iterations/neb0_image05_iter283_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 09:42:55
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 0.278 0.493- 6 1.62 5 1.64
2 0.610 0.504 0.528- 6 1.64 8 1.66
3 0.248 0.365 0.622- 5 1.63 7 1.65
4 0.175 0.610 0.518- 18 0.97 7 1.66
5 0.326 0.236 0.557- 9 1.48 10 1.50 3 1.63 1 1.64
6 0.615 0.349 0.475- 12 1.49 11 1.49 1 1.62 2 1.64
7 0.230 0.526 0.650- 13 1.47 14 1.50 3 1.65 4 1.66
8 0.581 0.654 0.465- 17 1.48 15 1.49 16 1.49 2 1.66
9 0.345 0.141 0.669- 5 1.48
10 0.243 0.178 0.447- 5 1.50
11 0.646 0.350 0.330- 6 1.49
12 0.715 0.277 0.558- 6 1.49
13 0.126 0.551 0.752- 7 1.47
14 0.364 0.570 0.703- 7 1.50
15 0.545 0.746 0.577- 8 1.49
16 0.467 0.649 0.369- 8 1.49
17 0.699 0.701 0.390- 8 1.48
18 0.204 0.589 0.428- 4 0.97
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)
0.470953650 0.277505820 0.492656970
0.610020450 0.503695260 0.528266030
0.248259200 0.365016020 0.621984840
0.175151390 0.609786700 0.517939300
0.325780270 0.236435080 0.557308430
0.615328590 0.349127840 0.475027190
0.229861250 0.526312060 0.650402530
0.580975780 0.654311610 0.465228450
0.344572550 0.141091030 0.668973400
0.242877070 0.177837750 0.447171580
0.646014240 0.349774170 0.329629230
0.714996940 0.276775040 0.558073550
0.126033160 0.550647380 0.751843020
0.364040910 0.569744500 0.702866660
0.544759090 0.745664280 0.576950770
0.467095970 0.648613080 0.369076920
0.699260720 0.701346550 0.390044860
0.204104830 0.588833970 0.427614510
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)
0.47095365 0.27750582 0.49265697
0.61002045 0.50369526 0.52826603
0.24825920 0.36501602 0.62198484
0.17515139 0.60978670 0.51793930
0.32578027 0.23643508 0.55730843
0.61532859 0.34912784 0.47502719
0.22986125 0.52631206 0.65040253
0.58097578 0.65431161 0.46522845
0.34457255 0.14109103 0.66897340
0.24287707 0.17783775 0.44717158
0.64601424 0.34977417 0.32962923
0.71499694 0.27677504 0.55807355
0.12603316 0.55064738 0.75184302
0.36404091 0.56974450 0.70286666
0.54475909 0.74566428 0.57695077
0.46709597 0.64861308 0.36907692
0.69926072 0.70134655 0.39004486
0.20410483 0.58883397 0.42761451
position of ions in cartesian coordinates (Angst):
4.70953650 2.77505820 4.92656970
6.10020450 5.03695260 5.28266030
2.48259200 3.65016020 6.21984840
1.75151390 6.09786700 5.17939300
3.25780270 2.36435080 5.57308430
6.15328590 3.49127840 4.75027190
2.29861250 5.26312060 6.50402530
5.80975780 6.54311610 4.65228450
3.44572550 1.41091030 6.68973400
2.42877070 1.77837750 4.47171580
6.46014240 3.49774170 3.29629230
7.14996940 2.76775040 5.58073550
1.26033160 5.50647380 7.51843020
3.64040910 5.69744500 7.02866660
5.44759090 7.45664280 5.76950770
4.67095970 6.48613080 3.69076920
6.99260720 7.01346550 3.90044860
2.04104830 5.88833970 4.27614510
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4060 (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) : 0.3682215E+03 (-0.1431415E+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 = 897.55585887
-Hartree energ DENC = -2691.28578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91421272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01779577
eigenvalues EBANDS = -270.66975994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.22154695 eV
energy without entropy = 368.23934272 energy(sigma->0) = 368.22747888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3640682E+03 (-0.3510072E+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 = 897.55585887
-Hartree energ DENC = -2691.28578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91421272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00789886
eigenvalues EBANDS = -634.76370050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.15330102 eV
energy without entropy = 4.14540216 energy(sigma->0) = 4.15066807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9942206E+02 (-0.9907521E+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 = 897.55585887
-Hartree energ DENC = -2691.28578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91421272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02518449
eigenvalues EBANDS = -734.20304258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.26875542 eV
energy without entropy = -95.29393992 energy(sigma->0) = -95.27715025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4903138E+01 (-0.4890320E+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 = 897.55585887
-Hartree energ DENC = -2691.28578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91421272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02652313
eigenvalues EBANDS = -739.10751909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17189329 eV
energy without entropy = -100.19841642 energy(sigma->0) = -100.18073433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9888176E-01 (-0.9883661E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6749660 magnetization
Broyden mixing:
rms(total) = 0.22297E+01 rms(broyden)= 0.22286E+01
rms(prec ) = 0.27409E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2691.28578692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91421272
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02639626
eigenvalues EBANDS = -739.20627397
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27077505 eV
energy without entropy = -100.29717131 energy(sigma->0) = -100.27957380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8681686E+01 (-0.3101565E+01)
number of electron 50.0000033 magnetization
augmentation part 2.1111351 magnetization
Broyden mixing:
rms(total) = 0.11778E+01 rms(broyden)= 0.11774E+01
rms(prec ) = 0.13121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2794.38970921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68910501
PAW double counting = 3114.07310713 -3052.49579764
entropy T*S EENTRO = 0.02518691
eigenvalues EBANDS = -632.68199090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58908864 eV
energy without entropy = -91.61427554 energy(sigma->0) = -91.59748427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8229566E+00 (-0.1811876E+00)
number of electron 50.0000031 magnetization
augmentation part 2.0259298 magnetization
Broyden mixing:
rms(total) = 0.48489E+00 rms(broyden)= 0.48480E+00
rms(prec ) = 0.59331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
1.1217 1.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2820.34829656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76717313
PAW double counting = 4751.99610389 -4690.53334673
entropy T*S EENTRO = 0.02602918
eigenvalues EBANDS = -607.86480507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76613208 eV
energy without entropy = -90.79216127 energy(sigma->0) = -90.77480848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3869978E+00 (-0.5248207E-01)
number of electron 50.0000032 magnetization
augmentation part 2.0468748 magnetization
Broyden mixing:
rms(total) = 0.17859E+00 rms(broyden)= 0.17856E+00
rms(prec ) = 0.24071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4380
2.1603 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2835.51545630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00469849
PAW double counting = 5465.82538295 -5404.37017923
entropy T*S EENTRO = 0.02434496
eigenvalues EBANDS = -593.53893519
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37913425 eV
energy without entropy = -90.40347922 energy(sigma->0) = -90.38724924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8594508E-01 (-0.1483254E-01)
number of electron 50.0000031 magnetization
augmentation part 2.0537136 magnetization
Broyden mixing:
rms(total) = 0.52993E-01 rms(broyden)= 0.52939E-01
rms(prec ) = 0.10116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
2.2646 1.1288 1.1288 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2850.32751264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96960695
PAW double counting = 5792.94012676 -5731.53920234
entropy T*S EENTRO = 0.02552330
eigenvalues EBANDS = -579.55274127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29318917 eV
energy without entropy = -90.31871247 energy(sigma->0) = -90.30169694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1114128E-01 (-0.2711950E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0464813 magnetization
Broyden mixing:
rms(total) = 0.32786E-01 rms(broyden)= 0.32767E-01
rms(prec ) = 0.67350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3978
2.1493 1.9698 1.0596 1.0596 0.7505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2855.97123416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23367440
PAW double counting = 5828.82768077 -5767.44352993
entropy T*S EENTRO = 0.02430181
eigenvalues EBANDS = -574.14395085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28204790 eV
energy without entropy = -90.30634971 energy(sigma->0) = -90.29014850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1104314E-02 (-0.1241035E-02)
number of electron 50.0000031 magnetization
augmentation part 2.0414504 magnetization
Broyden mixing:
rms(total) = 0.20203E-01 rms(broyden)= 0.20197E-01
rms(prec ) = 0.43035E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4522
2.3776 2.3776 1.1317 1.1317 0.7786 0.9158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2860.98235396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37927148
PAW double counting = 5801.60471124 -5740.20429802
entropy T*S EENTRO = 0.02426707
eigenvalues EBANDS = -569.29576007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28315221 eV
energy without entropy = -90.30741928 energy(sigma->0) = -90.29124123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3003576E-02 (-0.4817524E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0457468 magnetization
Broyden mixing:
rms(total) = 0.11195E-01 rms(broyden)= 0.11189E-01
rms(prec ) = 0.26508E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4215
2.5400 2.4597 1.1513 1.1513 1.0143 0.8171 0.8171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2863.14945518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40589473
PAW double counting = 5765.75307857 -5704.32803978
entropy T*S EENTRO = 0.02438428
eigenvalues EBANDS = -567.18302847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28615579 eV
energy without entropy = -90.31054007 energy(sigma->0) = -90.29428388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2628558E-02 (-0.1192694E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0458465 magnetization
Broyden mixing:
rms(total) = 0.97357E-02 rms(broyden)= 0.97343E-02
rms(prec ) = 0.19686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5033
3.0879 2.4823 1.5434 1.1285 1.1285 1.0261 0.8149 0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2864.80839855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44485859
PAW double counting = 5762.08649951 -5700.65710142
entropy T*S EENTRO = 0.02430744
eigenvalues EBANDS = -565.56995997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28878434 eV
energy without entropy = -90.31309178 energy(sigma->0) = -90.29688682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 697
total energy-change (2. order) :-0.4192306E-02 (-0.2139934E-03)
number of electron 50.0000031 magnetization
augmentation part 2.0439722 magnetization
Broyden mixing:
rms(total) = 0.57077E-02 rms(broyden)= 0.57006E-02
rms(prec ) = 0.11108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
3.8524 2.5399 2.0678 1.0873 1.0873 0.9212 0.9212 0.8295 0.8295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2866.65154449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47706690
PAW double counting = 5764.50610799 -5703.07568990
entropy T*S EENTRO = 0.02438768
eigenvalues EBANDS = -563.76431489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29297665 eV
energy without entropy = -90.31736433 energy(sigma->0) = -90.30110588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2358385E-02 (-0.4108216E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0439165 magnetization
Broyden mixing:
rms(total) = 0.41250E-02 rms(broyden)= 0.41217E-02
rms(prec ) = 0.73428E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6640
4.7172 2.5409 2.3787 1.0512 1.0512 1.1736 1.1736 1.0177 0.7680 0.7680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2867.11544031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47507905
PAW double counting = 5764.76807048 -5703.33603496
entropy T*S EENTRO = 0.02432497
eigenvalues EBANDS = -563.30234433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29533504 eV
energy without entropy = -90.31966001 energy(sigma->0) = -90.30344336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2512404E-02 (-0.6466124E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0444964 magnetization
Broyden mixing:
rms(total) = 0.28550E-02 rms(broyden)= 0.28516E-02
rms(prec ) = 0.46255E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7571
5.9649 2.7654 2.2190 1.7574 0.9931 0.9931 1.0885 1.0885 0.9446 0.7568
0.7568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2867.38497566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47373324
PAW double counting = 5766.30754781 -5704.87626879
entropy T*S EENTRO = 0.02437392
eigenvalues EBANDS = -563.03326801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29784744 eV
energy without entropy = -90.32222136 energy(sigma->0) = -90.30597208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9969152E-03 (-0.1242241E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0446959 magnetization
Broyden mixing:
rms(total) = 0.22462E-02 rms(broyden)= 0.22451E-02
rms(prec ) = 0.33704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
6.4693 2.9884 2.4989 1.8739 1.0592 1.0592 1.2020 1.2020 1.1557 0.9326
0.7528 0.7528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2867.30556617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46338949
PAW double counting = 5763.44121031 -5702.00910621
entropy T*S EENTRO = 0.02433743
eigenvalues EBANDS = -563.10411927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29884435 eV
energy without entropy = -90.32318179 energy(sigma->0) = -90.30695683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 700
total energy-change (2. order) :-0.7605112E-03 (-0.1873785E-04)
number of electron 50.0000031 magnetization
augmentation part 2.0447389 magnetization
Broyden mixing:
rms(total) = 0.11141E-02 rms(broyden)= 0.11119E-02
rms(prec ) = 0.15807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8556
6.9854 3.3372 2.5767 1.9547 1.4971 1.0473 1.0473 1.1617 1.1617 0.9559
0.8981 0.7496 0.7496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2867.33797827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46300684
PAW double counting = 5766.04299063 -5704.61094027
entropy T*S EENTRO = 0.02434581
eigenvalues EBANDS = -563.07203967
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29960487 eV
energy without entropy = -90.32395068 energy(sigma->0) = -90.30772014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1975457E-03 (-0.4381598E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0444397 magnetization
Broyden mixing:
rms(total) = 0.10838E-02 rms(broyden)= 0.10835E-02
rms(prec ) = 0.13909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8756
7.3760 3.7603 2.6059 2.3225 1.4875 1.0415 1.0415 1.1354 1.1354 0.9911
0.9911 0.8701 0.7500 0.7500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2867.36167869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46444267
PAW double counting = 5766.52481453 -5705.09347597
entropy T*S EENTRO = 0.02433952
eigenvalues EBANDS = -563.04925454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29980241 eV
energy without entropy = -90.32414193 energy(sigma->0) = -90.30791558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.7051919E-04 (-0.7354198E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0444042 magnetization
Broyden mixing:
rms(total) = 0.70118E-03 rms(broyden)= 0.70111E-03
rms(prec ) = 0.92111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9246
7.6325 4.1681 2.4858 2.1243 2.1243 1.4577 1.0814 1.0814 1.1375 1.1375
1.0205 1.0205 0.7505 0.7505 0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2867.34163373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46329774
PAW double counting = 5765.98389031 -5704.55229140
entropy T*S EENTRO = 0.02433842
eigenvalues EBANDS = -563.06848434
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29987293 eV
energy without entropy = -90.32421135 energy(sigma->0) = -90.30798574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 550
total energy-change (2. order) :-0.5537969E-04 (-0.2815382E-05)
number of electron 50.0000031 magnetization
augmentation part 2.0445623 magnetization
Broyden mixing:
rms(total) = 0.58401E-03 rms(broyden)= 0.58311E-03
rms(prec ) = 0.75594E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
7.8370 4.4992 2.6188 2.6188 1.9911 1.4500 1.0843 1.0843 1.1010 1.1010
1.0022 1.0022 0.7496 0.7496 0.9109 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2867.32513472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46275537
PAW double counting = 5765.45054025 -5704.01870358
entropy T*S EENTRO = 0.02434415
eigenvalues EBANDS = -563.08473984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29992831 eV
energy without entropy = -90.32427246 energy(sigma->0) = -90.30804303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9368969E-05 (-0.3258393E-06)
number of electron 50.0000031 magnetization
augmentation part 2.0445623 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 897.55585887
-Hartree energ DENC = -2867.32915237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46298900
PAW double counting = 5765.43523099 -5704.00347998
entropy T*S EENTRO = 0.02434179
eigenvalues EBANDS = -563.08087716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29993768 eV
energy without entropy = -90.32427946 energy(sigma->0) = -90.30805161
--------------------------------------------------------------------------------------------------------
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 -79.7882 2 -79.6424 3 -79.6592 4 -79.5812 5 -93.1510
6 -93.0699 7 -92.9616 8 -92.7659 9 -39.6548 10 -39.6503
11 -39.6760 12 -39.6724 13 -39.5978 14 -39.3809 15 -39.7769
16 -39.7597 17 -39.7942 18 -43.9248
E-fermi : -5.7600 XC(G=0): -2.6382 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2170 2.00000
2 -23.9957 2.00000
3 -23.6428 2.00000
4 -23.3682 2.00000
5 -14.1465 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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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.698 -16.785 -0.016 -0.022 -0.002 0.020 0.028 0.003
-16.785 20.598 0.021 0.029 0.003 -0.026 -0.036 -0.004
-0.016 0.021 -10.265 0.012 -0.055 12.682 -0.017 0.074
-0.022 0.029 0.012 -10.250 0.042 -0.017 12.661 -0.056
-0.002 0.003 -0.055 0.042 -10.383 0.074 -0.056 12.840
0.020 -0.026 12.682 -0.017 0.074 -15.588 0.022 -0.099
0.028 -0.036 -0.017 12.661 -0.056 0.022 -15.560 0.075
0.003 -0.004 0.074 -0.056 12.840 -0.099 0.075 -15.800
total augmentation occupancy for first ion, spin component: 1
3.040 0.589 0.060 0.077 0.013 0.024 0.031 0.004
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0.013 0.005 0.121 -0.080 2.527 0.077 -0.056 0.444
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0.004 0.001 0.077 -0.056 0.444 0.022 -0.016 0.086
------------------------ 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 751.37450 864.96387 -718.78445 -64.69454 -31.91084 -301.28196
Hartree 1423.79625 1331.35242 112.19954 -31.38961 -29.81422 -204.53401
E(xc) -204.32228 -203.69339 -204.34672 -0.08271 0.04543 -0.24867
Local -2762.26399 -2757.27000 28.74339 91.06052 65.19323 493.53357
n-local 16.35627 15.49117 17.89393 -0.74159 -0.18914 -0.08272
augment 7.83541 7.06188 6.86629 0.34201 -0.22654 0.57895
Kinetic 757.53559 732.48958 746.29474 6.09700 -2.98585 11.21007
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1552001 -2.0714216 -3.6002215 0.5910813 0.1120825 -0.8247625
in kB -3.4530128 -3.3187848 -5.7681933 0.9470170 0.1795761 -1.3214157
external PRESSURE = -4.1799970 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
-----------------------------------------------------------------------------------------------
-.334E+02 0.141E+03 0.777E+02 0.323E+02 -.147E+03 -.869E+02 0.441E+00 0.640E+01 0.926E+01 -.399E-03 -.554E-03 -.572E-03
-.114E+03 -.687E+02 -.752E+02 0.119E+03 0.702E+02 0.980E+02 -.471E+01 -.122E+01 -.228E+02 -.799E-03 0.345E-03 -.973E-03
0.121E+03 0.750E+02 -.101E+03 -.132E+03 -.806E+02 0.109E+03 0.114E+02 0.576E+01 -.816E+01 -.918E-04 0.444E-03 0.807E-03
0.121E+03 -.153E+03 0.638E+02 -.145E+03 0.178E+03 -.516E+02 0.241E+02 -.250E+02 -.121E+02 -.176E-03 -.533E-03 0.920E-03
0.633E+02 0.163E+03 -.278E+01 -.649E+02 -.166E+03 0.372E+01 0.152E+01 0.324E+01 -.998E+00 0.108E-02 0.439E-03 -.149E-03
-.144E+03 0.809E+02 0.619E+02 0.146E+03 -.817E+02 -.632E+02 -.217E+01 0.764E+00 0.129E+01 -.125E-02 -.299E-02 -.864E-03
0.265E+02 -.771E+02 -.135E+03 -.259E+02 0.788E+02 0.138E+03 -.225E+00 -.174E+01 -.323E+01 0.203E-03 -.113E-03 0.528E-03
-.221E+02 -.144E+03 0.537E+02 0.215E+02 0.147E+03 -.554E+02 0.476E+00 -.301E+01 0.187E+01 -.786E-03 0.243E-02 -.115E-02
0.400E+00 0.399E+02 -.353E+02 0.871E-01 -.421E+02 0.377E+02 -.381E+00 0.205E+01 -.245E+01 0.535E-04 -.582E-04 0.136E-03
0.290E+02 0.305E+02 0.326E+02 -.306E+02 -.317E+02 -.347E+02 0.173E+01 0.124E+01 0.229E+01 0.119E-03 -.475E-05 -.507E-04
-.213E+02 0.944E+01 0.500E+02 0.220E+02 -.950E+01 -.532E+02 -.635E+00 -.907E-02 0.311E+01 -.735E-04 -.113E-03 -.215E-03
-.382E+02 0.282E+02 -.196E+02 0.404E+02 -.298E+02 0.213E+02 -.214E+01 0.155E+01 -.181E+01 0.610E-05 -.122E-03 0.799E-04
0.308E+02 -.129E+02 -.423E+02 -.333E+02 0.134E+02 0.447E+02 0.232E+01 -.571E+00 -.226E+01 0.740E-04 -.151E-04 0.452E-04
-.227E+02 -.238E+02 -.368E+02 0.252E+02 0.248E+02 0.377E+02 -.273E+01 -.832E+00 -.111E+01 -.106E-03 0.159E-04 0.133E-03
-.680E+00 -.357E+02 -.240E+02 -.223E-01 0.377E+02 0.263E+02 0.798E+00 -.192E+01 -.238E+01 -.167E-03 0.137E-03 0.229E-04
0.168E+02 -.181E+02 0.369E+02 -.192E+02 0.180E+02 -.390E+02 0.231E+01 0.753E-01 0.199E+01 -.550E-04 0.104E-03 -.780E-04
-.294E+02 -.243E+02 0.248E+02 0.321E+02 0.255E+02 -.265E+02 -.254E+01 -.101E+01 0.164E+01 -.104E-03 0.651E-04 -.131E-03
-.100E+02 0.230E+01 0.979E+02 0.124E+02 -.388E+01 -.106E+03 -.228E+01 0.161E+01 0.778E+01 0.633E-04 -.560E-04 -.348E-04
-----------------------------------------------------------------------------------------------
-.273E+02 0.126E+02 0.280E+02 0.639E-13 0.733E-13 0.426E-13 0.273E+02 -.126E+02 -.280E+02 -.241E-02 -.578E-03 -.155E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70954 2.77506 4.92657 -0.608720 -0.280735 0.080636
6.10020 5.03695 5.28266 0.010314 0.365488 0.026243
2.48259 3.65016 6.21985 -0.214497 0.153527 -0.141975
1.75151 6.09787 5.17939 0.064103 -0.151951 0.114834
3.25780 2.36435 5.57308 -0.050999 -0.036449 -0.056065
6.15329 3.49128 4.75027 0.320095 0.010572 -0.004379
2.29861 5.26312 6.50403 0.318198 0.005317 -0.147639
5.80976 6.54312 4.65228 -0.165171 -0.135077 0.120925
3.44573 1.41091 6.68973 0.107038 -0.167631 0.021874
2.42877 1.77838 4.47172 0.088577 0.100594 0.115942
6.46014 3.49774 3.29629 0.110938 -0.072715 -0.069029
7.14997 2.76775 5.58074 0.057261 -0.021944 -0.058049
1.26033 5.50647 7.51843 -0.179176 -0.063774 0.138205
3.64041 5.69744 7.02867 -0.191432 0.145416 -0.228931
5.44759 7.45664 5.76951 0.096392 0.024107 -0.013151
4.67096 6.48613 3.69077 -0.111012 -0.029825 -0.046459
6.99261 7.01347 3.90045 0.223376 0.126297 -0.028515
2.04105 5.88834 4.27615 0.124714 0.028784 0.175533
-----------------------------------------------------------------------------------
total drift: -0.014848 0.013702 -0.006720
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2999376790 eV
energy without entropy= -90.3242794649 energy(sigma->0) = -90.30805161
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.991 0.004 4.227
2 1.238 2.967 0.006 4.210
3 1.234 2.979 0.004 4.217
4 1.243 2.946 0.010 4.199
5 0.670 0.955 0.312 1.936
6 0.674 0.971 0.321 1.966
7 0.673 0.953 0.298 1.923
8 0.690 0.982 0.200 1.872
9 0.153 0.001 0.000 0.154
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.16 26.08
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): 160.062
User time (sec): 159.119
System time (sec): 0.944
Elapsed time (sec): 160.548
Maximum memory used (kb): 890904.
Average memory used (kb): N/A
Minor page faults: 144077
Major page faults: 0
Voluntary context switches: 5159