./iterations/neb0_image03_iter237_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 07:33:36
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 0.456 0.267 0.490- 6 1.64 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.352 0.699- 5 1.64 7 1.64
4 0.312 0.618 0.631- 18 0.96 7 1.66
5 0.324 0.239 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.504 0.738- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.564 0.657 0.362- 15 1.49 16 1.49 17 1.49 2 1.65
9 0.341 0.107 0.649- 5 1.48
10 0.207 0.240 0.490- 5 1.49
11 0.643 0.269 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.107 0.508 0.739- 7 1.49
14 0.317 0.537 0.869- 7 1.48
15 0.436 0.724 0.328- 8 1.49
16 0.665 0.685 0.255- 8 1.49
17 0.617 0.708 0.491- 8 1.49
18 0.261 0.635 0.552- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.456126670 0.267029540 0.489934460
0.534192000 0.494645760 0.368445610
0.304112290 0.352067150 0.698725870
0.312477150 0.618227760 0.631305810
0.323532500 0.238739230 0.581932580
0.583334370 0.350753060 0.429894500
0.256102190 0.504230320 0.737998500
0.564177390 0.656970400 0.361608620
0.340812670 0.107354950 0.648799470
0.206685200 0.239752640 0.489872000
0.642724160 0.269461920 0.320074800
0.683166430 0.375780550 0.538211660
0.107443300 0.508388210 0.738917970
0.316945830 0.536850640 0.869015620
0.435624650 0.724150070 0.327860080
0.664816130 0.684700610 0.255271350
0.616938240 0.707964600 0.491314740
0.260874990 0.635450640 0.551874020
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)
0.45612667 0.26702954 0.48993446
0.53419200 0.49464576 0.36844561
0.30411229 0.35206715 0.69872587
0.31247715 0.61822776 0.63130581
0.32353250 0.23873923 0.58193258
0.58333437 0.35075306 0.42989450
0.25610219 0.50423032 0.73799850
0.56417739 0.65697040 0.36160862
0.34081267 0.10735495 0.64879947
0.20668520 0.23975264 0.48987200
0.64272416 0.26946192 0.32007480
0.68316643 0.37578055 0.53821166
0.10744330 0.50838821 0.73891797
0.31694583 0.53685064 0.86901562
0.43562465 0.72415007 0.32786008
0.66481613 0.68470061 0.25527135
0.61693824 0.70796460 0.49131474
0.26087499 0.63545064 0.55187402
position of ions in cartesian coordinates (Angst):
4.56126670 2.67029540 4.89934460
5.34192000 4.94645760 3.68445610
3.04112290 3.52067150 6.98725870
3.12477150 6.18227760 6.31305810
3.23532500 2.38739230 5.81932580
5.83334370 3.50753060 4.29894500
2.56102190 5.04230320 7.37998500
5.64177390 6.56970400 3.61608620
3.40812670 1.07354950 6.48799470
2.06685200 2.39752640 4.89872000
6.42724160 2.69461920 3.20074800
6.83166430 3.75780550 5.38211660
1.07443300 5.08388210 7.38917970
3.16945830 5.36850640 8.69015620
4.35624650 7.24150070 3.27860080
6.64816130 6.84700610 2.55271350
6.16938240 7.07964600 4.91314740
2.60874990 6.35450640 5.51874020
--------------------------------------------------------------------------------------------------------
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 1344
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 : 632
total energy-change (2. order) : 0.3635772E+03 (-0.1432700E+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 = 848.44803113
-Hartree energ DENC = -2642.64661504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80393076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01045934
eigenvalues EBANDS = -274.76343432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.57718986 eV
energy without entropy = 363.56673052 energy(sigma->0) = 363.57370341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3638582E+03 (-0.3542661E+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 = 848.44803113
-Hartree energ DENC = -2642.64661504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80393076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00196280
eigenvalues EBANDS = -638.61310539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.28097775 eV
energy without entropy = -0.28294055 energy(sigma->0) = -0.28163202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9581054E+02 (-0.9550645E+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 = 848.44803113
-Hartree energ DENC = -2642.64661504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80393076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02224188
eigenvalues EBANDS = -734.44392642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09151970 eV
energy without entropy = -96.11376158 energy(sigma->0) = -96.09893366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4231592E+01 (-0.4221236E+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 = 848.44803113
-Hartree energ DENC = -2642.64661504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80393076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02595815
eigenvalues EBANDS = -738.67923420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32311121 eV
energy without entropy = -100.34906936 energy(sigma->0) = -100.33176392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8279669E-01 (-0.8276715E-01)
number of electron 49.9999995 magnetization
augmentation part 2.6755037 magnetization
Broyden mixing:
rms(total) = 0.22255E+01 rms(broyden)= 0.22244E+01
rms(prec ) = 0.27381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2642.64661504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80393076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02569115
eigenvalues EBANDS = -738.76176389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40590790 eV
energy without entropy = -100.43159905 energy(sigma->0) = -100.41447162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8675295E+01 (-0.3121125E+01)
number of electron 49.9999996 magnetization
augmentation part 2.1121863 magnetization
Broyden mixing:
rms(total) = 0.11712E+01 rms(broyden)= 0.11708E+01
rms(prec ) = 0.13062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
1.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2746.28162544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58691753
PAW double counting = 3107.14093465 -3045.56148833
entropy T*S EENTRO = 0.02517957
eigenvalues EBANDS = -631.72371314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73061283 eV
energy without entropy = -91.75579240 energy(sigma->0) = -91.73900602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8448405E+00 (-0.1804338E+00)
number of electron 49.9999997 magnetization
augmentation part 2.0258441 magnetization
Broyden mixing:
rms(total) = 0.48433E+00 rms(broyden)= 0.48426E+00
rms(prec ) = 0.59261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
1.1343 1.3885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2772.83611016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69593850
PAW double counting = 4734.29954514 -4672.83203720
entropy T*S EENTRO = 0.02428958
eigenvalues EBANDS = -606.32058055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88577235 eV
energy without entropy = -90.91006193 energy(sigma->0) = -90.89386888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3945579E+00 (-0.5614951E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0478185 magnetization
Broyden mixing:
rms(total) = 0.16879E+00 rms(broyden)= 0.16878E+00
rms(prec ) = 0.23203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
2.1915 1.1029 1.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2788.23409126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95562862
PAW double counting = 5452.41942256 -5390.95785193
entropy T*S EENTRO = 0.02391216
eigenvalues EBANDS = -591.78141689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49121441 eV
energy without entropy = -90.51512657 energy(sigma->0) = -90.49918513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9228622E-01 (-0.1325749E-01)
number of electron 49.9999997 magnetization
augmentation part 2.0516615 magnetization
Broyden mixing:
rms(total) = 0.43713E-01 rms(broyden)= 0.43692E-01
rms(prec ) = 0.89113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.3903 1.1099 1.1099 1.4847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2804.37667827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98724152
PAW double counting = 5754.16238352 -5692.75534939
entropy T*S EENTRO = 0.02325717
eigenvalues EBANDS = -576.52296506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39892819 eV
energy without entropy = -90.42218535 energy(sigma->0) = -90.40668057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6981382E-02 (-0.5055981E-02)
number of electron 49.9999997 magnetization
augmentation part 2.0408545 magnetization
Broyden mixing:
rms(total) = 0.34185E-01 rms(broyden)= 0.34169E-01
rms(prec ) = 0.58671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5169
2.1974 2.1974 0.9265 1.1316 1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2813.16793739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36237649
PAW double counting = 5793.04328672 -5731.65180462
entropy T*S EENTRO = 0.02241738
eigenvalues EBANDS = -568.08346771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39194680 eV
energy without entropy = -90.41436419 energy(sigma->0) = -90.39941926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.4571391E-02 (-0.9811458E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0454438 magnetization
Broyden mixing:
rms(total) = 0.11942E-01 rms(broyden)= 0.11934E-01
rms(prec ) = 0.33360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
2.6521 2.1353 1.0577 1.0577 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2813.91015229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28621601
PAW double counting = 5732.84673470 -5671.41734778
entropy T*S EENTRO = 0.02265787
eigenvalues EBANDS = -567.30780904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39651819 eV
energy without entropy = -90.41917607 energy(sigma->0) = -90.40407082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.2955274E-02 (-0.5169800E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0467111 magnetization
Broyden mixing:
rms(total) = 0.12444E-01 rms(broyden)= 0.12440E-01
rms(prec ) = 0.23807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
2.7368 2.7368 1.1933 1.1933 0.9730 1.0671 1.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2816.88180306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38530148
PAW double counting = 5739.69980778 -5678.26330640
entropy T*S EENTRO = 0.02241298
eigenvalues EBANDS = -564.44506858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39947347 eV
energy without entropy = -90.42188645 energy(sigma->0) = -90.40694446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.4045315E-02 (-0.1931376E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0456734 magnetization
Broyden mixing:
rms(total) = 0.86347E-02 rms(broyden)= 0.86324E-02
rms(prec ) = 0.14873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6570
3.4243 2.2976 2.2976 0.9376 1.1013 1.1013 1.0482 1.0482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2818.13948714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38007498
PAW double counting = 5722.05575868 -5660.61220234
entropy T*S EENTRO = 0.02194850
eigenvalues EBANDS = -563.19279379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40351878 eV
energy without entropy = -90.42546728 energy(sigma->0) = -90.41083495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3079191E-02 (-0.1093929E-03)
number of electron 49.9999997 magnetization
augmentation part 2.0443638 magnetization
Broyden mixing:
rms(total) = 0.58926E-02 rms(broyden)= 0.58911E-02
rms(prec ) = 0.91379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7427
4.4419 2.4621 2.4621 1.1746 1.1746 1.0736 0.9074 0.9939 0.9939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2819.45616861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42414706
PAW double counting = 5737.85590806 -5676.41294179
entropy T*S EENTRO = 0.02177135
eigenvalues EBANDS = -561.92249638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40659797 eV
energy without entropy = -90.42836932 energy(sigma->0) = -90.41385509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2132548E-02 (-0.3496966E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0441559 magnetization
Broyden mixing:
rms(total) = 0.30999E-02 rms(broyden)= 0.30990E-02
rms(prec ) = 0.52249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8755
5.7071 2.7080 2.2350 1.7993 1.0560 1.0560 1.1387 1.1387 0.9404 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2819.82319874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42583244
PAW double counting = 5733.91680157 -5672.47482401
entropy T*S EENTRO = 0.02178039
eigenvalues EBANDS = -561.55830450
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40873052 eV
energy without entropy = -90.43051091 energy(sigma->0) = -90.41599065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1569064E-02 (-0.3799303E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0453766 magnetization
Broyden mixing:
rms(total) = 0.24921E-02 rms(broyden)= 0.24902E-02
rms(prec ) = 0.36505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9082
5.9577 2.9573 2.5649 1.6037 1.6037 1.0741 1.0741 1.1404 1.1404 0.9370
0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2819.72168636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41030454
PAW double counting = 5729.49160657 -5668.04749727
entropy T*S EENTRO = 0.02181621
eigenvalues EBANDS = -561.64802560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41029959 eV
energy without entropy = -90.43211580 energy(sigma->0) = -90.41757166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.7791410E-03 (-0.1394568E-04)
number of electron 49.9999997 magnetization
augmentation part 2.0448932 magnetization
Broyden mixing:
rms(total) = 0.10323E-02 rms(broyden)= 0.10313E-02
rms(prec ) = 0.14755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
6.3565 3.2094 2.3890 2.3626 1.7231 1.0724 1.0724 1.1354 1.1354 1.0043
0.9100 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2819.81952727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41376194
PAW double counting = 5733.34394118 -5671.90134267
entropy T*S EENTRO = 0.02172796
eigenvalues EBANDS = -561.55282218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41107873 eV
energy without entropy = -90.43280668 energy(sigma->0) = -90.41832138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2853676E-03 (-0.6107027E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0448235 magnetization
Broyden mixing:
rms(total) = 0.99418E-03 rms(broyden)= 0.99377E-03
rms(prec ) = 0.12806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9596
7.0593 3.8011 2.6038 2.1216 1.5022 1.0830 1.0830 0.9409 0.9409 1.1212
1.1212 1.0481 1.0481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2819.76418181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40993904
PAW double counting = 5733.00988696 -5671.56702904
entropy T*S EENTRO = 0.02169488
eigenvalues EBANDS = -561.60485646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41136409 eV
energy without entropy = -90.43305898 energy(sigma->0) = -90.41859572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4184441E-04 (-0.4276013E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0448601 magnetization
Broyden mixing:
rms(total) = 0.49429E-03 rms(broyden)= 0.49426E-03
rms(prec ) = 0.69181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0032
7.2932 4.1266 2.5649 2.1398 1.6190 1.6190 1.0818 1.0818 1.3915 1.1428
1.1428 1.0289 0.9062 0.9062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2819.76261755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40993488
PAW double counting = 5732.96779945 -5671.52497380
entropy T*S EENTRO = 0.02171349
eigenvalues EBANDS = -561.60644474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41140594 eV
energy without entropy = -90.43311943 energy(sigma->0) = -90.41864377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 546
total energy-change (2. order) :-0.8432384E-04 (-0.3024307E-05)
number of electron 49.9999997 magnetization
augmentation part 2.0450588 magnetization
Broyden mixing:
rms(total) = 0.78530E-03 rms(broyden)= 0.78466E-03
rms(prec ) = 0.99764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9788
7.5964 4.3895 2.6068 2.6068 1.6893 1.5470 1.1009 1.1009 1.1448 1.1448
1.0473 1.0473 0.9203 0.8703 0.8703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2819.73820411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40872351
PAW double counting = 5732.25849720 -5670.81537879
entropy T*S EENTRO = 0.02174556
eigenvalues EBANDS = -561.63005597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41149026 eV
energy without entropy = -90.43323583 energy(sigma->0) = -90.41873878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1500190E-04 (-0.3150755E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0450157 magnetization
Broyden mixing:
rms(total) = 0.46595E-03 rms(broyden)= 0.46593E-03
rms(prec ) = 0.59156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9662
7.7915 4.6064 2.7678 2.4926 1.8828 1.6409 1.0882 1.0882 1.0518 1.0518
1.1348 1.1348 0.9288 0.9288 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2819.74361744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40919337
PAW double counting = 5732.60026344 -5671.15734139
entropy T*S EENTRO = 0.02172342
eigenvalues EBANDS = -561.62490900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41150526 eV
energy without entropy = -90.43322869 energy(sigma->0) = -90.41874640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6667573E-05 (-0.5630521E-06)
number of electron 49.9999997 magnetization
augmentation part 2.0450157 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.44803113
-Hartree energ DENC = -2819.74755713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40946482
PAW double counting = 5732.80796514 -5671.36512249
entropy T*S EENTRO = 0.02170675
eigenvalues EBANDS = -561.62115134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41151193 eV
energy without entropy = -90.43321868 energy(sigma->0) = -90.41874751
--------------------------------------------------------------------------------------------------------
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 -79.6821 2 -79.6116 3 -79.6322 4 -79.6434 5 -93.0864
6 -93.0825 7 -92.9704 8 -92.6974 9 -39.6359 10 -39.6214
11 -39.5797 12 -39.5998 13 -39.5926 14 -39.6415 15 -39.7213
16 -39.6337 17 -39.6263 18 -44.0906
E-fermi : -5.7671 XC(G=0): -2.6683 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2196 2.00000
2 -23.9803 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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--------------------------------------------------------------------------------------------------------
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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-16.764 20.570 0.035 0.020 -0.003 -0.044 -0.025 0.003
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-0.016 0.020 0.026 -10.258 0.068 -0.035 12.672 -0.091
0.002 -0.003 -0.049 0.068 -10.332 0.066 -0.091 12.771
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.067 -0.094 0.400 0.019 -0.026 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 -91.48538 874.83726 65.09406 54.28348 -131.12068 -593.63672
Hartree 676.69573 1337.20112 805.84884 23.87786 -66.19662 -445.31270
E(xc) -204.33014 -203.65421 -204.22498 0.09234 -0.19755 -0.21001
Local -1171.79524 -2773.65444 -1448.31215 -75.65417 187.69782 1035.85100
n-local 15.89353 16.20795 16.92193 -0.26217 -0.18770 0.58087
augment 7.79370 7.00124 7.02995 -0.04209 0.48916 -0.21514
Kinetic 756.80648 731.56913 747.20336 -2.49035 9.53815 3.15692
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8882733 -2.9588979 -2.9059345 -0.1951082 0.0225798 0.2142166
in kB -4.6275260 -4.7406791 -4.6558224 -0.3125980 0.0361768 0.3432129
external PRESSURE = -4.6746758 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.151E+03 0.555E+02 0.357E+02 -.163E+03 -.619E+02 -.764E+00 0.113E+02 0.645E+01 0.114E-03 -.351E-03 -.119E-03
-.155E+02 -.420E+02 0.127E+03 -.320E-01 0.387E+02 -.138E+03 0.156E+02 0.334E+01 0.110E+02 -.133E-04 0.110E-03 -.368E-04
0.461E+02 0.819E+02 -.152E+03 -.403E+02 -.892E+02 0.168E+03 -.576E+01 0.720E+01 -.156E+02 -.470E-03 0.283E-03 0.336E-03
-.667E+01 -.175E+03 -.198E+02 0.394E+02 0.190E+03 0.335E+02 -.325E+02 -.152E+02 -.133E+02 0.528E-04 0.791E-03 0.287E-03
0.941E+02 0.145E+03 0.445E+01 -.966E+02 -.148E+03 -.500E+01 0.257E+01 0.265E+01 0.487E+00 0.350E-04 -.221E-04 0.467E-04
-.154E+03 0.660E+02 0.300E+02 0.158E+03 -.667E+02 -.300E+02 -.401E+01 0.661E+00 0.630E-01 -.895E-04 -.801E-04 0.403E-05
0.943E+02 -.489E+02 -.136E+03 -.965E+02 0.506E+02 0.137E+03 0.227E+01 -.153E+01 -.202E+01 -.189E-03 0.309E-03 0.748E-04
-.489E+02 -.141E+03 0.442E+02 0.498E+02 0.144E+03 -.442E+02 -.986E+00 -.339E+01 0.317E-01 -.126E-03 0.111E-03 0.136E-04
0.305E+01 0.457E+02 -.206E+02 -.267E+01 -.485E+02 0.221E+02 -.381E+00 0.285E+01 -.145E+01 -.653E-04 -.150E-03 0.333E-04
0.437E+02 0.160E+02 0.277E+02 -.463E+02 -.160E+02 -.296E+02 0.246E+01 -.916E-02 0.197E+01 -.105E-03 -.171E-04 -.146E-04
-.295E+02 0.288E+02 0.348E+02 0.307E+02 -.305E+02 -.371E+02 -.126E+01 0.173E+01 0.234E+01 0.568E-04 -.836E-04 -.318E-05
-.441E+02 0.141E+01 -.272E+02 0.461E+02 -.913E+00 0.295E+02 -.208E+01 -.515E+00 -.226E+01 0.863E-04 -.902E-05 0.361E-04
0.494E+02 -.639E+01 -.136E+02 -.527E+02 0.645E+01 0.136E+02 0.315E+01 -.926E-01 -.288E-01 -.655E-04 0.443E-04 0.395E-04
-.763E+01 -.141E+02 -.470E+02 0.897E+01 0.148E+02 0.499E+02 -.134E+01 -.714E+00 -.287E+01 -.423E-04 0.781E-04 0.530E-04
0.243E+02 -.299E+02 0.195E+02 -.270E+02 0.314E+02 -.202E+02 0.267E+01 -.141E+01 0.720E+00 -.474E-04 0.917E-04 0.191E-04
-.290E+02 -.187E+02 0.299E+02 0.311E+02 0.193E+02 -.322E+02 -.210E+01 -.583E+00 0.222E+01 0.191E-04 0.736E-04 -.513E-04
-.239E+02 -.274E+02 -.241E+02 0.250E+02 0.285E+02 0.269E+02 -.108E+01 -.108E+01 -.273E+01 -.403E-04 0.719E-04 0.216E-04
0.583E+02 -.365E+02 0.757E+02 -.629E+02 0.383E+02 -.831E+02 0.440E+01 -.172E+01 0.710E+01 0.284E-04 0.614E-04 0.127E-03
-----------------------------------------------------------------------------------------------
0.192E+02 -.356E+01 0.801E+01 -.711E-13 -.284E-13 0.568E-13 -.192E+02 0.356E+01 -.800E+01 -.861E-03 0.131E-02 0.867E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56127 2.67030 4.89934 0.100832 0.047926 -0.003836
5.34192 4.94646 3.68446 0.026474 -0.019992 0.005298
3.04112 3.52067 6.98726 0.043636 -0.056324 -0.016326
3.12477 6.18228 6.31306 0.227946 -0.120457 0.367249
3.23532 2.38739 5.81933 0.059219 -0.004978 -0.067039
5.83334 3.50753 4.29895 0.051200 -0.032512 0.005592
2.56102 5.04230 7.37999 0.022069 0.143374 -0.119217
5.64177 6.56970 3.61609 -0.035254 -0.065098 0.029376
3.40813 1.07355 6.48799 -0.003774 -0.004660 0.015955
2.06685 2.39753 4.89872 -0.087250 -0.004971 0.005382
6.42724 2.69462 3.20075 -0.055659 0.021020 0.035594
6.83166 3.75781 5.38212 -0.045752 -0.018332 0.009411
1.07443 5.08388 7.38918 -0.082111 -0.029245 0.046674
3.16946 5.36851 8.69016 0.004461 0.019046 0.009944
4.35625 7.24150 3.27860 -0.017989 0.049380 0.004109
6.64816 6.84701 2.55271 0.008489 0.013284 -0.065661
6.16938 7.07965 4.91315 -0.008704 -0.007974 0.038887
2.60875 6.35451 5.51874 -0.207834 0.070514 -0.301393
-----------------------------------------------------------------------------------
total drift: -0.000953 -0.004814 0.001904
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4115119317 eV
energy without entropy= -90.4332186774 energy(sigma->0) = -90.41874751
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.984 0.004 4.220
2 1.235 2.972 0.005 4.211
3 1.236 2.977 0.005 4.217
4 1.245 2.948 0.011 4.203
5 0.670 0.958 0.311 1.940
6 0.668 0.957 0.310 1.935
7 0.675 0.962 0.299 1.936
8 0.688 0.978 0.202 1.868
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.496
User time (sec): 158.588
System time (sec): 0.908
Elapsed time (sec): 159.679
Maximum memory used (kb): 890252.
Average memory used (kb): N/A
Minor page faults: 179550
Major page faults: 0
Voluntary context switches: 4094