iterations/neb0_image09_iter126_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 02:21:28
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 0.472 0.215 0.494- 6 1.64 5 1.64
2 0.562 0.452 0.401- 8 1.64 6 1.64
3 0.327 0.353 0.677- 7 1.65 5 1.65
4 0.371 0.582 0.540- 7 1.64 8 1.64
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.508 0.599 0.452- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.339 0.101 0.678- 5 1.48
10 0.218 0.211 0.493- 5 1.49
11 0.659 0.231 0.325- 6 1.48
12 0.703 0.307 0.556- 6 1.49
13 0.151 0.539 0.657- 7 1.49
14 0.352 0.574 0.796- 7 1.49
15 0.323 0.885 0.416- 18 0.76
16 0.476 0.678 0.330- 8 1.48
17 0.612 0.665 0.536- 8 1.49
18 0.303 0.853 0.481- 15 0.76
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)
0.471912880 0.214572700 0.494087620
0.562345980 0.452156420 0.400526400
0.326786990 0.352746250 0.676745310
0.370531050 0.582238550 0.540082020
0.335049700 0.216211490 0.585025030
0.603656840 0.299214030 0.444558120
0.297355840 0.514574660 0.670844890
0.508150460 0.598748020 0.451516540
0.338653170 0.100524940 0.677801530
0.217795330 0.210705850 0.493363820
0.658917840 0.230815890 0.324923530
0.702531660 0.307191040 0.556103170
0.151296380 0.538745270 0.657072900
0.351829380 0.573978230 0.795876130
0.322557800 0.885063850 0.415775530
0.475829040 0.677586890 0.330057590
0.612343760 0.664849040 0.535620690
0.302542040 0.852594870 0.481077150
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)
0.47191288 0.21457270 0.49408762
0.56234598 0.45215642 0.40052640
0.32678699 0.35274625 0.67674531
0.37053105 0.58223855 0.54008202
0.33504970 0.21621149 0.58502503
0.60365684 0.29921403 0.44455812
0.29735584 0.51457466 0.67084489
0.50815046 0.59874802 0.45151654
0.33865317 0.10052494 0.67780153
0.21779533 0.21070585 0.49336382
0.65891784 0.23081589 0.32492353
0.70253166 0.30719104 0.55610317
0.15129638 0.53874527 0.65707290
0.35182938 0.57397823 0.79587613
0.32255780 0.88506385 0.41577553
0.47582904 0.67758689 0.33005759
0.61234376 0.66484904 0.53562069
0.30254204 0.85259487 0.48107715
position of ions in cartesian coordinates (Angst):
4.71912880 2.14572700 4.94087620
5.62345980 4.52156420 4.00526400
3.26786990 3.52746250 6.76745310
3.70531050 5.82238550 5.40082020
3.35049700 2.16211490 5.85025030
6.03656840 2.99214030 4.44558120
2.97355840 5.14574660 6.70844890
5.08150460 5.98748020 4.51516540
3.38653170 1.00524940 6.77801530
2.17795330 2.10705850 4.93363820
6.58917840 2.30815890 3.24923530
7.02531660 3.07191040 5.56103170
1.51296380 5.38745270 6.57072900
3.51829380 5.73978230 7.95876130
3.22557800 8.85063850 4.15775530
4.75829040 6.77586890 3.30057590
6.12343760 6.64849040 5.35620690
3.02542040 8.52594870 4.81077150
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743823E+03 (-0.1427974E+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 = 1074.53913768
-Hartree energ DENC = -2866.21711566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01901675
eigenvalues EBANDS = -266.74949589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.38234742 eV
energy without entropy = 374.36333067 energy(sigma->0) = 374.37600850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719248E+03 (-0.3596153E+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 = 1074.53913768
-Hartree energ DENC = -2866.21711566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00375079
eigenvalues EBANDS = -638.65899198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.45758537 eV
energy without entropy = 2.45383458 energy(sigma->0) = 2.45633511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9914255E+02 (-0.9880605E+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 = 1074.53913768
-Hartree energ DENC = -2866.21711566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438357
eigenvalues EBANDS = -737.81217972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68496959 eV
energy without entropy = -96.69935316 energy(sigma->0) = -96.68976411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4537785E+01 (-0.4528245E+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 = 1074.53913768
-Hartree energ DENC = -2866.21711566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01853215
eigenvalues EBANDS = -742.35411371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22275500 eV
energy without entropy = -101.24128715 energy(sigma->0) = -101.22893239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8960163E-01 (-0.8956265E-01)
number of electron 50.0000043 magnetization
augmentation part 2.6983882 magnetization
Broyden mixing:
rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01
rms(prec ) = 0.27697E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -2866.21711566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06598655
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01820164
eigenvalues EBANDS = -742.44338484
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31235664 eV
energy without entropy = -101.33055828 energy(sigma->0) = -101.31842385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8645505E+01 (-0.3087371E+01)
number of electron 50.0000035 magnetization
augmentation part 2.1299366 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -2968.11262008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89243943
PAW double counting = 3153.63335180 -3092.02182210
entropy T*S EENTRO = 0.01715055
eigenvalues EBANDS = -637.24963970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66685123 eV
energy without entropy = -92.68400178 energy(sigma->0) = -92.67256808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8627111E+00 (-0.1708863E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0439155 magnetization
Broyden mixing:
rms(total) = 0.47948E+00 rms(broyden)= 0.47941E+00
rms(prec ) = 0.58342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1135 1.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -2994.42022515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06383013
PAW double counting = 4866.00884990 -4804.52085680
entropy T*S EENTRO = 0.01523838
eigenvalues EBANDS = -612.12526545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80414012 eV
energy without entropy = -91.81937851 energy(sigma->0) = -91.80921958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3758969E+00 (-0.5432124E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0628585 magnetization
Broyden mixing:
rms(total) = 0.16307E+00 rms(broyden)= 0.16306E+00
rms(prec ) = 0.22236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1945 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3010.05364490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36392168
PAW double counting = 5633.73586698 -5572.25833249
entropy T*S EENTRO = 0.01407565
eigenvalues EBANDS = -597.40441899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42824320 eV
energy without entropy = -91.44231885 energy(sigma->0) = -91.43293509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8223860E-01 (-0.1308086E-01)
number of electron 50.0000035 magnetization
augmentation part 2.0650729 magnetization
Broyden mixing:
rms(total) = 0.42326E-01 rms(broyden)= 0.42304E-01
rms(prec ) = 0.85708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5800
2.4415 1.0966 1.0966 1.6853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3025.85693691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36731690
PAW double counting = 5934.63893836 -5873.21410226
entropy T*S EENTRO = 0.01404189
eigenvalues EBANDS = -582.46955146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34600460 eV
energy without entropy = -91.36004649 energy(sigma->0) = -91.35068523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8768770E-02 (-0.4551667E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0544047 magnetization
Broyden mixing:
rms(total) = 0.30322E-01 rms(broyden)= 0.30310E-01
rms(prec ) = 0.53394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
2.4852 2.4852 0.9528 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3035.80682467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75709799
PAW double counting = 5947.72892957 -5886.31920089
entropy T*S EENTRO = 0.01435235
eigenvalues EBANDS = -572.88587905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33723583 eV
energy without entropy = -91.35158819 energy(sigma->0) = -91.34201995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.4448008E-02 (-0.1297797E-02)
number of electron 50.0000035 magnetization
augmentation part 2.0618398 magnetization
Broyden mixing:
rms(total) = 0.14343E-01 rms(broyden)= 0.14334E-01
rms(prec ) = 0.29971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6635
2.8133 1.9462 1.9462 0.9529 1.1611 1.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3037.00289591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66092332
PAW double counting = 5865.97019545 -5804.51257056
entropy T*S EENTRO = 0.01429308
eigenvalues EBANDS = -571.64591809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34168384 eV
energy without entropy = -91.35597693 energy(sigma->0) = -91.34644820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2906091E-02 (-0.2923797E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0619695 magnetization
Broyden mixing:
rms(total) = 0.10904E-01 rms(broyden)= 0.10903E-01
rms(prec ) = 0.19194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
3.6525 2.5573 2.0003 0.9741 1.0264 1.1478 1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3040.08489654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76399961
PAW double counting = 5883.91190579 -5822.45229559
entropy T*S EENTRO = 0.01425961
eigenvalues EBANDS = -568.67185167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34458993 eV
energy without entropy = -91.35884954 energy(sigma->0) = -91.34934313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3825779E-02 (-0.1464984E-03)
number of electron 50.0000035 magnetization
augmentation part 2.0596071 magnetization
Broyden mixing:
rms(total) = 0.44417E-02 rms(broyden)= 0.44386E-02
rms(prec ) = 0.88583E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8644
4.3654 2.5430 2.1864 1.5019 0.9531 1.0451 1.1601 1.1601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3041.68818463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77782764
PAW double counting = 5884.14182683 -5822.68291007
entropy T*S EENTRO = 0.01429946
eigenvalues EBANDS = -567.08556382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34841571 eV
energy without entropy = -91.36271517 energy(sigma->0) = -91.35318220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3460304E-02 (-0.6519418E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0592273 magnetization
Broyden mixing:
rms(total) = 0.33876E-02 rms(broyden)= 0.33853E-02
rms(prec ) = 0.55083E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9045
5.4316 2.6538 2.3394 1.5121 0.9146 1.0688 1.0688 1.0755 1.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3042.30209966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78430626
PAW double counting = 5890.68669762 -5829.22884907
entropy T*S EENTRO = 0.01433593
eigenvalues EBANDS = -566.48055597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35187601 eV
energy without entropy = -91.36621195 energy(sigma->0) = -91.35665466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1237997E-02 (-0.1266343E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0588007 magnetization
Broyden mixing:
rms(total) = 0.33503E-02 rms(broyden)= 0.33499E-02
rms(prec ) = 0.47519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9650
6.0894 2.7539 2.3276 1.9090 1.2089 1.2089 0.9548 0.9548 1.1213 1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3042.49807717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78921855
PAW double counting = 5892.09896339 -5830.64254128
entropy T*S EENTRO = 0.01431931
eigenvalues EBANDS = -566.28928569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35311401 eV
energy without entropy = -91.36743332 energy(sigma->0) = -91.35788712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1386303E-02 (-0.3460625E-04)
number of electron 50.0000035 magnetization
augmentation part 2.0598914 magnetization
Broyden mixing:
rms(total) = 0.19266E-02 rms(broyden)= 0.19239E-02
rms(prec ) = 0.27154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
6.9024 3.2507 2.5478 1.9550 1.1579 1.1579 1.2441 0.9574 0.9574 1.0372
1.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3042.34451370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77512973
PAW double counting = 5885.05261237 -5823.59354130
entropy T*S EENTRO = 0.01429098
eigenvalues EBANDS = -566.43276726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35450031 eV
energy without entropy = -91.36879130 energy(sigma->0) = -91.35926398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3386518E-03 (-0.5580056E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0598854 magnetization
Broyden mixing:
rms(total) = 0.12122E-02 rms(broyden)= 0.12119E-02
rms(prec ) = 0.16125E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9848
7.0449 3.3767 2.5678 2.1744 1.5035 1.0666 1.0666 1.1276 1.1276 0.9303
0.9303 0.9015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3042.35669746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77538413
PAW double counting = 5886.38255142 -5824.92404616
entropy T*S EENTRO = 0.01430687
eigenvalues EBANDS = -566.42062664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35483897 eV
energy without entropy = -91.36914583 energy(sigma->0) = -91.35960792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2453773E-03 (-0.4645682E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0598860 magnetization
Broyden mixing:
rms(total) = 0.11238E-02 rms(broyden)= 0.11233E-02
rms(prec ) = 0.14024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0260
7.2855 4.0700 2.5497 2.4744 1.7850 1.1553 1.1553 1.0769 1.0769 0.9128
0.9128 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3042.30892075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77290966
PAW double counting = 5885.52766512 -5824.06883148
entropy T*S EENTRO = 0.01431266
eigenvalues EBANDS = -566.46650842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35508434 eV
energy without entropy = -91.36939700 energy(sigma->0) = -91.35985523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9221962E-04 (-0.1074547E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0597114 magnetization
Broyden mixing:
rms(total) = 0.55367E-03 rms(broyden)= 0.55351E-03
rms(prec ) = 0.71915E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0243
7.5952 4.3103 2.7309 2.3906 1.8861 1.0221 1.0221 1.1608 1.1608 1.0746
1.0746 0.9449 0.9835 0.9835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3042.32131451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77414816
PAW double counting = 5886.60702618 -5825.14869140
entropy T*S EENTRO = 0.01431203
eigenvalues EBANDS = -566.45494589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35517656 eV
energy without entropy = -91.36948859 energy(sigma->0) = -91.35994724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3246425E-04 (-0.1062781E-05)
number of electron 50.0000035 magnetization
augmentation part 2.0595631 magnetization
Broyden mixing:
rms(total) = 0.22459E-03 rms(broyden)= 0.22391E-03
rms(prec ) = 0.31288E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0275
7.7814 4.5559 2.6753 2.6753 1.7439 1.7439 0.9978 0.9978 1.1589 1.1589
1.1075 1.1075 0.9005 0.9038 0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3042.33386092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77509822
PAW double counting = 5886.88250561 -5825.42431964
entropy T*S EENTRO = 0.01430675
eigenvalues EBANDS = -566.44322792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35520903 eV
energy without entropy = -91.36951577 energy(sigma->0) = -91.35997794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.2052439E-04 (-0.4639339E-06)
number of electron 50.0000035 magnetization
augmentation part 2.0595935 magnetization
Broyden mixing:
rms(total) = 0.31126E-03 rms(broyden)= 0.31118E-03
rms(prec ) = 0.39077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0005
7.8719 4.7695 2.7377 2.7377 1.9937 1.7288 0.9973 0.9973 1.1804 1.1804
1.1005 1.1005 0.9150 0.9150 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3042.32368182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77452883
PAW double counting = 5886.75392458 -5825.29562745
entropy T*S EENTRO = 0.01430572
eigenvalues EBANDS = -566.45296829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35522955 eV
energy without entropy = -91.36953528 energy(sigma->0) = -91.35999813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3959170E-05 (-0.7742540E-07)
number of electron 50.0000035 magnetization
augmentation part 2.0595935 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.53913768
-Hartree energ DENC = -3042.32507345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77461954
PAW double counting = 5886.79382389 -5825.33552692
entropy T*S EENTRO = 0.01430663
eigenvalues EBANDS = -566.45167208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35523351 eV
energy without entropy = -91.36954014 energy(sigma->0) = -91.36000239
--------------------------------------------------------------------------------------------------------
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 -79.6953 2 -79.6944 3 -79.7312 4 -79.7401 5 -93.1421
6 -93.1339 7 -93.1707 8 -93.1442 9 -39.6869 10 -39.6629
11 -39.6908 12 -39.6363 13 -39.7069 14 -39.7047 15 -40.3653
16 -39.6697 17 -39.6657 18 -40.3750
E-fermi : -5.7272 XC(G=0): -2.5975 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3196 2.00000
2 -23.7960 2.00000
3 -23.7890 2.00000
4 -23.2431 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.763 20.570 0.052 0.026 -0.003 -0.066 -0.032 0.004
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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 85.43535 1240.33393 -251.23227 -64.83446 -56.44392 -732.10869
Hartree 793.22628 1691.80481 557.29240 -49.81321 -37.19008 -473.48006
E(xc) -204.57378 -203.99524 -204.66242 -0.02686 -0.10513 -0.64960
Local -1459.09936 -3492.29759 -891.39861 114.43520 89.71021 1180.44816
n-local 15.18864 14.50719 14.95062 -0.06303 0.35294 0.77724
augment 7.62262 6.96874 7.88408 0.02747 0.05769 0.79367
Kinetic 751.63365 732.44892 756.30804 0.08820 3.53106 24.12582
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0335444 -2.6961891 -3.3251073 -0.1866892 -0.0872264 -0.0934601
in kB -4.8602760 -4.3197731 -5.3274115 -0.2991091 -0.1397522 -0.1497397
external PRESSURE = -4.8358202 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
-----------------------------------------------------------------------------------------------
-.350E+02 0.187E+03 0.585E+02 0.359E+02 -.204E+03 -.668E+02 -.928E+00 0.168E+02 0.824E+01 0.412E-04 0.411E-03 0.359E-03
-.120E+03 -.419E+02 0.168E+03 0.122E+03 0.430E+02 -.187E+03 -.238E+01 -.118E+01 0.190E+02 0.203E-03 0.218E-03 -.647E-03
0.740E+02 0.555E+02 -.191E+03 -.699E+02 -.606E+02 0.210E+03 -.416E+01 0.513E+01 -.191E+02 -.400E-07 -.656E-04 0.767E-03
0.934E+02 -.156E+03 0.187E+02 -.106E+03 0.166E+03 -.272E+02 0.127E+02 -.993E+01 0.853E+01 -.168E-03 0.237E-03 -.495E-04
0.113E+03 0.140E+03 -.227E+02 -.116E+03 -.143E+03 0.227E+02 0.258E+01 0.231E+01 -.349E-01 -.109E-02 0.533E-03 0.120E-02
-.168E+03 0.781E+02 0.404E+02 0.171E+03 -.791E+02 -.403E+02 -.327E+01 0.980E+00 -.124E+00 0.855E-03 0.127E-02 -.561E-03
0.110E+03 -.897E+02 -.130E+03 -.111E+03 0.914E+02 0.132E+03 0.181E+01 -.165E+01 -.223E+01 0.281E-03 -.414E-03 -.130E-03
-.797E+02 -.153E+03 0.572E+02 0.814E+02 0.156E+03 -.579E+02 -.169E+01 -.291E+01 0.693E+00 -.149E-03 -.504E-03 -.363E-04
0.840E+01 0.406E+02 -.319E+02 -.832E+01 -.431E+02 0.340E+02 -.815E-01 0.251E+01 -.201E+01 -.776E-04 -.536E-04 0.103E-03
0.458E+02 0.164E+02 0.254E+02 -.483E+02 -.165E+02 -.274E+02 0.249E+01 0.127E+00 0.195E+01 -.114E-03 0.947E-05 0.354E-04
-.298E+02 0.257E+02 0.393E+02 0.310E+02 -.271E+02 -.419E+02 -.119E+01 0.148E+01 0.260E+01 0.846E-04 0.174E-04 -.112E-03
-.458E+02 0.716E+01 -.283E+02 0.478E+02 -.703E+01 0.306E+02 -.208E+01 -.169E+00 -.234E+01 0.949E-04 0.691E-04 0.491E-04
0.513E+02 -.150E+02 -.859E+01 -.544E+02 0.155E+02 0.828E+01 0.313E+01 -.520E+00 0.297E+00 -.282E-04 -.143E-04 0.449E-04
-.515E+01 -.246E+02 -.484E+02 0.632E+01 0.259E+02 0.511E+02 -.116E+01 -.127E+01 -.268E+01 0.154E-04 0.125E-04 0.517E-04
0.425E+01 -.127E+02 0.275E+02 -.300E+01 0.148E+02 -.316E+02 -.131E+01 -.212E+01 0.431E+01 0.271E-04 -.218E-04 0.270E-04
0.140E+01 -.322E+02 0.428E+02 -.210E+01 0.339E+02 -.454E+02 0.708E+00 -.171E+01 0.265E+01 0.147E-04 0.188E-04 -.497E-04
-.396E+02 -.321E+02 -.191E+02 0.417E+02 0.335E+02 0.208E+02 -.219E+01 -.140E+01 -.176E+01 -.765E-05 0.297E-05 0.127E-04
0.172E+02 -.171E+01 -.117E+02 -.185E+02 -.346E+00 0.159E+02 0.133E+01 0.216E+01 -.429E+01 0.394E-04 -.572E-05 0.181E-04
-----------------------------------------------------------------------------------------------
-.437E+01 -.869E+01 -.137E+02 -.284E-13 -.361E-14 -.870E-13 0.433E+01 0.866E+01 0.137E+02 0.226E-04 0.172E-02 0.108E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71913 2.14573 4.94088 -0.007097 -0.000173 0.020095
5.62346 4.52156 4.00526 0.009811 0.003085 0.020212
3.26787 3.52746 6.76745 0.005769 0.028139 0.002036
3.70531 5.82239 5.40082 -0.007946 -0.005784 0.027145
3.35050 2.16211 5.85025 0.008039 -0.016052 -0.001919
6.03657 2.99214 4.44558 0.021694 0.017059 -0.010614
2.97356 5.14575 6.70845 0.001118 -0.000982 -0.011274
5.08150 5.98748 4.51517 0.000452 0.004249 -0.044041
3.38653 1.00525 6.77802 0.005956 -0.016342 0.014586
2.17795 2.10706 4.93364 0.001948 -0.006626 -0.008741
6.58918 2.30816 3.24924 -0.001249 0.004814 0.022632
7.02532 3.07191 5.56103 -0.012796 -0.037986 -0.017947
1.51296 5.38745 6.57073 -0.001538 0.002154 -0.008884
3.51829 5.73978 7.95876 0.008321 -0.009096 -0.006789
3.22558 8.85064 4.15776 -0.054364 -0.031672 0.152028
4.75829 6.77587 3.30058 0.007624 0.000338 0.027876
6.12344 6.64849 5.35621 -0.014547 -0.035960 -0.024094
3.02542 8.52595 4.81077 0.028808 0.100833 -0.152308
-----------------------------------------------------------------------------------
total drift: -0.037904 -0.028644 -0.002698
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3552335113 eV
energy without entropy= -91.3695401449 energy(sigma->0) = -91.36000239
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.956 0.306 1.933
7 0.673 0.956 0.305 1.934
8 0.672 0.955 0.305 1.932
9 0.153 0.001 0.000 0.153
10 0.152 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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.296
User time (sec): 158.044
System time (sec): 1.252
Elapsed time (sec): 159.604
Maximum memory used (kb): 889252.
Average memory used (kb): N/A
Minor page faults: 172082
Major page faults: 0
Voluntary context switches: 4306