iterations/neb0_image03_iter48_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 2024.09.29 22:42:45
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 0.468 0.231 0.480- 5 1.64 6 1.64
2 0.531 0.475 0.386- 6 1.64 8 1.66
3 0.333 0.374 0.662- 5 1.63 7 1.64
4 0.315 0.622 0.583- 18 0.95 7 1.66
5 0.331 0.239 0.568- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.591 0.331 0.435- 11 1.49 12 1.50 2 1.64 1 1.64
7 0.273 0.519 0.708- 14 1.48 13 1.48 3 1.64 4 1.66
8 0.526 0.641 0.390- 15 1.48 17 1.50 16 1.51 2 1.66
9 0.328 0.121 0.658- 5 1.48
10 0.214 0.240 0.476- 5 1.49
11 0.660 0.262 0.322- 6 1.49
12 0.686 0.348 0.549- 6 1.50
13 0.125 0.515 0.720- 7 1.48
14 0.339 0.560 0.834- 7 1.48
15 0.389 0.694 0.378- 8 1.48
16 0.602 0.693 0.271- 8 1.51
17 0.587 0.689 0.519- 8 1.50
18 0.312 0.717 0.591- 4 0.95
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)
0.468268020 0.230928320 0.479861700
0.531263900 0.475357150 0.386070190
0.332841560 0.373715050 0.661526370
0.314878320 0.621914800 0.583414140
0.330510880 0.239468820 0.568462770
0.590924410 0.330767670 0.434914170
0.272895050 0.519469650 0.707675630
0.526435160 0.640797920 0.390170200
0.328365810 0.121368020 0.658187570
0.213591000 0.240343490 0.476486110
0.659916140 0.262466420 0.322420370
0.685830790 0.347992020 0.549481020
0.125014490 0.514967880 0.719651890
0.339262040 0.559676730 0.833651150
0.389287710 0.694222670 0.377847130
0.601865590 0.692961450 0.270838740
0.586606170 0.689323170 0.519231740
0.312329060 0.716776740 0.591167090
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)
0.46826802 0.23092832 0.47986170
0.53126390 0.47535715 0.38607019
0.33284156 0.37371505 0.66152637
0.31487832 0.62191480 0.58341414
0.33051088 0.23946882 0.56846277
0.59092441 0.33076767 0.43491417
0.27289505 0.51946965 0.70767563
0.52643516 0.64079792 0.39017020
0.32836581 0.12136802 0.65818757
0.21359100 0.24034349 0.47648611
0.65991614 0.26246642 0.32242037
0.68583079 0.34799202 0.54948102
0.12501449 0.51496788 0.71965189
0.33926204 0.55967673 0.83365115
0.38928771 0.69422267 0.37784713
0.60186559 0.69296145 0.27083874
0.58660617 0.68932317 0.51923174
0.31232906 0.71677674 0.59116709
position of ions in cartesian coordinates (Angst):
4.68268020 2.30928320 4.79861700
5.31263900 4.75357150 3.86070190
3.32841560 3.73715050 6.61526370
3.14878320 6.21914800 5.83414140
3.30510880 2.39468820 5.68462770
5.90924410 3.30767670 4.34914170
2.72895050 5.19469650 7.07675630
5.26435160 6.40797920 3.90170200
3.28365810 1.21368020 6.58187570
2.13591000 2.40343490 4.76486110
6.59916140 2.62466420 3.22420370
6.85830790 3.47992020 5.49481020
1.25014490 5.14967880 7.19651890
3.39262040 5.59676730 8.33651150
3.89287710 6.94222670 3.77847130
6.01865590 6.92961450 2.70838740
5.86606170 6.89323170 5.19231740
3.12329060 7.16776740 5.91167090
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4056 (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 : 632
total energy-change (2. order) : 0.3683000E+03 (-0.1432356E+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 = 991.07882489
-Hartree energ DENC = -2784.06164280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07789998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00626669
eigenvalues EBANDS = -271.51367633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.29995704 eV
energy without entropy = 368.30622373 energy(sigma->0) = 368.30204593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3642155E+03 (-0.3510146E+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 = 991.07882489
-Hartree energ DENC = -2784.06164280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07789998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144986
eigenvalues EBANDS = -635.73688916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.08446076 eV
energy without entropy = 4.08301090 energy(sigma->0) = 4.08397747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9932577E+02 (-0.9898881E+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 = 991.07882489
-Hartree energ DENC = -2784.06164280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07789998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01994779
eigenvalues EBANDS = -735.08116117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.24131333 eV
energy without entropy = -95.26126112 energy(sigma->0) = -95.24796259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4807390E+01 (-0.4797065E+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 = 991.07882489
-Hartree energ DENC = -2784.06164280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07789998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02982427
eigenvalues EBANDS = -739.89842805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04870373 eV
energy without entropy = -100.07852800 energy(sigma->0) = -100.05864515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9408225E-01 (-0.9404270E-01)
number of electron 50.0000034 magnetization
augmentation part 2.6772658 magnetization
Broyden mixing:
rms(total) = 0.22234E+01 rms(broyden)= 0.22222E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2784.06164280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07789998
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02907745
eigenvalues EBANDS = -739.99176349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14278598 eV
energy without entropy = -100.17186344 energy(sigma->0) = -100.15247847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8616138E+01 (-0.3064062E+01)
number of electron 50.0000030 magnetization
augmentation part 2.1191783 magnetization
Broyden mixing:
rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01
rms(prec ) = 0.13012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
1.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2887.37278540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.77552081
PAW double counting = 3102.59544766 -3041.01492070
entropy T*S EENTRO = 0.02816329
eigenvalues EBANDS = -633.25204987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52664813 eV
energy without entropy = -91.55481142 energy(sigma->0) = -91.53603589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8460171E+00 (-0.1862347E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0291071 magnetization
Broyden mixing:
rms(total) = 0.48214E+00 rms(broyden)= 0.48207E+00
rms(prec ) = 0.59200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
1.1465 1.3906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2914.65029233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.89883274
PAW double counting = 4731.86208374 -4670.40714489
entropy T*S EENTRO = 0.02762356
eigenvalues EBANDS = -607.12570995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68063106 eV
energy without entropy = -90.70825461 energy(sigma->0) = -90.68983891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4035926E+00 (-0.5625135E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0519790 magnetization
Broyden mixing:
rms(total) = 0.16555E+00 rms(broyden)= 0.16554E+00
rms(prec ) = 0.23163E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1942 1.1059 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2930.11340399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13758596
PAW double counting = 5443.36083596 -5381.90948750
entropy T*S EENTRO = 0.02666343
eigenvalues EBANDS = -592.49320836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27703842 eV
energy without entropy = -90.30370185 energy(sigma->0) = -90.28592623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9658139E-01 (-0.1391803E-01)
number of electron 50.0000030 magnetization
augmentation part 2.0552603 magnetization
Broyden mixing:
rms(total) = 0.43345E-01 rms(broyden)= 0.43320E-01
rms(prec ) = 0.91048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5241
2.3806 1.1102 1.1102 1.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2946.58367983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16639347
PAW double counting = 5740.14925030 -5678.75215485
entropy T*S EENTRO = 0.02673272
eigenvalues EBANDS = -576.90097493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18045703 eV
energy without entropy = -90.20718976 energy(sigma->0) = -90.18936794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8551478E-02 (-0.5039666E-02)
number of electron 50.0000030 magnetization
augmentation part 2.0439445 magnetization
Broyden mixing:
rms(total) = 0.33645E-01 rms(broyden)= 0.33629E-01
rms(prec ) = 0.58199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
2.3240 2.3240 0.9207 1.1321 1.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2956.11749970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55435726
PAW double counting = 5774.30571908 -5712.92231962
entropy T*S EENTRO = 0.02622719
eigenvalues EBANDS = -567.73236584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17190555 eV
energy without entropy = -90.19813274 energy(sigma->0) = -90.18064795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3656552E-02 (-0.8905739E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0479736 magnetization
Broyden mixing:
rms(total) = 0.12513E-01 rms(broyden)= 0.12509E-01
rms(prec ) = 0.32563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5670
2.6719 2.1646 0.9844 1.1980 1.1916 1.1916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2957.32029756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49275902
PAW double counting = 5714.25108841 -5652.82807387
entropy T*S EENTRO = 0.02657606
eigenvalues EBANDS = -566.51159025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17556211 eV
energy without entropy = -90.20213817 energy(sigma->0) = -90.18442079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2958100E-02 (-0.5818579E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0508560 magnetization
Broyden mixing:
rms(total) = 0.13483E-01 rms(broyden)= 0.13477E-01
rms(prec ) = 0.24276E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
2.7559 2.6394 0.9682 1.1762 1.1762 1.0602 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2959.92037517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56590757
PAW double counting = 5714.53764509 -5653.10306203
entropy T*S EENTRO = 0.02696906
eigenvalues EBANDS = -563.99958080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17852020 eV
energy without entropy = -90.20548926 energy(sigma->0) = -90.18750989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2864609E-02 (-0.1540718E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0491337 magnetization
Broyden mixing:
rms(total) = 0.75881E-02 rms(broyden)= 0.75860E-02
rms(prec ) = 0.15357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
3.7695 2.4393 2.2047 0.9292 1.0857 1.0857 1.0466 1.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2960.91091285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56271781
PAW double counting = 5703.84650998 -5642.40948881
entropy T*S EENTRO = 0.02627370
eigenvalues EBANDS = -563.01046073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18138481 eV
energy without entropy = -90.20765851 energy(sigma->0) = -90.19014271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3645295E-02 (-0.1242938E-03)
number of electron 50.0000030 magnetization
augmentation part 2.0479770 magnetization
Broyden mixing:
rms(total) = 0.55046E-02 rms(broyden)= 0.55025E-02
rms(prec ) = 0.90712E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
4.2896 2.4334 2.4334 1.1487 1.1487 0.9502 0.9502 1.0137 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2962.48365798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60351024
PAW double counting = 5717.04934547 -5655.61239313
entropy T*S EENTRO = 0.02568666
eigenvalues EBANDS = -561.48149746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18503011 eV
energy without entropy = -90.21071676 energy(sigma->0) = -90.19359233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2408242E-02 (-0.3164276E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0475964 magnetization
Broyden mixing:
rms(total) = 0.39343E-02 rms(broyden)= 0.39336E-02
rms(prec ) = 0.62639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7603
5.1888 2.6741 2.1906 1.0609 1.0609 1.3146 1.1385 1.1385 0.9722 0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2962.78986011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60458637
PAW double counting = 5715.80259772 -5654.36734047
entropy T*S EENTRO = 0.02543834
eigenvalues EBANDS = -561.17683628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18743835 eV
energy without entropy = -90.21287669 energy(sigma->0) = -90.19591780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1418076E-02 (-0.3407811E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0488296 magnetization
Broyden mixing:
rms(total) = 0.19288E-02 rms(broyden)= 0.19259E-02
rms(prec ) = 0.34821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8940
6.2551 2.9653 2.5352 1.8026 1.0500 1.0500 1.1077 1.1077 0.8991 1.0305
1.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2962.69855155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58964668
PAW double counting = 5710.49322568 -5649.05539185
entropy T*S EENTRO = 0.02535639
eigenvalues EBANDS = -561.25711784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18885643 eV
energy without entropy = -90.21421281 energy(sigma->0) = -90.19730856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 594
total energy-change (2. order) :-0.1128553E-02 (-0.1010861E-04)
number of electron 50.0000030 magnetization
augmentation part 2.0486698 magnetization
Broyden mixing:
rms(total) = 0.17491E-02 rms(broyden)= 0.17483E-02
rms(prec ) = 0.23857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9447
6.7368 3.2573 2.4038 2.3404 1.0963 1.0963 1.2059 1.2059 1.0978 1.0978
0.9078 0.8897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2962.83478885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59302476
PAW double counting = 5713.84252874 -5652.40642891
entropy T*S EENTRO = 0.02497155
eigenvalues EBANDS = -561.12326836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18998498 eV
energy without entropy = -90.21495653 energy(sigma->0) = -90.19830883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4041020E-03 (-0.9882142E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0486742 magnetization
Broyden mixing:
rms(total) = 0.80827E-03 rms(broyden)= 0.80620E-03
rms(prec ) = 0.12321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9714
7.0336 3.9880 2.6034 2.1347 1.6953 1.0652 1.0652 1.1115 1.1115 0.9478
0.8961 0.9878 0.9878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2962.75816778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58801973
PAW double counting = 5713.39555197 -5651.95872246
entropy T*S EENTRO = 0.02459889
eigenvalues EBANDS = -561.19564552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19038908 eV
energy without entropy = -90.21498797 energy(sigma->0) = -90.19858871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1001191E-03 (-0.1199671E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0485748 magnetization
Broyden mixing:
rms(total) = 0.60048E-03 rms(broyden)= 0.60001E-03
rms(prec ) = 0.94775E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9712
7.2624 4.1481 2.6898 2.0806 2.0806 1.1241 1.1241 1.1371 1.1371 1.0894
1.0894 0.9808 0.8264 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2962.76436844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58904290
PAW double counting = 5714.45987708 -5653.02333648
entropy T*S EENTRO = 0.02449586
eigenvalues EBANDS = -561.19017620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19048920 eV
energy without entropy = -90.21498506 energy(sigma->0) = -90.19865449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 487
total energy-change (2. order) :-0.7115781E-04 (-0.1758551E-05)
number of electron 50.0000030 magnetization
augmentation part 2.0484738 magnetization
Broyden mixing:
rms(total) = 0.59816E-03 rms(broyden)= 0.59750E-03
rms(prec ) = 0.87607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9827
7.6311 4.6216 2.6234 2.3108 2.3108 1.0958 1.0958 1.1578 1.1578 1.1122
0.8953 0.9950 0.9950 0.8693 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2962.75699757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58924705
PAW double counting = 5714.56478666 -5653.12820198
entropy T*S EENTRO = 0.02438295
eigenvalues EBANDS = -561.19775355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19056036 eV
energy without entropy = -90.21494331 energy(sigma->0) = -90.19868801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2558934E-04 (-0.7167458E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0485732 magnetization
Broyden mixing:
rms(total) = 0.60523E-03 rms(broyden)= 0.60476E-03
rms(prec ) = 0.85414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0494
7.9713 5.3568 2.9934 2.5630 2.3598 1.5231 1.0357 1.0357 1.0523 1.0523
1.1100 1.1100 0.9689 0.9689 0.8450 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2962.73180283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58794068
PAW double counting = 5713.94742686 -5652.51052674
entropy T*S EENTRO = 0.02425433
eigenvalues EBANDS = -561.22185435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19058595 eV
energy without entropy = -90.21484028 energy(sigma->0) = -90.19867073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.6266721E-05 (-0.6640242E-06)
number of electron 50.0000030 magnetization
augmentation part 2.0485732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.07882489
-Hartree energ DENC = -2962.73189275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58799854
PAW double counting = 5713.84762697 -5652.41073895
entropy T*S EENTRO = 0.02407756
eigenvalues EBANDS = -561.22163966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19059221 eV
energy without entropy = -90.21466978 energy(sigma->0) = -90.19861807
--------------------------------------------------------------------------------------------------------
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 -79.6250 2 -79.5180 3 -79.7688 4 -79.6947 5 -93.1179
6 -93.0240 7 -93.1276 8 -92.4775 9 -39.6991 10 -39.7018
11 -39.5679 12 -39.5541 13 -39.7334 14 -39.7580 15 -39.3269
16 -39.2336 17 -39.4297 18 -44.3106
E-fermi : -5.6783 XC(G=0): -2.6253 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3467 2.00000
2 -24.0088 2.00000
3 -23.6272 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.745 20.546 0.064 0.027 -0.010 -0.081 -0.034 0.013
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-0.021 0.027 0.013 -10.240 0.060 -0.017 12.648 -0.081
0.008 -0.010 -0.038 0.060 -10.326 0.050 -0.081 12.762
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total augmentation occupancy for first ion, spin component: 1
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0.177 0.165 2.283 -0.025 0.073 0.291 -0.017 0.052
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-0.011 -0.005 0.052 -0.084 0.402 0.015 -0.023 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -73.42816 1193.27403 -128.76915 -73.38936 -52.75334 -653.85668
Hartree 713.58079 1556.60692 692.54976 -53.61739 -38.91996 -469.20335
E(xc) -204.60664 -203.36717 -204.55060 -0.01016 -0.03851 -0.42893
Local -1234.90252 -3283.50596 -1160.53305 125.04889 92.83981 1110.04483
n-local 16.94214 15.58708 15.80465 -0.72922 -0.02663 0.39130
augment 8.11227 5.53514 8.22886 0.15182 -0.04944 0.48070
Kinetic 764.56877 705.71049 767.36483 3.26560 -1.00274 11.57325
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2002902 -2.6264180 -2.3716485 0.7201698 0.0491992 -0.9988764
in kB -3.5252551 -4.2079874 -3.7998015 1.1538397 0.0788258 -1.6003772
external PRESSURE = -3.8443480 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
-----------------------------------------------------------------------------------------------
-.424E+02 0.199E+03 0.637E+02 0.457E+02 -.220E+03 -.724E+02 -.337E+01 0.207E+02 0.871E+01 -.244E-02 -.109E-02 0.101E-02
-.507E+02 -.404E+02 0.140E+03 0.399E+02 0.370E+02 -.151E+03 0.109E+02 0.332E+01 0.107E+02 -.300E-02 0.676E-02 0.103E-02
0.328E+02 0.587E+02 -.152E+03 -.200E+02 -.606E+02 0.162E+03 -.129E+02 0.217E+01 -.927E+01 -.228E-02 0.520E-02 0.197E-02
0.649E+02 -.131E+03 0.273E+02 -.561E+02 0.109E+03 -.547E+02 -.892E+01 0.213E+02 0.278E+02 -.216E-02 0.621E-03 -.643E-03
0.119E+03 0.140E+03 -.111E+02 -.121E+03 -.142E+03 0.110E+02 0.222E+01 0.210E+01 0.710E-01 -.109E-02 0.780E-03 0.907E-03
-.170E+03 0.596E+02 0.330E+02 0.174E+03 -.606E+02 -.329E+02 -.350E+01 0.116E+01 -.107E+00 -.201E-03 -.877E-03 0.111E-02
0.100E+03 -.518E+02 -.153E+03 -.102E+03 0.537E+02 0.156E+03 0.190E+01 -.183E+01 -.301E+01 -.321E-03 0.360E-02 -.444E-03
-.454E+02 -.144E+03 0.547E+02 0.451E+02 0.148E+03 -.552E+02 0.574E+00 -.460E+01 0.440E+00 -.313E-02 0.447E-02 0.402E-03
0.103E+02 0.421E+02 -.288E+02 -.104E+02 -.448E+02 0.308E+02 0.260E-01 0.253E+01 -.194E+01 -.220E-03 -.333E-03 0.248E-03
0.455E+02 0.157E+02 0.268E+02 -.480E+02 -.156E+02 -.288E+02 0.248E+01 -.117E-01 0.198E+01 -.203E-03 0.202E-03 0.767E-04
-.333E+02 0.245E+02 0.364E+02 0.348E+02 -.259E+02 -.388E+02 -.148E+01 0.148E+01 0.240E+01 0.148E-03 -.125E-03 -.319E-03
-.450E+02 0.313E+01 -.288E+02 0.468E+02 -.272E+01 0.312E+02 -.197E+01 -.333E+00 -.236E+01 0.273E-03 0.322E-03 0.499E-03
0.497E+02 -.437E+01 -.175E+02 -.530E+02 0.420E+01 0.178E+02 0.318E+01 0.735E-01 -.230E+00 0.478E-03 0.516E-03 0.572E-04
-.914E+01 -.165E+02 -.481E+02 0.106E+02 0.174E+02 0.510E+02 -.147E+01 -.871E+00 -.274E+01 -.360E-03 0.310E-03 -.244E-03
0.257E+02 -.308E+02 0.262E+02 -.287E+02 0.319E+02 -.267E+02 0.300E+01 -.112E+01 0.222E+00 -.143E-03 -.702E-04 0.303E-03
-.227E+02 -.241E+02 0.341E+02 0.242E+02 0.251E+02 -.363E+02 -.146E+01 -.106E+01 0.241E+01 -.438E-03 0.213E-03 0.977E-04
-.299E+02 -.287E+02 -.241E+02 0.311E+02 0.297E+02 0.264E+02 -.117E+01 -.956E+00 -.260E+01 -.569E-03 0.190E-03 -.492E-05
0.120E+02 -.107E+03 -.101E+02 -.123E+02 0.116E+03 0.108E+02 0.149E+00 -.885E+01 -.466E+00 -.994E-04 -.190E-02 -.170E-03
-----------------------------------------------------------------------------------------------
0.119E+02 -.353E+02 -.321E+02 -.533E-13 -.142E-12 -.355E-13 -.119E+02 0.352E+02 0.320E+02 -.157E-01 0.188E-01 0.588E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68268 2.30928 4.79862 -0.002302 0.008379 0.002786
5.31264 4.75357 3.86070 0.041012 -0.051533 0.002555
3.32842 3.73715 6.61526 -0.220310 0.241135 0.289499
3.14878 6.21915 5.83414 -0.190170 -1.135193 0.372042
3.30511 2.39469 5.68463 0.026769 -0.147147 -0.064646
5.90924 3.30768 4.34914 0.105129 0.112530 -0.063159
2.72895 5.19470 7.07676 0.247842 0.111332 -0.504520
5.26435 6.40798 3.90170 0.225822 0.139690 -0.125186
3.28366 1.21368 6.58188 -0.037722 -0.089475 0.040069
2.13591 2.40343 4.76486 -0.045848 0.030135 -0.000704
6.59916 2.62466 3.22420 -0.015745 0.062392 -0.075657
6.85831 3.47992 5.49481 -0.108917 0.079091 -0.032505
1.25014 5.14968 7.19652 -0.095168 -0.091699 0.089359
3.39262 5.59677 8.33651 0.007579 0.000289 0.175102
3.89288 6.94223 3.77847 -0.027354 -0.007206 -0.268370
6.01866 6.92961 2.70839 0.124769 -0.118795 0.217999
5.86606 6.89323 5.19232 0.055734 -0.004664 -0.239066
3.12329 7.16777 5.91167 -0.091119 0.860736 0.184403
-----------------------------------------------------------------------------------
total drift: 0.015955 -0.018152 -0.028742
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1905922145 eV
energy without entropy= -90.2146697758 energy(sigma->0) = -90.19861807
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.970 0.006 4.215
2 1.231 2.975 0.005 4.211
3 1.233 2.983 0.005 4.221
4 1.244 2.962 0.010 4.217
5 0.673 0.964 0.312 1.949
6 0.670 0.956 0.308 1.934
7 0.673 0.959 0.296 1.929
8 0.685 0.967 0.202 1.854
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.154
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 9.18 15.75 1.14 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 156.520
User time (sec): 155.792
System time (sec): 0.728
Elapsed time (sec): 156.749
Maximum memory used (kb): 882752.
Average memory used (kb): N/A
Minor page faults: 91603
Major page faults: 0
Voluntary context switches: 2871