iterations/neb0_image08_iter117_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 01:56:16
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 0.471 0.221 0.490- 6 1.64 5 1.64
2 0.566 0.459 0.403- 6 1.64 8 1.64
3 0.326 0.351 0.678- 7 1.64 5 1.65
4 0.373 0.580 0.545- 8 1.64 7 1.65
5 0.332 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.605 0.306 0.445- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.300 0.513 0.676- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.507 0.604 0.454- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.328 0.098 0.661- 5 1.49
10 0.217 0.227 0.483- 5 1.49
11 0.663 0.240 0.326- 6 1.48
12 0.700 0.313 0.560- 6 1.49
13 0.154 0.540 0.666- 7 1.48
14 0.357 0.569 0.801- 7 1.48
15 0.332 0.859 0.425- 18 0.75
16 0.474 0.680 0.331- 8 1.48
17 0.609 0.676 0.536- 8 1.49
18 0.297 0.816 0.475- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471056920 0.221327510 0.489571410
0.565647330 0.459387060 0.402929900
0.325809870 0.350718000 0.678002270
0.372942980 0.580038100 0.544655130
0.331973000 0.220768890 0.577092460
0.604783340 0.305980000 0.445389320
0.299758830 0.512913280 0.676199170
0.507196990 0.603954070 0.453724380
0.328479020 0.098095040 0.661102490
0.216587880 0.227493680 0.482885440
0.662582690 0.239584630 0.326340070
0.699844370 0.313193750 0.559546970
0.154240510 0.539653460 0.665916930
0.356666200 0.568733340 0.801342620
0.332351810 0.858574950 0.424913460
0.474081240 0.680196970 0.330782920
0.609319770 0.675607470 0.535613730
0.296763410 0.816297770 0.475049270
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)
0.47105692 0.22132751 0.48957141
0.56564733 0.45938706 0.40292990
0.32580987 0.35071800 0.67800227
0.37294298 0.58003810 0.54465513
0.33197300 0.22076889 0.57709246
0.60478334 0.30598000 0.44538932
0.29975883 0.51291328 0.67619917
0.50719699 0.60395407 0.45372438
0.32847902 0.09809504 0.66110249
0.21658788 0.22749368 0.48288544
0.66258269 0.23958463 0.32634007
0.69984437 0.31319375 0.55954697
0.15424051 0.53965346 0.66591693
0.35666620 0.56873334 0.80134262
0.33235181 0.85857495 0.42491346
0.47408124 0.68019697 0.33078292
0.60931977 0.67560747 0.53561373
0.29676341 0.81629777 0.47504927
position of ions in cartesian coordinates (Angst):
4.71056920 2.21327510 4.89571410
5.65647330 4.59387060 4.02929900
3.25809870 3.50718000 6.78002270
3.72942980 5.80038100 5.44655130
3.31973000 2.20768890 5.77092460
6.04783340 3.05980000 4.45389320
2.99758830 5.12913280 6.76199170
5.07196990 6.03954070 4.53724380
3.28479020 0.98095040 6.61102490
2.16587880 2.27493680 4.82885440
6.62582690 2.39584630 3.26340070
6.99844370 3.13193750 5.59546970
1.54240510 5.39653460 6.65916930
3.56666200 5.68733340 8.01342620
3.32351810 8.58574950 4.24913460
4.74081240 6.80196970 3.30782920
6.09319770 6.75607470 5.35613730
2.96763410 8.16297770 4.75049270
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4068 (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) : 0.3757500E+03 (-0.1428324E+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 = 1092.23631480
-Hartree energ DENC = -2882.68354344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17968584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00527409
eigenvalues EBANDS = -266.71254933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.74999996 eV
energy without entropy = 375.74472587 energy(sigma->0) = 375.74824193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3723905E+03 (-0.3595185E+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 = 1092.23631480
-Hartree energ DENC = -2882.68354344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17968584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00476121
eigenvalues EBANDS = -639.10253124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35950516 eV
energy without entropy = 3.35474395 energy(sigma->0) = 3.35791809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1001697E+03 (-0.9983293E+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 = 1092.23631480
-Hartree energ DENC = -2882.68354344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17968584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01517320
eigenvalues EBANDS = -739.28266075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.81021235 eV
energy without entropy = -96.82538555 energy(sigma->0) = -96.81527009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4402034E+01 (-0.4391235E+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 = 1092.23631480
-Hartree energ DENC = -2882.68354344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17968584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01938977
eigenvalues EBANDS = -743.68891124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21224628 eV
energy without entropy = -101.23163605 energy(sigma->0) = -101.21870954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8646472E-01 (-0.8643227E-01)
number of electron 50.0000054 magnetization
augmentation part 2.7014687 magnetization
Broyden mixing:
rms(total) = 0.22760E+01 rms(broyden)= 0.22751E+01
rms(prec ) = 0.27787E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -2882.68354344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.17968584
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01899577
eigenvalues EBANDS = -743.77498196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29871100 eV
energy without entropy = -101.31770677 energy(sigma->0) = -101.30504293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8671171E+01 (-0.3084021E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1343402 magnetization
Broyden mixing:
rms(total) = 0.11931E+01 rms(broyden)= 0.11927E+01
rms(prec ) = 0.13258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
1.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -2984.79630964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00541272
PAW double counting = 3164.46383991 -3102.85996473
entropy T*S EENTRO = 0.01926566
eigenvalues EBANDS = -638.33124956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62753965 eV
energy without entropy = -92.64680531 energy(sigma->0) = -92.63396154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8746742E+00 (-0.1719461E+00)
number of electron 50.0000044 magnetization
augmentation part 2.0470128 magnetization
Broyden mixing:
rms(total) = 0.48019E+00 rms(broyden)= 0.48012E+00
rms(prec ) = 0.58444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.1150 1.4392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3011.59670710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.19902795
PAW double counting = 4898.31537124 -4836.84287459
entropy T*S EENTRO = 0.01642032
eigenvalues EBANDS = -612.71556926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.75286544 eV
energy without entropy = -91.76928576 energy(sigma->0) = -91.75833888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3785262E+00 (-0.5494092E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0661014 magnetization
Broyden mixing:
rms(total) = 0.16350E+00 rms(broyden)= 0.16349E+00
rms(prec ) = 0.22299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1954 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3027.29460881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49623554
PAW double counting = 5667.56986750 -5606.10962913
entropy T*S EENTRO = 0.01460964
eigenvalues EBANDS = -597.92227997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37433925 eV
energy without entropy = -91.38894888 energy(sigma->0) = -91.37920912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8314089E-01 (-0.1326612E-01)
number of electron 50.0000045 magnetization
augmentation part 2.0686116 magnetization
Broyden mixing:
rms(total) = 0.42492E-01 rms(broyden)= 0.42471E-01
rms(prec ) = 0.86029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5945
2.4555 1.0986 1.0986 1.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3043.15438579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49897008
PAW double counting = 5974.31384736 -5912.90712274
entropy T*S EENTRO = 0.01447130
eigenvalues EBANDS = -582.92844456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29119835 eV
energy without entropy = -91.30566965 energy(sigma->0) = -91.29602212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8808970E-02 (-0.4734070E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0577037 magnetization
Broyden mixing:
rms(total) = 0.30831E-01 rms(broyden)= 0.30819E-01
rms(prec ) = 0.53517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
2.4994 2.4994 0.9538 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3053.38046749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89907287
PAW double counting = 5987.18965166 -5925.79896271
entropy T*S EENTRO = 0.01483161
eigenvalues EBANDS = -573.07798130
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28238938 eV
energy without entropy = -91.29722099 energy(sigma->0) = -91.28733325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4726080E-02 (-0.1449335E-02)
number of electron 50.0000045 magnetization
augmentation part 2.0655965 magnetization
Broyden mixing:
rms(total) = 0.15500E-01 rms(broyden)= 0.15491E-01
rms(prec ) = 0.30403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6627
2.8011 1.9523 1.9523 0.9501 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3054.44195813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79238170
PAW double counting = 5900.32213909 -5838.88126999
entropy T*S EENTRO = 0.01474641
eigenvalues EBANDS = -571.96462053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28711546 eV
energy without entropy = -91.30186187 energy(sigma->0) = -91.29203093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2734256E-02 (-0.2937037E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0658697 magnetization
Broyden mixing:
rms(total) = 0.11722E-01 rms(broyden)= 0.11722E-01
rms(prec ) = 0.19900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7992
3.7112 2.5738 1.9970 0.9804 1.0322 1.1500 1.1500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3057.41836347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89477743
PAW double counting = 5921.17519347 -5859.73313362
entropy T*S EENTRO = 0.01470661
eigenvalues EBANDS = -569.09449614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28984972 eV
energy without entropy = -91.30455633 energy(sigma->0) = -91.29475192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3731623E-02 (-0.1840180E-03)
number of electron 50.0000045 magnetization
augmentation part 2.0629157 magnetization
Broyden mixing:
rms(total) = 0.46837E-02 rms(broyden)= 0.46794E-02
rms(prec ) = 0.90200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8366
4.2132 2.5210 2.1164 1.5030 0.9496 1.0511 1.1692 1.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.13934779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91606287
PAW double counting = 5923.75967007 -5862.31985519
entropy T*S EENTRO = 0.01476469
eigenvalues EBANDS = -567.39634197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29358134 eV
energy without entropy = -91.30834603 energy(sigma->0) = -91.29850290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3513672E-02 (-0.7297638E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0630121 magnetization
Broyden mixing:
rms(total) = 0.34182E-02 rms(broyden)= 0.34159E-02
rms(prec ) = 0.55868E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9241
5.4874 2.6286 2.4592 1.5673 0.8988 1.0638 1.0638 1.0739 1.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.66901151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91800535
PAW double counting = 5928.74561089 -5867.30593656
entropy T*S EENTRO = 0.01481734
eigenvalues EBANDS = -566.87204652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29709501 eV
energy without entropy = -91.31191235 energy(sigma->0) = -91.30203413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1331909E-02 (-0.2018210E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0621923 magnetization
Broyden mixing:
rms(total) = 0.39102E-02 rms(broyden)= 0.39095E-02
rms(prec ) = 0.53020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
5.8754 2.7155 2.3023 1.8513 0.9575 0.9575 1.1178 1.1178 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.97529072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92836323
PAW double counting = 5932.77525925 -5871.33848167
entropy T*S EENTRO = 0.01480719
eigenvalues EBANDS = -566.57455020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29842692 eV
energy without entropy = -91.31323411 energy(sigma->0) = -91.30336265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1191145E-02 (-0.3645934E-04)
number of electron 50.0000045 magnetization
augmentation part 2.0633264 magnetization
Broyden mixing:
rms(total) = 0.18545E-02 rms(broyden)= 0.18513E-02
rms(prec ) = 0.27331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9875
6.7848 3.1688 2.5373 1.9550 1.1605 1.1605 1.1946 0.9520 0.9520 0.9984
0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.76163463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91150139
PAW double counting = 5923.72099697 -5862.28076195
entropy T*S EENTRO = 0.01476662
eigenvalues EBANDS = -566.77595246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29961807 eV
energy without entropy = -91.31438469 energy(sigma->0) = -91.30454027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4355137E-03 (-0.5738668E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0634444 magnetization
Broyden mixing:
rms(total) = 0.15992E-02 rms(broyden)= 0.15990E-02
rms(prec ) = 0.20607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9487
6.9676 3.2948 2.5465 2.0817 1.5230 0.9805 0.9805 1.1409 1.1409 0.9270
0.9270 0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.76533929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91111645
PAW double counting = 5924.53910336 -5863.09928783
entropy T*S EENTRO = 0.01478102
eigenvalues EBANDS = -566.77189329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30005358 eV
energy without entropy = -91.31483460 energy(sigma->0) = -91.30498059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2116076E-03 (-0.3965852E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0634163 magnetization
Broyden mixing:
rms(total) = 0.11784E-02 rms(broyden)= 0.11779E-02
rms(prec ) = 0.14688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0059
7.2288 3.9455 2.4874 2.4874 1.7624 1.1469 1.1469 1.0705 1.0705 0.9230
0.9230 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.73302214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90945235
PAW double counting = 5924.10569161 -5862.66567874
entropy T*S EENTRO = 0.01479021
eigenvalues EBANDS = -566.80296446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30026519 eV
energy without entropy = -91.31505540 energy(sigma->0) = -91.30519526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1460672E-03 (-0.1627408E-05)
number of electron 50.0000045 magnetization
augmentation part 2.0632272 magnetization
Broyden mixing:
rms(total) = 0.50418E-03 rms(broyden)= 0.50400E-03
rms(prec ) = 0.65336E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0149
7.6132 4.3212 2.7025 2.4129 1.8619 0.9756 0.9756 1.1798 1.1798 1.0921
1.0921 0.9414 0.9301 0.9301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.73613657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91013138
PAW double counting = 5925.03855165 -5863.59888991
entropy T*S EENTRO = 0.01479212
eigenvalues EBANDS = -566.80032590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30041126 eV
energy without entropy = -91.31520337 energy(sigma->0) = -91.30534196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3625232E-04 (-0.8314428E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0630586 magnetization
Broyden mixing:
rms(total) = 0.23229E-03 rms(broyden)= 0.23189E-03
rms(prec ) = 0.31886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9862
7.6611 4.4631 2.5908 2.5908 1.8738 0.9890 0.9890 1.2060 1.2060 1.1536
1.1536 1.1966 0.9071 0.9071 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.75546951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91151185
PAW double counting = 5925.70063602 -5864.26125128
entropy T*S EENTRO = 0.01478968
eigenvalues EBANDS = -566.78213026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30044751 eV
energy without entropy = -91.31523719 energy(sigma->0) = -91.30537740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2253265E-04 (-0.3652790E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0630674 magnetization
Broyden mixing:
rms(total) = 0.15531E-03 rms(broyden)= 0.15516E-03
rms(prec ) = 0.20704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0289
7.9183 4.8937 2.7973 2.7973 2.0517 1.8814 0.9844 0.9844 1.1940 1.1940
1.1105 1.1105 0.9217 0.9217 0.8509 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.74774800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91111261
PAW double counting = 5925.39782628 -5863.95836047
entropy T*S EENTRO = 0.01478789
eigenvalues EBANDS = -566.78955434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30047004 eV
energy without entropy = -91.31525793 energy(sigma->0) = -91.30539934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.7907294E-05 (-0.1496758E-06)
number of electron 50.0000045 magnetization
augmentation part 2.0630674 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1092.23631480
-Hartree energ DENC = -3059.74684758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91108451
PAW double counting = 5925.37557215 -5863.93607866
entropy T*S EENTRO = 0.01478789
eigenvalues EBANDS = -566.79046224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30047795 eV
energy without entropy = -91.31526584 energy(sigma->0) = -91.30540724
--------------------------------------------------------------------------------------------------------
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 -79.6899 2 -79.6651 3 -79.7247 4 -79.7610 5 -93.1440
6 -93.1049 7 -93.1868 8 -93.1178 9 -39.6897 10 -39.6444
11 -39.7031 12 -39.6547 13 -39.7415 14 -39.7511 15 -40.4165
16 -39.6464 17 -39.6438 18 -40.4373
E-fermi : -5.7345 XC(G=0): -2.5896 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3382 2.00000
2 -23.8035 2.00000
3 -23.7947 2.00000
4 -23.2388 2.00000
5 -14.2900 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
13.680 -16.762 -0.040 -0.021 0.003 0.050 0.027 -0.003
-16.762 20.568 0.051 0.027 -0.003 -0.064 -0.034 0.004
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-0.021 0.027 0.012 -10.251 0.062 -0.016 12.663 -0.083
0.003 -0.003 -0.039 0.062 -10.348 0.052 -0.083 12.792
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-0.003 0.004 0.052 -0.083 12.792 -0.069 0.111 -15.735
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.140 0.071 -0.009 0.056 0.029 -0.004
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0.140 0.129 2.265 -0.028 0.076 0.278 -0.017 0.053
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-0.004 -0.002 0.053 -0.084 0.415 0.015 -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 110.12837 1223.53843 -241.43260 -46.10432 -47.43547 -734.41099
Hartree 813.07487 1677.57512 569.09487 -41.16644 -33.18986 -475.36584
E(xc) -204.66987 -204.11833 -204.86410 0.01237 -0.11023 -0.66984
Local -1502.07598 -3461.04897 -914.77949 89.20105 77.10625 1184.24142
n-local 14.79760 14.57933 15.14782 -0.13909 0.59225 0.76327
augment 7.64307 6.98397 7.89341 -0.03541 0.02716 0.78617
Kinetic 751.00929 733.16144 758.29926 -2.44226 3.11275 24.69174
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5595937 -1.7959518 -3.1077775 -0.6740843 0.1028365 0.0359390
in kB -4.1009229 -2.8774333 -4.9792106 -1.0800026 0.1647623 0.0575807
external PRESSURE = -3.9858556 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
-----------------------------------------------------------------------------------------------
-.338E+02 0.189E+03 0.650E+02 0.348E+02 -.205E+03 -.737E+02 -.104E+01 0.162E+02 0.870E+01 0.853E-04 0.249E-04 0.160E-03
-.127E+03 -.453E+02 0.166E+03 0.131E+03 0.470E+02 -.185E+03 -.347E+01 -.174E+01 0.187E+02 0.217E-03 0.170E-03 -.441E-03
0.748E+02 0.655E+02 -.195E+03 -.709E+02 -.721E+02 0.215E+03 -.392E+01 0.656E+01 -.198E+02 -.131E-03 -.200E-04 0.595E-03
0.921E+02 -.151E+03 0.105E+02 -.104E+03 0.159E+03 -.181E+02 0.122E+02 -.795E+01 0.777E+01 -.316E-04 0.300E-03 0.103E-03
0.117E+03 0.142E+03 -.112E+02 -.120E+03 -.144E+03 0.109E+02 0.272E+01 0.191E+01 0.210E+00 -.640E-03 0.383E-03 0.843E-03
-.169E+03 0.807E+02 0.376E+02 0.172E+03 -.813E+02 -.375E+02 -.332E+01 0.647E+00 -.113E+00 0.491E-03 0.762E-03 -.317E-03
0.106E+03 -.907E+02 -.135E+03 -.108E+03 0.920E+02 0.137E+03 0.196E+01 -.125E+01 -.264E+01 0.177E-03 -.442E-03 0.580E-04
-.759E+02 -.158E+03 0.575E+02 0.778E+02 0.160E+03 -.584E+02 -.170E+01 -.264E+01 0.807E+00 0.184E-04 -.281E-03 -.766E-04
0.109E+02 0.420E+02 -.281E+02 -.109E+02 -.446E+02 0.299E+02 0.770E-01 0.264E+01 -.181E+01 -.444E-04 -.406E-04 0.630E-04
0.458E+02 0.141E+02 0.276E+02 -.482E+02 -.140E+02 -.296E+02 0.244E+01 -.139E+00 0.199E+01 -.651E-04 0.346E-05 0.294E-04
-.306E+02 0.254E+02 0.392E+02 0.319E+02 -.269E+02 -.418E+02 -.126E+01 0.145E+01 0.262E+01 0.451E-04 0.464E-05 -.687E-04
-.454E+02 0.767E+01 -.296E+02 0.475E+02 -.759E+01 0.320E+02 -.202E+01 -.169E+00 -.242E+01 0.576E-04 0.410E-04 0.370E-04
0.511E+02 -.157E+02 -.102E+02 -.543E+02 0.163E+02 0.993E+01 0.315E+01 -.571E+00 0.215E+00 -.485E-05 -.165E-04 0.495E-04
-.619E+01 -.236E+02 -.489E+02 0.746E+01 0.249E+02 0.516E+02 -.122E+01 -.120E+01 -.272E+01 0.106E-04 -.126E-05 0.299E-04
0.344E+00 -.212E+02 0.234E+02 0.211E+01 0.243E+02 -.270E+02 -.243E+01 -.289E+01 0.346E+01 0.169E-04 -.134E-04 0.460E-04
0.178E+01 -.318E+02 0.434E+02 -.255E+01 0.334E+02 -.460E+02 0.701E+00 -.165E+01 0.268E+01 0.256E-04 0.212E-04 -.308E-04
-.388E+02 -.335E+02 -.186E+02 0.410E+02 0.350E+02 0.203E+02 -.215E+01 -.152E+01 -.171E+01 -.270E-04 0.223E-05 -.216E-05
0.242E+02 -.597E+01 -.662E+01 -.268E+02 0.303E+01 0.102E+02 0.246E+01 0.293E+01 -.344E+01 0.515E-04 0.225E-04 0.166E-04
-----------------------------------------------------------------------------------------------
-.315E+01 -.106E+02 -.125E+02 0.142E-13 0.706E-13 -.906E-13 0.314E+01 0.106E+02 0.125E+02 0.253E-03 0.919E-03 0.109E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71057 2.21328 4.89571 -0.010777 -0.053311 0.045337
5.65647 4.59387 4.02930 0.074006 0.018775 -0.067797
3.25810 3.50718 6.78002 0.023637 -0.044319 0.073936
3.72943 5.80038 5.44655 -0.233296 0.021057 0.193457
3.31973 2.20769 5.77092 -0.016718 -0.054332 -0.026361
6.04783 3.05980 4.45389 -0.053622 -0.014364 0.010783
2.99759 5.12913 6.76199 0.091600 0.043425 -0.155354
5.07197 6.03954 4.53724 0.156000 0.035091 -0.120381
3.28479 0.98095 6.61102 0.022275 0.041653 -0.033001
2.16588 2.27494 4.82885 0.026768 -0.039825 -0.009022
6.62583 2.39585 3.26340 0.040493 -0.047024 -0.020020
6.99844 3.13194 5.59547 0.051581 -0.088039 0.053231
1.54241 5.39653 6.65917 -0.061962 0.041704 -0.045278
3.56666 5.68733 8.01343 0.054529 0.026676 0.027761
3.32352 8.58575 4.24913 0.024731 0.186953 -0.104302
4.74081 6.80197 3.30783 -0.070222 -0.018277 0.060994
6.09320 6.75607 5.35614 -0.004227 -0.046578 0.007984
2.96763 8.16298 4.75049 -0.114795 -0.009265 0.108034
-----------------------------------------------------------------------------------
total drift: -0.002445 -0.005289 -0.001687
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3004779473 eV
energy without entropy= -91.3152658350 energy(sigma->0) = -91.30540724
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.219
3 1.238 2.971 0.005 4.214
4 1.234 2.978 0.005 4.217
5 0.672 0.955 0.304 1.932
6 0.673 0.960 0.309 1.942
7 0.673 0.957 0.305 1.935
8 0.673 0.959 0.309 1.941
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.25 26.16
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.362
User time (sec): 157.594
System time (sec): 0.768
Elapsed time (sec): 158.478
Maximum memory used (kb): 894840.
Average memory used (kb): N/A
Minor page faults: 137834
Major page faults: 0
Voluntary context switches: 2115