iterations/neb0_image07_iter246_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 07:59:24
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 0.476 0.222 0.499- 6 1.64 5 1.64
2 0.591 0.456 0.428- 8 1.64 6 1.64
3 0.312 0.351 0.671- 5 1.64 7 1.64
4 0.351 0.557 0.501- 7 1.64 8 1.66
5 0.336 0.214 0.584- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.615 0.296 0.455- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.291 0.512 0.647- 13 1.48 14 1.49 3 1.64 4 1.64
8 0.497 0.590 0.431- 16 1.49 17 1.49 2 1.64 4 1.66
9 0.342 0.101 0.680- 5 1.48
10 0.225 0.195 0.486- 5 1.49
11 0.660 0.233 0.328- 6 1.48
12 0.717 0.284 0.562- 6 1.49
13 0.147 0.546 0.647- 7 1.48
14 0.365 0.580 0.757- 7 1.49
15 0.339 0.929 0.503- 18 0.75
16 0.471 0.635 0.292- 8 1.49
17 0.564 0.695 0.513- 8 1.49
18 0.311 0.876 0.549- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.476238530 0.221902640 0.499222110
0.590645770 0.456079990 0.427849650
0.312155880 0.350749840 0.670683290
0.350681830 0.557056100 0.500591430
0.335819950 0.213573130 0.583785130
0.615171700 0.296267770 0.454684100
0.291155300 0.511999580 0.647075750
0.497154060 0.590288540 0.430894040
0.342278110 0.101260290 0.679740670
0.224818650 0.195417290 0.486201340
0.659673240 0.232827070 0.328358230
0.717385940 0.284390470 0.562093000
0.146920000 0.546404050 0.646661940
0.364854820 0.579587100 0.757158750
0.339120180 0.928521020 0.503105720
0.471095510 0.634966440 0.291678940
0.564199150 0.694998200 0.512621390
0.310717230 0.876228310 0.548652260
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)
0.47623853 0.22190264 0.49922211
0.59064577 0.45607999 0.42784965
0.31215588 0.35074984 0.67068329
0.35068183 0.55705610 0.50059143
0.33581995 0.21357313 0.58378513
0.61517170 0.29626777 0.45468410
0.29115530 0.51199958 0.64707575
0.49715406 0.59028854 0.43089404
0.34227811 0.10126029 0.67974067
0.22481865 0.19541729 0.48620134
0.65967324 0.23282707 0.32835823
0.71738594 0.28439047 0.56209300
0.14692000 0.54640405 0.64666194
0.36485482 0.57958710 0.75715875
0.33912018 0.92852102 0.50310572
0.47109551 0.63496644 0.29167894
0.56419915 0.69499820 0.51262139
0.31071723 0.87622831 0.54865226
position of ions in cartesian coordinates (Angst):
4.76238530 2.21902640 4.99222110
5.90645770 4.56079990 4.27849650
3.12155880 3.50749840 6.70683290
3.50681830 5.57056100 5.00591430
3.35819950 2.13573130 5.83785130
6.15171700 2.96267770 4.54684100
2.91155300 5.11999580 6.47075750
4.97154060 5.90288540 4.30894040
3.42278110 1.01260290 6.79740670
2.24818650 1.95417290 4.86201340
6.59673240 2.32827070 3.28358230
7.17385940 2.84390470 5.62093000
1.46920000 5.46404050 6.46661940
3.64854820 5.79587100 7.57158750
3.39120180 9.28521020 5.03105720
4.71095510 6.34966440 2.91678940
5.64199150 6.94998200 5.12621390
3.10717230 8.76228310 5.48652260
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1350
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) : 0.3721466E+03 (-0.1432859E+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 = 1100.30823114
-Hartree energ DENC = -2890.46892686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19774239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00202097
eigenvalues EBANDS = -270.61320454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.14663915 eV
energy without entropy = 372.14866011 energy(sigma->0) = 372.14731280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3682334E+03 (-0.3564114E+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 = 1100.30823114
-Hartree energ DENC = -2890.46892686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19774239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00848334
eigenvalues EBANDS = -638.85708436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.91326364 eV
energy without entropy = 3.90478030 energy(sigma->0) = 3.91043586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.1005021E+03 (-0.1001644E+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 = 1100.30823114
-Hartree energ DENC = -2890.46892686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19774239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01491441
eigenvalues EBANDS = -739.36558356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.58880450 eV
energy without entropy = -96.60371891 energy(sigma->0) = -96.59377597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4600632E+01 (-0.4589199E+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 = 1100.30823114
-Hartree energ DENC = -2890.46892686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19774239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01817597
eigenvalues EBANDS = -743.96947701
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.18943638 eV
energy without entropy = -101.20761235 energy(sigma->0) = -101.19549504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9129870E-01 (-0.9124136E-01)
number of electron 50.0000148 magnetization
augmentation part 2.6995460 magnetization
Broyden mixing:
rms(total) = 0.22772E+01 rms(broyden)= 0.22763E+01
rms(prec ) = 0.27790E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -2890.46892686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19774239
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01788750
eigenvalues EBANDS = -744.06048724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28073508 eV
energy without entropy = -101.29862258 energy(sigma->0) = -101.28669758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8667259E+01 (-0.3076502E+01)
number of electron 50.0000124 magnetization
augmentation part 2.1320759 magnetization
Broyden mixing:
rms(total) = 0.11920E+01 rms(broyden)= 0.11916E+01
rms(prec ) = 0.13242E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -2992.38059771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.02676148
PAW double counting = 3167.80191037 -3106.19732821
entropy T*S EENTRO = 0.01949559
eigenvalues EBANDS = -638.82710040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.61347654 eV
energy without entropy = -92.63297213 energy(sigma->0) = -92.61997507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8645297E+00 (-0.1736126E+00)
number of electron 50.0000121 magnetization
augmentation part 2.0453976 magnetization
Broyden mixing:
rms(total) = 0.48065E+00 rms(broyden)= 0.48059E+00
rms(prec ) = 0.58416E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
1.1149 1.4478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3019.16095893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21906455
PAW double counting = 4903.76397226 -4842.29063846
entropy T*S EENTRO = 0.01762959
eigenvalues EBANDS = -613.24139814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.74894679 eV
energy without entropy = -91.76657639 energy(sigma->0) = -91.75482332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3759926E+00 (-0.5412751E-01)
number of electron 50.0000123 magnetization
augmentation part 2.0649168 magnetization
Broyden mixing:
rms(total) = 0.16195E+00 rms(broyden)= 0.16194E+00
rms(prec ) = 0.22097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4738
2.1954 1.1130 1.1130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3034.81011630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51715191
PAW double counting = 5686.31596197 -5624.85546988
entropy T*S EENTRO = 0.01563195
eigenvalues EBANDS = -598.49949614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.37295416 eV
energy without entropy = -91.38858611 energy(sigma->0) = -91.37816481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8159306E-01 (-0.1310966E-01)
number of electron 50.0000123 magnetization
augmentation part 2.0666978 magnetization
Broyden mixing:
rms(total) = 0.42070E-01 rms(broyden)= 0.42050E-01
rms(prec ) = 0.85123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5763
2.4331 1.0968 1.0968 1.6784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3050.55159400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51514848
PAW double counting = 5989.74553415 -5928.33969588
entropy T*S EENTRO = 0.01524979
eigenvalues EBANDS = -583.61938596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29136110 eV
energy without entropy = -91.30661089 energy(sigma->0) = -91.29644436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9063555E-02 (-0.4098812E-02)
number of electron 50.0000122 magnetization
augmentation part 2.0566695 magnetization
Broyden mixing:
rms(total) = 0.29095E-01 rms(broyden)= 0.29084E-01
rms(prec ) = 0.52635E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
2.5004 2.5004 0.9591 1.1663 1.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3060.24941144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89219247
PAW double counting = 6002.87413444 -5941.48146614
entropy T*S EENTRO = 0.01581567
eigenvalues EBANDS = -574.27694487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28229754 eV
energy without entropy = -91.29811321 energy(sigma->0) = -91.28756943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4435119E-02 (-0.1249501E-02)
number of electron 50.0000122 magnetization
augmentation part 2.0637800 magnetization
Broyden mixing:
rms(total) = 0.14842E-01 rms(broyden)= 0.14833E-01
rms(prec ) = 0.30032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6464
2.7767 1.9017 1.9017 0.9636 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3061.87029636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81243103
PAW double counting = 5921.59236135 -5860.15317638
entropy T*S EENTRO = 0.01601151
eigenvalues EBANDS = -572.62744615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28673266 eV
energy without entropy = -91.30274417 energy(sigma->0) = -91.29206983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3021690E-02 (-0.2766770E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0626165 magnetization
Broyden mixing:
rms(total) = 0.86040E-02 rms(broyden)= 0.86031E-02
rms(prec ) = 0.17873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8006
3.6963 2.5178 2.1111 1.1530 1.1530 0.9529 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3064.89134067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92237661
PAW double counting = 5947.15481914 -5885.71751358
entropy T*S EENTRO = 0.01586313
eigenvalues EBANDS = -569.71734132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28975435 eV
energy without entropy = -91.30561748 energy(sigma->0) = -91.29504206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3690059E-02 (-0.1426863E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0616926 magnetization
Broyden mixing:
rms(total) = 0.52823E-02 rms(broyden)= 0.52805E-02
rms(prec ) = 0.96132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7404
3.7191 2.2998 2.2998 0.9391 1.1491 1.1491 1.1836 1.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3066.49016308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92686352
PAW double counting = 5939.17006626 -5877.72821406
entropy T*S EENTRO = 0.01589434
eigenvalues EBANDS = -568.13127373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29344441 eV
energy without entropy = -91.30933875 energy(sigma->0) = -91.29874252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3351158E-02 (-0.1050086E-03)
number of electron 50.0000122 magnetization
augmentation part 2.0627651 magnetization
Broyden mixing:
rms(total) = 0.52938E-02 rms(broyden)= 0.52914E-02
rms(prec ) = 0.78666E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8655
5.2051 2.5656 2.3541 1.4105 1.1253 1.1253 0.9067 1.0485 1.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3066.81261365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92115744
PAW double counting = 5941.67870934 -5880.23737686
entropy T*S EENTRO = 0.01620624
eigenvalues EBANDS = -567.80626042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29679557 eV
energy without entropy = -91.31300181 energy(sigma->0) = -91.30219765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1409918E-02 (-0.4340063E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0614958 magnetization
Broyden mixing:
rms(total) = 0.39096E-02 rms(broyden)= 0.39083E-02
rms(prec ) = 0.55433E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8593
5.8200 2.7412 2.0795 2.0795 1.1402 1.1402 0.9477 0.9477 0.8484 0.8484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3067.22110782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93251076
PAW double counting = 5947.54892698 -5886.11137151
entropy T*S EENTRO = 0.01615714
eigenvalues EBANDS = -567.40670337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29820549 eV
energy without entropy = -91.31436262 energy(sigma->0) = -91.30359120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8465985E-03 (-0.1843258E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0614137 magnetization
Broyden mixing:
rms(total) = 0.15323E-02 rms(broyden)= 0.15308E-02
rms(prec ) = 0.26347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9941
6.8254 3.1679 2.5344 1.9518 1.1805 1.1805 1.2175 1.0019 0.9344 0.9704
0.9704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3067.19023756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92592247
PAW double counting = 5945.12954666 -5883.69112818
entropy T*S EENTRO = 0.01607258
eigenvalues EBANDS = -567.43261039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29905208 eV
energy without entropy = -91.31512467 energy(sigma->0) = -91.30440961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.9386320E-03 (-0.1901226E-04)
number of electron 50.0000122 magnetization
augmentation part 2.0617609 magnetization
Broyden mixing:
rms(total) = 0.19252E-02 rms(broyden)= 0.19241E-02
rms(prec ) = 0.25071E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0024
7.1425 3.4580 2.5888 2.1383 1.6081 0.9842 0.9842 1.1471 1.1471 0.9604
0.9604 0.9097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3067.14450049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92306795
PAW double counting = 5944.42020766 -5882.98052047
entropy T*S EENTRO = 0.01598751
eigenvalues EBANDS = -567.47761522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29999072 eV
energy without entropy = -91.31597823 energy(sigma->0) = -91.30531989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2360959E-03 (-0.3817815E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0615695 magnetization
Broyden mixing:
rms(total) = 0.82394E-03 rms(broyden)= 0.82367E-03
rms(prec ) = 0.10332E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9871
7.1929 3.7871 2.4896 2.4896 1.7679 1.0313 1.0313 1.1304 1.1304 1.0226
1.0226 0.9299 0.8063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3067.13478795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92222816
PAW double counting = 5943.63041805 -5882.19070336
entropy T*S EENTRO = 0.01604618
eigenvalues EBANDS = -567.48681022
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30022681 eV
energy without entropy = -91.31627299 energy(sigma->0) = -91.30557554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.1018286E-03 (-0.2195352E-05)
number of electron 50.0000122 magnetization
augmentation part 2.0615751 magnetization
Broyden mixing:
rms(total) = 0.27598E-03 rms(broyden)= 0.27537E-03
rms(prec ) = 0.39321E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0050
7.5818 4.2764 2.6132 2.4795 1.8934 1.0440 1.0440 1.1397 1.1397 1.1637
0.9802 0.9802 0.9279 0.8066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3067.10964698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92097700
PAW double counting = 5942.97370712 -5881.53363017
entropy T*S EENTRO = 0.01605391
eigenvalues EBANDS = -567.51117186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30032864 eV
energy without entropy = -91.31638256 energy(sigma->0) = -91.30567995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.4299330E-04 (-0.3188151E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0615597 magnetization
Broyden mixing:
rms(total) = 0.18197E-03 rms(broyden)= 0.18189E-03
rms(prec ) = 0.26020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0183
7.7494 4.6066 2.6114 2.6114 2.0241 1.5260 1.0357 1.0357 1.1264 1.1264
1.0406 1.0406 0.9632 0.9632 0.8140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3067.10885294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92135577
PAW double counting = 5943.46901534 -5882.02914982
entropy T*S EENTRO = 0.01605426
eigenvalues EBANDS = -567.51217657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30037163 eV
energy without entropy = -91.31642589 energy(sigma->0) = -91.30572305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.2173945E-04 (-0.2008605E-06)
number of electron 50.0000122 magnetization
augmentation part 2.0615553 magnetization
Broyden mixing:
rms(total) = 0.14756E-03 rms(broyden)= 0.14754E-03
rms(prec ) = 0.19259E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0397
7.9196 4.9101 2.9204 2.5530 2.0424 1.9102 1.0373 1.0373 1.1468 1.1468
1.2402 1.1013 0.9721 0.9721 0.9159 0.8096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3067.11241521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92160014
PAW double counting = 5943.60539077 -5882.16567299
entropy T*S EENTRO = 0.01605159
eigenvalues EBANDS = -567.50873001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30039337 eV
energy without entropy = -91.31644497 energy(sigma->0) = -91.30574390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6871147E-05 (-0.9102796E-07)
number of electron 50.0000122 magnetization
augmentation part 2.0615553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1100.30823114
-Hartree energ DENC = -3067.11390379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92166660
PAW double counting = 5943.59666372 -5882.15699984
entropy T*S EENTRO = 0.01604654
eigenvalues EBANDS = -567.50725581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30040024 eV
energy without entropy = -91.31644678 energy(sigma->0) = -91.30574909
--------------------------------------------------------------------------------------------------------
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 -79.7342 2 -79.7565 3 -79.6957 4 -79.7120 5 -93.1001
6 -93.1542 7 -93.1123 8 -93.1713 9 -39.6647 10 -39.6328
11 -39.6719 12 -39.6732 13 -39.7118 14 -39.6805 15 -40.5676
16 -39.7365 17 -39.6939 18 -40.5528
E-fermi : -5.7243 XC(G=0): -2.5782 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3564 2.00000
2 -23.8342 2.00000
3 -23.7956 2.00000
4 -23.2610 2.00000
5 -14.2925 2.00000
6 -13.0904 2.00000
7 -13.0357 2.00000
8 -11.0746 2.00000
9 -10.3476 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 309.90380 1195.56597 -405.16361 -89.89944 -150.86484 -679.03956
Hartree 969.51402 1655.44245 442.15536 -63.68232 -95.21366 -442.38706
E(xc) -204.60160 -204.14433 -204.98544 0.00727 -0.18826 -0.60294
Local -1855.15019 -3410.58666 -627.81303 153.38833 238.18393 1098.39122
n-local 14.70852 14.74039 15.61592 -0.47820 0.57213 1.02344
augment 7.49210 6.98279 7.95720 0.07320 0.18286 0.68515
Kinetic 747.85838 732.89013 762.04568 0.43133 7.55161 21.63933
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7419016 -1.5762171 -2.6548666 -0.1598471 0.2237648 -0.2904200
in kB -4.3930126 -2.5253793 -4.2535671 -0.2561033 0.3585109 -0.4653043
external PRESSURE = -3.7239863 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
-----------------------------------------------------------------------------------------------
-.396E+02 0.178E+03 0.555E+02 0.395E+02 -.191E+03 -.636E+02 0.226E-01 0.129E+02 0.814E+01 0.689E-04 -.219E-03 0.218E-04
-.179E+03 -.619E+02 0.974E+02 0.193E+03 0.666E+02 -.103E+03 -.136E+02 -.464E+01 0.583E+01 0.264E-04 0.874E-04 -.105E-03
0.951E+02 0.489E+02 -.201E+03 -.952E+02 -.536E+02 0.222E+03 0.705E-01 0.471E+01 -.216E+02 -.206E-03 -.547E-04 0.657E-03
0.128E+03 -.131E+03 0.821E+02 -.145E+03 0.133E+03 -.975E+02 0.165E+02 -.259E+01 0.152E+02 0.273E-04 0.214E-03 0.659E-04
0.104E+03 0.147E+03 -.225E+02 -.106E+03 -.149E+03 0.229E+02 0.253E+01 0.247E+01 -.426E+00 -.176E-03 0.195E-03 0.355E-03
-.166E+03 0.867E+02 0.389E+02 0.170E+03 -.883E+02 -.393E+02 -.303E+01 0.165E+01 0.399E+00 0.684E-04 0.700E-04 -.540E-04
0.103E+03 -.106E+03 -.125E+03 -.104E+03 0.108E+03 0.127E+03 0.966E+00 -.206E+01 -.187E+01 -.276E-04 -.290E-03 0.311E-03
-.558E+02 -.158E+03 0.832E+02 0.565E+02 0.161E+03 -.839E+02 -.937E+00 -.307E+01 0.805E+00 0.666E-04 0.738E-04 -.466E-04
0.676E+01 0.394E+02 -.341E+02 -.658E+01 -.419E+02 0.363E+02 -.132E+00 0.248E+01 -.211E+01 -.245E-04 -.300E-04 0.370E-04
0.436E+02 0.199E+02 0.275E+02 -.459E+02 -.203E+02 -.296E+02 0.236E+01 0.390E+00 0.207E+01 -.200E-04 -.598E-05 0.249E-04
-.272E+02 0.254E+02 0.418E+02 0.283E+02 -.268E+02 -.446E+02 -.955E+00 0.138E+01 0.275E+01 0.107E-04 -.191E-04 -.383E-04
-.442E+02 0.121E+02 -.279E+02 0.464E+02 -.124E+02 0.303E+02 -.219E+01 0.240E+00 -.229E+01 0.208E-04 0.506E-05 0.244E-04
0.498E+02 -.185E+02 -.116E+02 -.530E+02 0.192E+02 0.116E+02 0.313E+01 -.756E+00 0.196E-01 0.961E-05 -.176E-04 0.591E-04
-.104E+02 -.286E+02 -.466E+02 0.120E+02 0.301E+02 0.490E+02 -.157E+01 -.142E+01 -.237E+01 -.182E-04 0.516E-05 0.462E-04
-.287E+00 -.709E+01 0.164E+02 0.223E+01 0.106E+02 -.195E+02 -.193E+01 -.352E+01 0.308E+01 0.170E-04 -.349E-04 0.375E-04
0.232E+01 -.253E+02 0.489E+02 -.289E+01 0.263E+02 -.519E+02 0.569E+00 -.964E+00 0.301E+01 0.984E-05 0.348E-04 -.316E-04
-.287E+02 -.409E+02 -.156E+02 0.302E+02 0.431E+02 0.173E+02 -.141E+01 -.224E+01 -.175E+01 -.333E-04 0.351E-04 -.755E-05
0.166E+02 0.104E+02 -.134E+02 -.185E+02 -.140E+02 0.165E+02 0.193E+01 0.353E+01 -.309E+01 0.444E-04 0.218E-04 0.826E-05
-----------------------------------------------------------------------------------------------
-.236E+01 -.846E+01 -.579E+01 -.320E-13 0.586E-13 0.426E-13 0.233E+01 0.848E+01 0.580E+01 -.135E-03 0.706E-04 0.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76239 2.21903 4.99222 -0.017392 -0.105130 0.053042
5.90646 4.56080 4.27850 0.064965 0.050835 -0.029713
3.12156 3.50750 6.70683 -0.076762 0.058090 0.027930
3.50682 5.57056 5.00591 0.194056 0.088955 -0.141017
3.35820 2.13573 5.83785 -0.020310 -0.033007 -0.035980
6.15172 2.96268 4.54684 0.005616 -0.005547 -0.035657
2.91155 5.12000 6.47076 -0.042225 0.058214 0.117399
4.97154 5.90289 4.30894 -0.253127 0.036744 0.090448
3.42278 1.01260 6.79741 0.050417 -0.001224 0.088271
2.24819 1.95417 4.86201 0.007553 -0.012729 -0.024895
6.59673 2.32827 3.28358 0.054896 -0.015780 -0.055476
7.17386 2.84390 5.62093 -0.007166 -0.050224 0.033572
1.46920 5.46404 6.46662 -0.063278 -0.033109 0.024047
3.64855 5.79587 7.57159 0.008561 0.084029 0.002234
3.39120 9.28521 5.03106 0.016934 -0.052141 -0.074138
4.71096 6.34966 2.91679 0.005476 -0.000852 0.005929
5.64199 6.94998 5.12621 0.091794 -0.009732 -0.034220
3.10717 8.76228 5.48652 -0.020009 -0.057393 -0.011776
-----------------------------------------------------------------------------------
total drift: -0.026728 0.017230 0.013921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3004002447 eV
energy without entropy= -91.3164467807 energy(sigma->0) = -91.30574909
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.220
2 1.233 2.983 0.005 4.221
3 1.239 2.972 0.005 4.216
4 1.239 2.964 0.005 4.209
5 0.674 0.960 0.309 1.944
6 0.671 0.958 0.312 1.941
7 0.675 0.963 0.306 1.945
8 0.673 0.955 0.304 1.933
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.75 1.25 26.17
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.712
User time (sec): 158.904
System time (sec): 0.808
Elapsed time (sec): 159.869
Maximum memory used (kb): 893000.
Average memory used (kb): N/A
Minor page faults: 162597
Major page faults: 0
Voluntary context switches: 3213