iterations/neb0_image08_iter184_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 05:04:22
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 0.228 0.493- 5 1.64 6 1.64
2 0.589 0.458 0.412- 8 1.64 6 1.64
3 0.314 0.348 0.680- 5 1.65 7 1.65
4 0.377 0.569 0.539- 7 1.64 8 1.64
5 0.330 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.672- 14 1.48 13 1.48 4 1.64 3 1.65
8 0.512 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.659- 5 1.48
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.48
14 0.363 0.568 0.795- 7 1.48
15 0.315 0.897 0.468- 18 0.75
16 0.470 0.663 0.324- 8 1.48
17 0.605 0.684 0.528- 8 1.49
18 0.272 0.837 0.453- 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)
0.470967940 0.227845340 0.493220580
0.589080250 0.458005380 0.412146040
0.313976630 0.347974720 0.679715900
0.377145350 0.568802550 0.538826130
0.330009090 0.220562550 0.576682580
0.611915400 0.299692510 0.449977130
0.300638750 0.512052680 0.672151500
0.512474260 0.598023980 0.449992850
0.330854660 0.097393180 0.659059350
0.218307460 0.221623990 0.478256340
0.663328150 0.230944130 0.328953320
0.708048040 0.290988620 0.563396670
0.157386760 0.549540930 0.661725330
0.363196350 0.567843170 0.794598780
0.315277270 0.896652240 0.467811380
0.470146570 0.663392710 0.323876560
0.605254070 0.684332940 0.527687700
0.272079270 0.836846250 0.452979670
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)
0.47096794 0.22784534 0.49322058
0.58908025 0.45800538 0.41214604
0.31397663 0.34797472 0.67971590
0.37714535 0.56880255 0.53882613
0.33000909 0.22056255 0.57668258
0.61191540 0.29969251 0.44997713
0.30063875 0.51205268 0.67215150
0.51247426 0.59802398 0.44999285
0.33085466 0.09739318 0.65905935
0.21830746 0.22162399 0.47825634
0.66332815 0.23094413 0.32895332
0.70804804 0.29098862 0.56339667
0.15738676 0.54954093 0.66172533
0.36319635 0.56784317 0.79459878
0.31527727 0.89665224 0.46781138
0.47014657 0.66339271 0.32387656
0.60525407 0.68433294 0.52768770
0.27207927 0.83684625 0.45297967
position of ions in cartesian coordinates (Angst):
4.70967940 2.27845340 4.93220580
5.89080250 4.58005380 4.12146040
3.13976630 3.47974720 6.79715900
3.77145350 5.68802550 5.38826130
3.30009090 2.20562550 5.76682580
6.11915400 2.99692510 4.49977130
3.00638750 5.12052680 6.72151500
5.12474260 5.98023980 4.49992850
3.30854660 0.97393180 6.59059350
2.18307460 2.21623990 4.78256340
6.63328150 2.30944130 3.28953320
7.08048040 2.90988620 5.63396670
1.57386760 5.49540930 6.61725330
3.63196350 5.67843170 7.94598780
3.15277270 8.96652240 4.67811380
4.70146570 6.63392710 3.23876560
6.05254070 6.84332940 5.27687700
2.72079270 8.36846250 4.52979670
--------------------------------------------------------------------------------------------------------
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 1349
Maximum index for augmentation-charges 4053 (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) : 0.3743218E+03 (-0.1428351E+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 = 1073.71876371
-Hartree energ DENC = -2864.47675983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09243403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00858148
eigenvalues EBANDS = -267.74599296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.32184442 eV
energy without entropy = 374.31326294 energy(sigma->0) = 374.31898393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3707280E+03 (-0.3585134E+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 = 1073.71876371
-Hartree energ DENC = -2864.47675983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09243403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164315
eigenvalues EBANDS = -638.46703386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.59386518 eV
energy without entropy = 3.59222204 energy(sigma->0) = 3.59331747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002652E+03 (-0.9996011E+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 = 1073.71876371
-Hartree energ DENC = -2864.47675983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09243403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01435220
eigenvalues EBANDS = -738.74490317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.67129507 eV
energy without entropy = -96.68564727 energy(sigma->0) = -96.67607914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4596594E+01 (-0.4584452E+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 = 1073.71876371
-Hartree energ DENC = -2864.47675983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09243403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773184
eigenvalues EBANDS = -743.34487728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26788954 eV
energy without entropy = -101.28562138 energy(sigma->0) = -101.27380016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9074509E-01 (-0.9069006E-01)
number of electron 50.0000122 magnetization
augmentation part 2.7029871 magnetization
Broyden mixing:
rms(total) = 0.22757E+01 rms(broyden)= 0.22748E+01
rms(prec ) = 0.27786E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -2864.47675983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09243403
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01740728
eigenvalues EBANDS = -743.43529780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35863463 eV
energy without entropy = -101.37604190 energy(sigma->0) = -101.36443705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8693632E+01 (-0.3091707E+01)
number of electron 50.0000104 magnetization
augmentation part 2.1352260 magnetization
Broyden mixing:
rms(total) = 0.11913E+01 rms(broyden)= 0.11909E+01
rms(prec ) = 0.13238E+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 = 1073.71876371
-Hartree energ DENC = -2966.53486488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.94232212
PAW double counting = 3164.41382517 -3102.81259583
entropy T*S EENTRO = 0.02042825
eigenvalues EBANDS = -638.04803281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66500308 eV
energy without entropy = -92.68543133 energy(sigma->0) = -92.67181250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8749365E+00 (-0.1730284E+00)
number of electron 50.0000103 magnetization
augmentation part 2.0487649 magnetization
Broyden mixing:
rms(total) = 0.47960E+00 rms(broyden)= 0.47954E+00
rms(prec ) = 0.58300E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
1.1164 1.4440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -2993.19514514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14453245
PAW double counting = 4894.36412719 -4832.89439767
entropy T*S EENTRO = 0.01731449
eigenvalues EBANDS = -612.58041280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.79006657 eV
energy without entropy = -91.80738106 energy(sigma->0) = -91.79583807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3756130E+00 (-0.5470675E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0676324 magnetization
Broyden mixing:
rms(total) = 0.16140E+00 rms(broyden)= 0.16138E+00
rms(prec ) = 0.21983E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1921 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3008.80911386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45243639
PAW double counting = 5671.67763517 -5610.22120220
entropy T*S EENTRO = 0.01505273
eigenvalues EBANDS = -597.88317671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41445359 eV
energy without entropy = -91.42950632 energy(sigma->0) = -91.41947117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7979927E-01 (-0.1305588E-01)
number of electron 50.0000104 magnetization
augmentation part 2.0700976 magnetization
Broyden mixing:
rms(total) = 0.42007E-01 rms(broyden)= 0.41986E-01
rms(prec ) = 0.84336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5751
2.4312 1.0997 1.0997 1.6698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3024.40727715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44925622
PAW double counting = 5971.25207212 -5909.84907709
entropy T*S EENTRO = 0.01494542
eigenvalues EBANDS = -583.14848874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33465432 eV
energy without entropy = -91.34959974 energy(sigma->0) = -91.33963612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8083257E-02 (-0.4374062E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0595089 magnetization
Broyden mixing:
rms(total) = 0.29982E-01 rms(broyden)= 0.29970E-01
rms(prec ) = 0.52449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
2.5029 2.5029 0.9531 1.1668 1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3034.20023486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83758822
PAW double counting = 5986.15365269 -5924.76610719
entropy T*S EENTRO = 0.01542179
eigenvalues EBANDS = -573.72080661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32657106 eV
energy without entropy = -91.34199286 energy(sigma->0) = -91.33171166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4743795E-02 (-0.1288274E-02)
number of electron 50.0000103 magnetization
augmentation part 2.0666128 magnetization
Broyden mixing:
rms(total) = 0.14357E-01 rms(broyden)= 0.14349E-01
rms(prec ) = 0.29221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6647
2.8057 1.9550 1.9550 0.9495 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3035.46523355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74534529
PAW double counting = 5903.85054755 -5842.41608815
entropy T*S EENTRO = 0.01538246
eigenvalues EBANDS = -572.41518336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33131485 eV
energy without entropy = -91.34669732 energy(sigma->0) = -91.33644234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3017617E-02 (-0.2748110E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0666656 magnetization
Broyden mixing:
rms(total) = 0.10088E-01 rms(broyden)= 0.10087E-01
rms(prec ) = 0.18401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7742
3.5616 2.4576 2.1565 1.1575 1.1575 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3038.38600000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84929851
PAW double counting = 5926.22749974 -5864.79174017
entropy T*S EENTRO = 0.01537367
eigenvalues EBANDS = -569.60267913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33433247 eV
energy without entropy = -91.34970615 energy(sigma->0) = -91.33945703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3341571E-02 (-0.1453886E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0645874 magnetization
Broyden mixing:
rms(total) = 0.45115E-02 rms(broyden)= 0.45087E-02
rms(prec ) = 0.89957E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8107
3.9062 2.3270 2.3270 1.4549 0.9438 1.1430 1.1917 1.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.00179116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86555709
PAW double counting = 5924.11290972 -5862.67709533
entropy T*S EENTRO = 0.01543668
eigenvalues EBANDS = -568.00660594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33767404 eV
energy without entropy = -91.35311072 energy(sigma->0) = -91.34281960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 743
total energy-change (2. order) :-0.3706813E-02 (-0.1077131E-03)
number of electron 50.0000103 magnetization
augmentation part 2.0652622 magnetization
Broyden mixing:
rms(total) = 0.45853E-02 rms(broyden)= 0.45827E-02
rms(prec ) = 0.68005E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
5.2291 2.6113 2.3144 1.5133 1.1023 1.1023 0.9106 1.0041 1.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.44795736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85882470
PAW double counting = 5926.34187086 -5864.90594268
entropy T*S EENTRO = 0.01547613
eigenvalues EBANDS = -567.55756740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34138086 eV
energy without entropy = -91.35685698 energy(sigma->0) = -91.34653956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.7109017E-03 (-0.2433654E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0642505 magnetization
Broyden mixing:
rms(total) = 0.34940E-02 rms(broyden)= 0.34931E-02
rms(prec ) = 0.50763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
5.7130 2.7243 2.1392 1.9338 1.1382 1.1382 0.9408 0.9408 0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.69018022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86823269
PAW double counting = 5930.21791693 -5868.78458860
entropy T*S EENTRO = 0.01547577
eigenvalues EBANDS = -567.32286323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34209176 eV
energy without entropy = -91.35756753 energy(sigma->0) = -91.34725035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.9220358E-03 (-0.2281081E-04)
number of electron 50.0000103 magnetization
augmentation part 2.0645130 magnetization
Broyden mixing:
rms(total) = 0.12605E-02 rms(broyden)= 0.12581E-02
rms(prec ) = 0.24214E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
6.7528 3.0944 2.5338 1.9569 1.1629 1.1629 1.1591 0.9755 0.9503 0.9644
0.9644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.64454295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86099949
PAW double counting = 5926.63756353 -5865.20274471
entropy T*S EENTRO = 0.01545552
eigenvalues EBANDS = -567.36365957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34301379 eV
energy without entropy = -91.35846931 energy(sigma->0) = -91.34816563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8774018E-03 (-0.9180761E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0647526 magnetization
Broyden mixing:
rms(total) = 0.13186E-02 rms(broyden)= 0.13183E-02
rms(prec ) = 0.17886E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9931
6.9911 3.4436 2.5197 2.1333 1.7834 1.1499 1.1499 0.9596 0.9596 0.9144
0.9561 0.9561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.62944338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85894241
PAW double counting = 5926.81169351 -5865.37635090
entropy T*S EENTRO = 0.01544620
eigenvalues EBANDS = -567.37809392
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34389119 eV
energy without entropy = -91.35933739 energy(sigma->0) = -91.34903993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2995932E-03 (-0.3259052E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0649043 magnetization
Broyden mixing:
rms(total) = 0.98406E-03 rms(broyden)= 0.98386E-03
rms(prec ) = 0.12561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0656
7.3261 4.1731 2.5967 2.5585 1.7893 0.9882 0.9882 1.1791 1.1791 1.1069
1.1069 0.9304 0.9304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.56960655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85565026
PAW double counting = 5925.02727495 -5863.59124637
entropy T*S EENTRO = 0.01544963
eigenvalues EBANDS = -567.43562761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34419079 eV
energy without entropy = -91.35964042 energy(sigma->0) = -91.34934067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.1109699E-03 (-0.2902675E-05)
number of electron 50.0000103 magnetization
augmentation part 2.0646345 magnetization
Broyden mixing:
rms(total) = 0.50178E-03 rms(broyden)= 0.50090E-03
rms(prec ) = 0.65538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0339
7.5857 4.4488 2.6757 2.4728 1.7849 0.9948 0.9948 1.3903 1.1797 1.1797
1.0455 0.9653 0.8781 0.8781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.58925944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85690641
PAW double counting = 5925.94786318 -5864.51257916
entropy T*S EENTRO = 0.01545747
eigenvalues EBANDS = -567.41660512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34430176 eV
energy without entropy = -91.35975923 energy(sigma->0) = -91.34945425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2044196E-04 (-0.3738323E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0646230 magnetization
Broyden mixing:
rms(total) = 0.37792E-03 rms(broyden)= 0.37789E-03
rms(prec ) = 0.48177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0114
7.7591 4.5978 2.6691 2.5693 1.8996 1.0332 1.0332 1.4544 1.1468 1.1468
1.0466 1.0466 0.9340 0.9340 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.59337196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85723745
PAW double counting = 5926.20874685 -5864.77343783
entropy T*S EENTRO = 0.01545450
eigenvalues EBANDS = -567.41286612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34432220 eV
energy without entropy = -91.35977670 energy(sigma->0) = -91.34947370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1423916E-04 (-0.3133474E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0646237 magnetization
Broyden mixing:
rms(total) = 0.13115E-03 rms(broyden)= 0.13081E-03
rms(prec ) = 0.17534E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0170
7.8928 4.7586 2.8644 2.4862 1.9502 1.0258 1.0258 1.4584 1.3636 1.3636
1.1813 1.1813 0.9054 0.9054 0.9546 0.9546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.59297197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85735108
PAW double counting = 5926.23034729 -5864.79504386
entropy T*S EENTRO = 0.01545293
eigenvalues EBANDS = -567.41338681
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34433644 eV
energy without entropy = -91.35978937 energy(sigma->0) = -91.34948742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.7917241E-05 (-0.1290771E-06)
number of electron 50.0000103 magnetization
augmentation part 2.0646237 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1073.71876371
-Hartree energ DENC = -3040.59028352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85720478
PAW double counting = 5926.09127927 -5864.65596630
entropy T*S EENTRO = 0.01545248
eigenvalues EBANDS = -567.41594596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34434436 eV
energy without entropy = -91.35979683 energy(sigma->0) = -91.34949518
--------------------------------------------------------------------------------------------------------
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 -79.7291 2 -79.7202 3 -79.6989 4 -79.7767 5 -93.1358
6 -93.1518 7 -93.1548 8 -93.1612 9 -39.7007 10 -39.6576
11 -39.6826 12 -39.6447 13 -39.7031 14 -39.7131 15 -40.4405
16 -39.6819 17 -39.6882 18 -40.4433
E-fermi : -5.7174 XC(G=0): -2.6018 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3424 2.00000
2 -23.8145 2.00000
3 -23.8042 2.00000
4 -23.2619 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 232.16673 1164.69858 -323.14859 -19.51894 -44.52314 -731.60832
Hartree 905.31769 1628.97938 506.29201 -23.85402 -33.66574 -475.43637
E(xc) -204.53773 -204.07290 -204.92670 0.10869 -0.00604 -0.61339
Local -1713.35567 -3352.64411 -774.15698 47.49043 78.05448 1183.59729
n-local 14.59841 14.31867 15.38387 -0.72728 0.10671 0.84335
augment 7.57760 7.03350 7.98376 -0.02211 0.00889 0.76771
Kinetic 747.74902 731.76944 762.26273 -3.58840 0.06227 22.42627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9509036 -2.3843892 -2.7768466 -0.1116175 0.0374422 -0.0234566
in kB -4.7278708 -3.8202143 -4.4490007 -0.1788310 0.0599891 -0.0375817
external PRESSURE = -4.3323619 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
-----------------------------------------------------------------------------------------------
-.296E+02 0.177E+03 0.633E+02 0.296E+02 -.189E+03 -.714E+02 0.458E-01 0.128E+02 0.805E+01 0.501E-04 -.240E-03 0.632E-04
-.157E+03 -.516E+02 0.141E+03 0.168E+03 0.548E+02 -.156E+03 -.105E+02 -.329E+01 0.151E+02 0.814E-04 0.133E-03 -.198E-03
0.940E+02 0.643E+02 -.195E+03 -.944E+02 -.714E+02 0.217E+03 0.351E+00 0.715E+01 -.214E+02 -.101E-03 -.231E-04 0.358E-03
0.885E+02 -.147E+03 0.244E+02 -.100E+03 0.153E+03 -.336E+02 0.116E+02 -.568E+01 0.914E+01 -.251E-04 0.233E-03 0.107E-03
0.113E+03 0.142E+03 -.694E+01 -.116E+03 -.144E+03 0.673E+01 0.257E+01 0.233E+01 0.207E+00 -.257E-03 0.298E-04 0.352E-03
-.163E+03 0.890E+02 0.366E+02 0.166E+03 -.905E+02 -.366E+02 -.324E+01 0.158E+01 -.805E-01 0.202E-03 0.252E-03 -.121E-03
0.102E+03 -.979E+02 -.132E+03 -.103E+03 0.997E+02 0.134E+03 0.148E+01 -.188E+01 -.222E+01 0.910E-04 -.506E-04 0.545E-04
-.643E+02 -.159E+03 0.646E+02 0.656E+02 0.162E+03 -.656E+02 -.138E+01 -.321E+01 0.991E+00 -.649E-04 -.657E-04 0.213E-04
0.939E+01 0.425E+02 -.281E+02 -.939E+01 -.452E+02 0.299E+02 -.213E-01 0.268E+01 -.180E+01 -.190E-04 -.436E-04 0.388E-04
0.443E+02 0.149E+02 0.292E+02 -.467E+02 -.149E+02 -.313E+02 0.237E+01 -.156E-01 0.210E+01 -.241E-04 -.935E-05 0.201E-04
-.283E+02 0.267E+02 0.396E+02 0.295E+02 -.282E+02 -.423E+02 -.111E+01 0.149E+01 0.263E+01 0.145E-04 -.183E-04 -.495E-04
-.437E+02 0.120E+02 -.295E+02 0.458E+02 -.122E+02 0.319E+02 -.204E+01 0.186E+00 -.240E+01 0.269E-04 0.176E-04 0.345E-04
0.498E+02 -.191E+02 -.976E+01 -.529E+02 0.199E+02 0.951E+01 0.309E+01 -.808E+00 0.220E+00 0.398E-05 -.826E-06 0.512E-04
-.806E+01 -.244E+02 -.485E+02 0.944E+01 0.256E+02 0.512E+02 -.135E+01 -.120E+01 -.265E+01 0.720E-05 0.218E-04 0.292E-04
-.219E+01 -.170E+02 0.255E+01 0.503E+01 0.210E+02 -.157E+01 -.288E+01 -.398E+01 -.986E+00 0.282E-04 -.199E-04 0.228E-04
0.545E+01 -.301E+02 0.448E+02 -.638E+01 0.315E+02 -.476E+02 0.924E+00 -.143E+01 0.275E+01 0.140E-04 0.277E-04 -.229E-04
-.352E+02 -.370E+02 -.168E+02 0.372E+02 0.388E+02 0.185E+02 -.199E+01 -.185E+01 -.165E+01 -.425E-04 0.146E-04 0.412E-05
0.246E+02 0.576E+01 0.117E+02 -.275E+02 -.972E+01 -.127E+02 0.289E+01 0.400E+01 0.992E+00 0.660E-04 0.251E-04 0.319E-04
-----------------------------------------------------------------------------------------------
-.806E+00 -.886E+01 -.898E+01 0.604E-13 0.888E-13 0.355E-14 0.832E+00 0.889E+01 0.898E+01 0.517E-04 0.283E-03 0.797E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70968 2.27845 4.93221 0.028984 -0.008160 -0.025270
5.89080 4.58005 4.12146 -0.012077 -0.055901 0.006331
3.13977 3.47975 6.79716 0.021408 0.059653 -0.021678
3.77145 5.68803 5.38826 0.073591 0.074982 -0.103897
3.30009 2.20563 5.76683 -0.003745 -0.026447 -0.000449
6.11915 2.99693 4.49977 0.015767 0.003484 -0.011262
3.00639 5.12053 6.72151 -0.023685 -0.051042 0.066432
5.12474 5.98024 4.49993 -0.072623 0.023766 0.018291
3.30855 0.97393 6.59059 -0.014292 -0.049046 0.032021
2.18307 2.21624 4.78256 -0.009786 -0.015035 -0.009022
6.63328 2.30944 3.28953 -0.007448 -0.004656 -0.011510
7.08048 2.90989 5.63397 0.001670 -0.007825 0.018527
1.57387 5.49541 6.61725 -0.039764 0.013405 -0.026211
3.63196 5.67843 7.94599 0.034378 0.012831 0.056489
3.15277 8.96652 4.67811 -0.035617 -0.025595 -0.010844
4.70147 6.63393 3.23877 -0.010611 -0.004826 -0.040360
6.05254 6.84333 5.27688 0.031054 0.015656 0.055674
2.72079 8.36846 4.52980 0.022794 0.044756 0.006735
-----------------------------------------------------------------------------------
total drift: 0.026186 0.023860 -0.001594
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3443443565 eV
energy without entropy= -91.3597968332 energy(sigma->0) = -91.34949518
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.004 4.219
2 1.236 2.976 0.005 4.216
3 1.239 2.966 0.005 4.211
4 1.234 2.980 0.005 4.218
5 0.673 0.958 0.307 1.938
6 0.671 0.956 0.308 1.935
7 0.674 0.960 0.307 1.940
8 0.672 0.957 0.308 1.936
9 0.153 0.001 0.000 0.154
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 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
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): 159.713
User time (sec): 158.953
System time (sec): 0.760
Elapsed time (sec): 159.863
Maximum memory used (kb): 888500.
Average memory used (kb): N/A
Minor page faults: 127453
Major page faults: 0
Voluntary context switches: 2328