0.366- 6 1.65 8 1.65
3 0.311 0.356 0.700- 7 1.64 5 1.65
4 0.258 0.609 0.607- 18 0.96 7 1.66
5 0.327 0.240 0.584- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.584 0.349 0.428- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.243 0.502 0.733- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.562 0.654 0.357- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.345 0.110 0.654- 5 1.48
10 0.206 0.239 0.498- 5 1.49
11 0.642 0.268 0.318- 6 1.48
12 0.682 0.377 0.536- 6 1.49
13 0.097 0.486 0.749- 7 1.48
14 0.311 0.554 0.855- 7 1.49
15 0.437 0.721 0.311- 8 1.49
16 0.674 0.681 0.262- 8 1.49
17 0.602 0.708 0.491- 8 1.50
18 0.340 0.657 0.595- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.457796400 0.265941580 0.489586640
0.532495850 0.492766100 0.365649190
0.311268600 0.355912240 0.700175200
0.257685880 0.609144540 0.606985420
0.326529510 0.240091850 0.584266070
0.583704270 0.349375860 0.427941610
0.243339920 0.502106050 0.732695700
0.562023810 0.654400400 0.356524580
0.345212140 0.110228960 0.653728950
0.205503330 0.238982280 0.497958670
0.641605690 0.268293920 0.317902660
0.682183940 0.377017210 0.536296120
0.097067260 0.486186630 0.749010560
0.310862370 0.554248790 0.854581340
0.436909210 0.721479760 0.310543610
0.673894670 0.681431460 0.261748120
0.601628600 0.708051330 0.490758230
0.340374880 0.656859200 0.594705220
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)
0.45779640 0.26594158 0.48958664
0.53249585 0.49276610 0.36564919
0.31126860 0.35591224 0.70017520
0.25768588 0.60914454 0.60698542
0.32652951 0.24009185 0.58426607
0.58370427 0.34937586 0.42794161
0.24333992 0.50210605 0.73269570
0.56202381 0.65440040 0.35652458
0.34521214 0.11022896 0.65372895
0.20550333 0.23898228 0.49795867
0.64160569 0.26829392 0.31790266
0.68218394 0.37701721 0.53629612
0.09706726 0.48618663 0.74901056
0.31086237 0.55424879 0.85458134
0.43690921 0.72147976 0.31054361
0.67389467 0.68143146 0.26174812
0.60162860 0.70805133 0.49075823
0.34037488 0.65685920 0.59470522
position of ions in cartesian coordinates (Angst):
4.57796400 2.65941580 4.89586640
5.32495850 4.92766100 3.65649190
3.11268600 3.55912240 7.00175200
2.57685880 6.09144540 6.06985420
3.26529510 2.40091850 5.84266070
5.83704270 3.49375860 4.27941610
2.43339920 5.02106050 7.32695700
5.62023810 6.54400400 3.56524580
3.45212140 1.10228960 6.53728950
2.05503330 2.38982280 4.97958670
6.41605690 2.68293920 3.17902660
6.82183940 3.77017210 5.36296120
0.97067260 4.86186630 7.49010560
3.10862370 5.54248790 8.54581340
4.36909210 7.21479760 3.10543610
6.73894670 6.81431460 2.61748120
6.01628600 7.08051330 4.90758230
3.40374880 6.56859200 5.94705220
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4061 (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) : 0.3663257E+03 (-0.1429978E+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 = 835.36137149
-Hartree energ DENC = -2629.45744422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82934723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00498150
eigenvalues EBANDS = -272.12739786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.32571313 eV
energy without entropy = 366.33069463 energy(sigma->0) = 366.32737363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3655916E+03 (-0.3549538E+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 = 835.36137149
-Hartree energ DENC = -2629.45744422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82934723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00214298
eigenvalues EBANDS = -637.72608544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.73415003 eV
energy without entropy = 0.73200705 energy(sigma->0) = 0.73343571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.9634253E+02 (-0.9601372E+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 = 835.36137149
-Hartree energ DENC = -2629.45744422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82934723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02201002
eigenvalues EBANDS = -734.08848209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60837958 eV
energy without entropy = -95.63038960 energy(sigma->0) = -95.61571625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4655292E+01 (-0.4645277E+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 = 835.36137149
-Hartree energ DENC = -2629.45744422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82934723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02818205
eigenvalues EBANDS = -738.74994598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26367143 eV
energy without entropy = -100.29185348 energy(sigma->0) = -100.27306545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9312633E-01 (-0.9309851E-01)
number of electron 50.0000009 magnetization
augmentation part 2.6731407 magnetization
Broyden mixing:
rms(total) = 0.22240E+01 rms(broyden)= 0.22230E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2629.45744422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82934723
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02786027
eigenvalues EBANDS = -738.84275053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35679777 eV
energy without entropy = -100.38465804 energy(sigma->0) = -100.36608452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8680979E+01 (-0.3099499E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1102477 magnetization
Broyden mixing:
rms(total) = 0.11733E+01 rms(broyden)= 0.11729E+01
rms(prec ) = 0.13062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2732.73640613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62215827
PAW double counting = 3106.34841846 -3044.76703504
entropy T*S EENTRO = 0.02519351
eigenvalues EBANDS = -632.16467079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67581904 eV
energy without entropy = -91.70101255 energy(sigma->0) = -91.68421687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8236919E+00 (-0.1814552E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0221303 magnetization
Broyden mixing:
rms(total) = 0.48509E+00 rms(broyden)= 0.48502E+00
rms(prec ) = 0.59103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.1425 1.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2759.03800038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72774261
PAW double counting = 4740.88916072 -4679.41857996
entropy T*S EENTRO = 0.02303595
eigenvalues EBANDS = -607.03200875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85212712 eV
energy without entropy = -90.87516307 energy(sigma->0) = -90.85980577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3806145E+00 (-0.5544022E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0452930 magnetization
Broyden mixing:
rms(total) = 0.16940E+00 rms(broyden)= 0.16939E+00
rms(prec ) = 0.22929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.1964 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2773.81506048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96289065
PAW double counting = 5451.62811791 -5390.15789819
entropy T*S EENTRO = 0.02243917
eigenvalues EBANDS = -593.10852438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47151264 eV
energy without entropy = -90.49395181 energy(sigma->0) = -90.47899237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8425613E-01 (-0.1341126E-01)
number of electron 50.0000006 magnetization
augmentation part 2.0488847 magnetization
Broyden mixing:
rms(total) = 0.42626E-01 rms(broyden)= 0.42603E-01
rms(prec ) = 0.83735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5431
2.4157 1.1079 1.1079 1.5410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2789.67908598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99790307
PAW double counting = 5760.24305499 -5698.82808039
entropy T*S EENTRO = 0.02229608
eigenvalues EBANDS = -578.13986696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38725651 eV
energy without entropy = -90.40955259 energy(sigma->0) = -90.39468854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4300967E-02 (-0.4843287E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0381809 magnetization
Broyden mixing:
rms(total) = 0.32949E-01 rms(broyden)= 0.32934E-01
rms(prec ) = 0.54343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5328
2.2429 2.2429 0.9236 1.1273 1.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2798.42391800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37769654
PAW double counting = 5802.23956921 -5740.84029914
entropy T*S EENTRO = 0.02200124
eigenvalues EBANDS = -569.75452809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38295555 eV
energy without entropy = -90.40495679 energy(sigma->0) = -90.39028930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4032005E-02 (-0.8318503E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0419001 magnetization
Broyden mixing:
rms(total) = 0.11273E-01 rms(broyden)= 0.11268E-01
rms(prec ) = 0.30399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
2.6312 2.1163 1.0559 1.0559 1.1814 1.1814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2798.78143455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29284267
PAW double counting = 5742.76036344 -5681.32522208
entropy T*S EENTRO = 0.02196210
eigenvalues EBANDS = -569.35202181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38698755 eV
energy without entropy = -90.40894965 energy(sigma->0) = -90.39430825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2810056E-02 (-0.5890769E-03)
number of electron 50.0000006 magnetization
augmentation part 2.0448747 magnetization
Broyden mixing:
rms(total) = 0.13166E-01 rms(broyden)= 0.13160E-01
rms(prec ) = 0.23609E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
2.6515 2.6515 1.1576 1.1576 0.9854 1.0054 1.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2801.22198545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37099520
PAW double counting = 5745.62702478 -5684.18259280
entropy T*S EENTRO = 0.02175150
eigenvalues EBANDS = -567.00151352
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38979761 eV
energy without entropy = -90.41154911 energy(sigma->0) = -90.39704811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2695402E-02 (-0.1767144E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0428867 magnetization
Broyden mixing:
rms(total) = 0.82248E-02 rms(broyden)= 0.82227E-02
rms(prec ) = 0.14965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
3.3215 2.4578 2.1160 0.9408 1.0853 1.0853 1.0393 1.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2802.32971740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37332600
PAW double counting = 5731.47148412 -5670.02405441
entropy T*S EENTRO = 0.02170951
eigenvalues EBANDS = -565.90176351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39249301 eV
energy without entropy = -90.41420252 energy(sigma->0) = -90.39972951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3083494E-02 (-0.1260996E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0415939 magnetization
Broyden mixing:
rms(total) = 0.69003E-02 rms(broyden)= 0.68982E-02
rms(prec ) = 0.10064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
4.2330 2.4575 2.4575 1.1767 1.1767 1.0753 0.8992 0.9394 0.9394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2803.82637345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41789086
PAW double counting = 5744.15252593 -5682.70498803
entropy T*S EENTRO = 0.02161731
eigenvalues EBANDS = -564.45277181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39557651 eV
energy without entropy = -90.41719382 energy(sigma->0) = -90.40278228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1845931E-02 (-0.3076098E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0409725 magnetization
Broyden mixing:
rms(total) = 0.48808E-02 rms(broyden)= 0.48801E-02
rms(prec ) = 0.70268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8087
5.2930 2.6910 2.3428 1.5709 1.0502 1.0502 1.1029 1.1029 0.9416 0.9416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2804.30817010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42696216
PAW double counting = 5743.25106536 -5681.80533220
entropy T*S EENTRO = 0.02155651
eigenvalues EBANDS = -563.98002685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39742244 eV
energy without entropy = -90.41897895 energy(sigma->0) = -90.40460794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1356170E-02 (-0.8909362E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0431407 magnetization
Broyden mixing:
rms(total) = 0.37849E-02 rms(broyden)= 0.37797E-02
rms(prec ) = 0.51646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
5.9138 2.7795 2.5508 1.7762 1.0361 1.0361 1.1476 1.1476 0.9882 0.9358
0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2804.13947723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40645272
PAW double counting = 5735.88564437 -5674.43573373
entropy T*S EENTRO = 0.02156603
eigenvalues EBANDS = -564.13375344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39877861 eV
energy without entropy = -90.42034463 energy(sigma->0) = -90.40596728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.5922431E-03 (-0.1538252E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0427212 magnetization
Broyden mixing:
rms(total) = 0.21302E-02 rms(broyden)= 0.21298E-02
rms(prec ) = 0.26833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7876
6.0733 2.8321 2.3751 1.9523 1.0518 1.0518 1.1576 1.1576 0.9968 0.9968
0.9437 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2804.23531597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40937422
PAW double counting = 5739.03503646 -5677.58698429
entropy T*S EENTRO = 0.02159366
eigenvalues EBANDS = -564.03959761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39937085 eV
energy without entropy = -90.42096450 energy(sigma->0) = -90.40656873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1801327E-03 (-0.5433695E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0425250 magnetization
Broyden mixing:
rms(total) = 0.83135E-03 rms(broyden)= 0.83031E-03
rms(prec ) = 0.12879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9041
6.9448 3.3115 2.4433 2.3471 1.0785 1.0785 1.1465 1.1465 1.3360 1.0746
1.0746 0.8855 0.8855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2804.21153817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40757627
PAW double counting = 5739.56206652 -5678.11392469
entropy T*S EENTRO = 0.02157329
eigenvalues EBANDS = -564.06182689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39955098 eV
energy without entropy = -90.42112428 energy(sigma->0) = -90.40674208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 550
total energy-change (2. order) :-0.2481317E-03 (-0.3185176E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0423568 magnetization
Broyden mixing:
rms(total) = 0.36540E-03 rms(broyden)= 0.36467E-03
rms(prec ) = 0.56690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9074
7.1475 3.9397 2.5925 2.2357 1.6215 1.0648 1.0648 1.0894 1.0894 1.1140
1.1140 0.9499 0.8779 0.8025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2804.21274968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40740776
PAW double counting = 5741.27427948 -5679.82623423
entropy T*S EENTRO = 0.02154684
eigenvalues EBANDS = -564.06057196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39979911 eV
energy without entropy = -90.42134595 energy(sigma->0) = -90.40698139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4275606E-04 (-0.3242113E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0423314 magnetization
Broyden mixing:
rms(total) = 0.30735E-03 rms(broyden)= 0.30730E-03
rms(prec ) = 0.43650E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9355
7.4531 4.1022 2.4754 2.4754 1.6599 1.0956 1.0956 1.2384 1.2384 1.2378
1.2378 1.0357 0.9384 0.8746 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2804.21133660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40739818
PAW double counting = 5741.37292109 -5679.92483276
entropy T*S EENTRO = 0.02155786
eigenvalues EBANDS = -564.06207232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39984187 eV
energy without entropy = -90.42139973 energy(sigma->0) = -90.40702782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.5123379E-04 (-0.9638377E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0423180 magnetization
Broyden mixing:
rms(total) = 0.39372E-03 rms(broyden)= 0.39353E-03
rms(prec ) = 0.50228E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9469
7.7001 4.4690 2.6379 2.6379 2.0690 1.4750 1.0749 1.0749 1.0956 1.0956
1.1213 1.1213 0.9328 0.9328 0.9134 0.7994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2804.20329990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40733561
PAW double counting = 5740.67393842 -5679.22579907
entropy T*S EENTRO = 0.02157692
eigenvalues EBANDS = -564.07016777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39989310 eV
energy without entropy = -90.42147002 energy(sigma->0) = -90.40708541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8270476E-05 (-0.1805662E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0423180 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 835.36137149
-Hartree energ DENC = -2804.20336829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40742944
PAW double counting = 5740.56468121 -5679.11648422
entropy T*S EENTRO = 0.02156714
eigenvalues EBANDS = -564.07024934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39990137 eV
energy without entropy = -90.42146851 energy(sigma->0) = -90.40709042
--------------------------------------------------------------------------------------------------------
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 -79.7605 2 -79.7083 3 -79.6317 4 -79.6133 5 -93.1298
6 -93.1470 7 -92.9323 8 -92.8481 9 -39.6798 10 -39.6736
11 -39.6773 12 -39.6830 13 -39.5641 14 -39.5978 15 -39.8166
16 -39.7857 17 -39.8350 18 -44.0506
E-fermi : -5.8371 XC(G=0): -2.6736 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2231 2.00000
2 -24.0336 2.00000
3 -23.6834 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
13.694 -16.780 -0.029 -0.016 0.001 0.036 0.020 -0.002
-16.780 20.591 0.037 0.020 -0.002 -0.047 -0.025 0.002
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0.001 -0.002 -0.048 0.070 -10.347 0.064 -0.093 12.792
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.065 -0.096 0.399 0.019 -0.027 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 1.02459 836.02949 -1.69478 12.27253 -167.72984 -604.28568
Hartree 740.08589 1290.81773 773.28655 -25.35847 -97.23415 -426.91468
E(xc) -204.20950 -203.61875 -204.39287 0.17784 -0.19444 -0.34251
Local -1316.93221 -2684.63856 -1363.72818 25.24309 256.15995 1015.50150
n-local 16.95810 16.57473 16.12242 0.26133 -0.13105 -0.26700
augment 6.98694 6.69048 8.03888 -0.70971 0.42325 0.61968
Kinetic 745.91845 727.95178 761.77339 -11.73037 8.66058 15.46878
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6346745 -2.6600472 -3.0615345 0.1562353 -0.0456962 -0.2199077
in kB -4.2212157 -4.2618673 -4.9051211 0.2503167 -0.0732134 -0.3523312
external PRESSURE = -4.4627347 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.153E+03 0.534E+02 0.356E+02 -.165E+03 -.598E+02 -.700E+00 0.118E+02 0.646E+01 0.102E-03 -.145E-04 0.379E-03
-.129E+02 -.421E+02 0.124E+03 -.301E+01 0.378E+02 -.134E+03 0.159E+02 0.421E+01 0.107E+02 -.410E-03 -.749E-04 -.410E-03
0.164E+02 0.730E+02 -.162E+03 -.621E+01 -.788E+02 0.178E+03 -.101E+02 0.571E+01 -.165E+02 0.124E-03 -.517E-03 0.901E-03
0.109E+03 -.149E+03 0.504E+02 -.142E+03 0.150E+03 -.695E+02 0.329E+02 -.927E+00 0.191E+02 -.176E-03 0.575E-03 0.847E-04
0.912E+02 0.145E+03 0.344E+00 -.940E+02 -.148E+03 -.474E+00 0.285E+01 0.278E+01 0.218E+00 -.918E-03 0.229E-03 0.156E-02
-.155E+03 0.635E+02 0.308E+02 0.159E+03 -.643E+02 -.307E+02 -.382E+01 0.100E+01 -.170E+00 0.433E-03 0.160E-02 -.742E-03
0.850E+02 -.483E+02 -.140E+03 -.868E+02 0.500E+02 0.142E+03 0.170E+01 -.153E+01 -.227E+01 0.377E-03 -.674E-03 -.155E-03
-.471E+02 -.142E+03 0.445E+02 0.478E+02 0.145E+03 -.447E+02 -.694E+00 -.292E+01 0.152E+00 -.345E-03 -.119E-02 0.172E-03
0.220E+01 0.457E+02 -.218E+02 -.178E+01 -.485E+02 0.233E+02 -.397E+00 0.280E+01 -.151E+01 -.851E-04 -.871E-04 0.137E-03
0.439E+02 0.174E+02 0.260E+02 -.465E+02 -.174E+02 -.279E+02 0.258E+01 0.275E-01 0.185E+01 -.104E-03 -.396E-04 0.115E-03
-.292E+02 0.289E+02 0.351E+02 0.304E+02 -.307E+02 -.374E+02 -.124E+01 0.175E+01 0.239E+01 0.461E-04 -.204E-04 -.732E-04
-.436E+02 0.349E+00 -.275E+02 0.457E+02 0.206E+00 0.298E+02 -.208E+01 -.573E+00 -.229E+01 0.720E-04 0.356E-04 0.502E-04
0.486E+02 -.243E+00 -.183E+02 -.519E+02 -.117E+00 0.187E+02 0.319E+01 0.328E+00 -.344E+00 -.558E-04 -.484E-04 0.114E-04
-.969E+01 -.197E+02 -.446E+02 0.111E+02 0.207E+02 0.472E+02 -.142E+01 -.111E+01 -.260E+01 0.437E-04 0.928E-05 0.324E-04
0.234E+02 -.292E+02 0.214E+02 -.260E+02 0.306E+02 -.224E+02 0.263E+01 -.139E+01 0.976E+00 -.219E-05 0.163E-04 0.308E-04
-.311E+02 -.185E+02 0.274E+02 0.334E+02 0.191E+02 -.294E+02 -.235E+01 -.567E+00 0.198E+01 -.124E-04 0.182E-04 -.187E-04
-.204E+02 -.281E+02 -.251E+02 0.212E+02 0.292E+02 0.278E+02 -.857E+00 -.110E+01 -.269E+01 -.550E-04 0.155E-04 0.463E-04
-.665E+02 -.655E+02 0.911E+01 0.740E+02 0.700E+02 -.104E+02 -.721E+01 -.437E+01 0.129E+01 -.872E-04 0.126E-04 0.467E-04
-----------------------------------------------------------------------------------------------
-.309E+02 -.159E+02 -.168E+02 -.284E-13 0.995E-13 0.130E-12 0.309E+02 0.159E+02 0.168E+02 -.105E-02 -.155E-03 0.216E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57796 2.65942 4.89587 -0.115603 -0.063246 0.045364
5.32496 4.92766 3.65649 0.019480 -0.134160 0.038145
3.11269 3.55912 7.00175 0.106676 -0.124662 -0.113069
2.57686 6.09145 6.06985 -0.313463 -0.213491 0.088953
3.26530 2.40092 5.84266 0.028379 0.063637 0.088923
5.83704 3.49376 4.27942 0.024491 0.120349 -0.069352
2.43340 5.02106 7.32696 -0.052203 0.206231 -0.072155
5.62024 6.54400 3.56525 0.027058 0.076941 -0.028122
3.45212 1.10229 6.53729 0.022469 -0.028208 0.007522
2.05503 2.38982 4.97959 -0.032065 0.004069 -0.054069
6.41606 2.68294 3.17903 0.014884 -0.017276 0.005199
6.82184 3.77017 5.36296 0.032633 -0.017504 0.018817
0.97067 4.86187 7.49011 -0.073092 -0.033484 0.044284
3.10862 5.54249 8.54581 0.011920 -0.023435 0.023976
4.36909 7.21480 3.10544 0.048833 -0.002364 0.016166
6.73895 6.81431 2.61748 -0.020177 0.020359 -0.040397
6.01629 7.08051 4.90758 -0.072352 -0.017716 0.018088
3.40375 6.56859 5.94705 0.342131 0.183961 -0.018272
-----------------------------------------------------------------------------------
total drift: 0.012816 0.006094 0.005281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3999013735 eV
energy without entropy= -90.4214685149 energy(sigma->0) = -90.40709042
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.986 0.004 4.222
2 1.235 2.972 0.005 4.212
3 1.238 2.970 0.005 4.213
4 1.245 2.948 0.011 4.204
5 0.671 0.957 0.307 1.934
6 0.670 0.960 0.311 1.941
7 0.676 0.963 0.300 1.939
8 0.687 0.980 0.204 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.18 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.555
User time (sec): 157.723
System time (sec): 0.832
Elapsed time (sec): 158.717
Maximum memory used (kb): 888044.
Average memory used (kb): N/A
Minor page faults: 160634
Major page faults: 0
Voluntary context switches: 2697