./iterations/neb0_image09_iter61_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:19:23
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 0.212 0.494- 6 1.64 5 1.64
2 0.560 0.452 0.402- 8 1.64 6 1.64
3 0.329 0.355 0.675- 7 1.65 5 1.65
4 0.368 0.586 0.539- 8 1.64 7 1.65
5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.296 0.516 0.669- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.506 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.340 0.103 0.682- 5 1.48
10 0.218 0.209 0.496- 5 1.49
11 0.659 0.232 0.325- 6 1.48
12 0.702 0.307 0.556- 6 1.49
13 0.150 0.538 0.656- 7 1.49
14 0.351 0.577 0.794- 7 1.49
15 0.324 0.878 0.413- 18 0.75
16 0.477 0.678 0.329- 8 1.48
17 0.610 0.664 0.536- 8 1.49
18 0.307 0.852 0.482- 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)
0.472365890 0.212182920 0.494374780
0.560030850 0.451599790 0.402216030
0.329294540 0.355209010 0.674543660
0.368073920 0.585579520 0.538513990
0.336204260 0.216231390 0.586444180
0.603041640 0.298832500 0.445058130
0.296415550 0.516321540 0.669456210
0.506435350 0.598987430 0.451282180
0.340403160 0.102680910 0.682038810
0.217998800 0.208922010 0.496058880
0.658632040 0.231912080 0.324878520
0.702064010 0.307191640 0.556251280
0.150101650 0.538343420 0.655551860
0.351077550 0.576866910 0.793714690
0.323590620 0.877774810 0.413248270
0.476522930 0.677781490 0.329192730
0.610448700 0.663845780 0.536205870
0.307384710 0.852254800 0.482027930
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)
0.47236589 0.21218292 0.49437478
0.56003085 0.45159979 0.40221603
0.32929454 0.35520901 0.67454366
0.36807392 0.58557952 0.53851399
0.33620426 0.21623139 0.58644418
0.60304164 0.29883250 0.44505813
0.29641555 0.51632154 0.66945621
0.50643535 0.59898743 0.45128218
0.34040316 0.10268091 0.68203881
0.21799880 0.20892201 0.49605888
0.65863204 0.23191208 0.32487852
0.70206401 0.30719164 0.55625128
0.15010165 0.53834342 0.65555186
0.35107755 0.57686691 0.79371469
0.32359062 0.87777481 0.41324827
0.47652293 0.67778149 0.32919273
0.61044870 0.66384578 0.53620587
0.30738471 0.85225480 0.48202793
position of ions in cartesian coordinates (Angst):
4.72365890 2.12182920 4.94374780
5.60030850 4.51599790 4.02216030
3.29294540 3.55209010 6.74543660
3.68073920 5.85579520 5.38513990
3.36204260 2.16231390 5.86444180
6.03041640 2.98832500 4.45058130
2.96415550 5.16321540 6.69456210
5.06435350 5.98987430 4.51282180
3.40403160 1.02680910 6.82038810
2.17998800 2.08922010 4.96058880
6.58632040 2.31912080 3.24878520
7.02064010 3.07191640 5.56251280
1.50101650 5.38343420 6.55551860
3.51077550 5.76866910 7.93714690
3.23590620 8.77774810 4.13248270
4.76522930 6.77781490 3.29192730
6.10448700 6.63845780 5.36205870
3.07384710 8.52254800 4.82027930
--------------------------------------------------------------------------------------------------------
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 1346
Maximum index for augmentation-charges 4067 (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) : 0.3747231E+03 (-0.1428103E+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 = 1079.15940116
-Hartree energ DENC = -2870.53632408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08964172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01642200
eigenvalues EBANDS = -266.73086589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.72309291 eV
energy without entropy = 374.70667090 energy(sigma->0) = 374.71761890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3721851E+03 (-0.3598145E+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 = 1079.15940116
-Hartree energ DENC = -2870.53632408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08964172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00530979
eigenvalues EBANDS = -638.90482565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.53802092 eV
energy without entropy = 2.53271114 energy(sigma->0) = 2.53625099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9923376E+02 (-0.9889743E+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 = 1079.15940116
-Hartree energ DENC = -2870.53632408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08964172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01428703
eigenvalues EBANDS = -738.14756177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69573796 eV
energy without entropy = -96.71002498 energy(sigma->0) = -96.70050030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4536559E+01 (-0.4527337E+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 = 1079.15940116
-Hartree energ DENC = -2870.53632408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08964172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01823260
eigenvalues EBANDS = -742.68806636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23229698 eV
energy without entropy = -101.25052957 energy(sigma->0) = -101.23837451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8992765E-01 (-0.8988882E-01)
number of electron 49.9999986 magnetization
augmentation part 2.6985023 magnetization
Broyden mixing:
rms(total) = 0.22685E+01 rms(broyden)= 0.22677E+01
rms(prec ) = 0.27718E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -2870.53632408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08964172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01792125
eigenvalues EBANDS = -742.77768267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32222462 eV
energy without entropy = -101.34014588 energy(sigma->0) = -101.32819837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8654729E+01 (-0.3085432E+01)
number of electron 49.9999987 magnetization
augmentation part 2.1303749 magnetization
Broyden mixing:
rms(total) = 0.11900E+01 rms(broyden)= 0.11897E+01
rms(prec ) = 0.13225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -2972.48754069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.91709800
PAW double counting = 3155.46927709 -3093.85888370
entropy T*S EENTRO = 0.01654615
eigenvalues EBANDS = -637.51854457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66749537 eV
energy without entropy = -92.68404152 energy(sigma->0) = -92.67301076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8671031E+00 (-0.1720751E+00)
number of electron 49.9999987 magnetization
augmentation part 2.0441497 magnetization
Broyden mixing:
rms(total) = 0.47965E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.58379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1143 1.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -2998.94461408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09614222
PAW double counting = 4871.83920822 -4810.35382072
entropy T*S EENTRO = 0.01480382
eigenvalues EBANDS = -612.24666412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80039230 eV
energy without entropy = -91.81519612 energy(sigma->0) = -91.80532691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3774613E+00 (-0.5453171E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0631889 magnetization
Broyden mixing:
rms(total) = 0.16276E+00 rms(broyden)= 0.16275E+00
rms(prec ) = 0.22230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1944 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3014.61482449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39731716
PAW double counting = 5641.45690782 -5579.98226679
entropy T*S EENTRO = 0.01374826
eigenvalues EBANDS = -597.48836531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42293100 eV
energy without entropy = -91.43667926 energy(sigma->0) = -91.42751376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8267548E-01 (-0.1309411E-01)
number of electron 49.9999987 magnetization
augmentation part 2.0654838 magnetization
Broyden mixing:
rms(total) = 0.42356E-01 rms(broyden)= 0.42335E-01
rms(prec ) = 0.86076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5859
2.4485 1.0976 1.0976 1.6997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3030.43558260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39983093
PAW double counting = 5942.46998060 -5881.04802004
entropy T*S EENTRO = 0.01370993
eigenvalues EBANDS = -582.53472669
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34025552 eV
energy without entropy = -91.35396545 energy(sigma->0) = -91.34482550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9001499E-02 (-0.4667411E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0546194 magnetization
Broyden mixing:
rms(total) = 0.30677E-01 rms(broyden)= 0.30665E-01
rms(prec ) = 0.53744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6577
2.5020 2.5020 0.9538 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3040.55179255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79523615
PAW double counting = 5955.97727663 -5894.57067823
entropy T*S EENTRO = 0.01399039
eigenvalues EBANDS = -572.78983877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33125402 eV
energy without entropy = -91.34524442 energy(sigma->0) = -91.33591749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4647163E-02 (-0.1427298E-02)
number of electron 49.9999987 magnetization
augmentation part 2.0625242 magnetization
Broyden mixing:
rms(total) = 0.15488E-01 rms(broyden)= 0.15480E-01
rms(prec ) = 0.30568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6775
2.8292 1.9885 1.9885 0.9477 1.1556 1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3041.68129247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68942748
PAW double counting = 5869.77275790 -5808.31671824
entropy T*S EENTRO = 0.01393859
eigenvalues EBANDS = -571.60856679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33590119 eV
energy without entropy = -91.34983978 energy(sigma->0) = -91.34054738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2851900E-02 (-0.3089095E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0626725 magnetization
Broyden mixing:
rms(total) = 0.11646E-01 rms(broyden)= 0.11645E-01
rms(prec ) = 0.19691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7934
3.6711 2.5491 2.0388 0.9640 1.0262 1.1521 1.1521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3044.77392572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79544940
PAW double counting = 5891.21895306 -5829.76129069
entropy T*S EENTRO = 0.01390046
eigenvalues EBANDS = -568.62639195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33875309 eV
energy without entropy = -91.35265355 energy(sigma->0) = -91.34338657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3892894E-02 (-0.1900498E-03)
number of electron 49.9999987 magnetization
augmentation part 2.0595168 magnetization
Broyden mixing:
rms(total) = 0.44697E-02 rms(broyden)= 0.44648E-02
rms(prec ) = 0.87770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8809
4.5122 2.5500 2.2094 1.4953 0.9661 1.0126 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3046.46045869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81564679
PAW double counting = 5893.94328872 -5832.48802054
entropy T*S EENTRO = 0.01394895
eigenvalues EBANDS = -566.96160356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34264598 eV
energy without entropy = -91.35659493 energy(sigma->0) = -91.34729563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3337774E-02 (-0.5355388E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0596276 magnetization
Broyden mixing:
rms(total) = 0.30535E-02 rms(broyden)= 0.30520E-02
rms(prec ) = 0.51692E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9496
5.6240 2.6922 2.3827 1.6300 0.9162 1.0705 1.0705 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3046.97892357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81794788
PAW double counting = 5898.66672533 -5837.21134144
entropy T*S EENTRO = 0.01398650
eigenvalues EBANDS = -566.44893081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34598375 eV
energy without entropy = -91.35997026 energy(sigma->0) = -91.35064592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1581487E-02 (-0.1429946E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0591684 magnetization
Broyden mixing:
rms(total) = 0.32424E-02 rms(broyden)= 0.32420E-02
rms(prec ) = 0.45142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9908
6.2068 2.7518 2.1905 2.1247 1.2095 1.2095 0.9545 0.9545 1.1532 1.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3047.19712647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82280209
PAW double counting = 5900.12917747 -5838.67564634
entropy T*S EENTRO = 0.01397174
eigenvalues EBANDS = -566.23529608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34756524 eV
energy without entropy = -91.36153699 energy(sigma->0) = -91.35222249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1244696E-02 (-0.3269757E-04)
number of electron 49.9999987 magnetization
augmentation part 2.0603982 magnetization
Broyden mixing:
rms(total) = 0.19524E-02 rms(broyden)= 0.19502E-02
rms(prec ) = 0.26792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0107
6.8970 3.2300 2.5274 1.9988 1.1551 1.1551 1.2281 0.9493 0.9493 1.0136
1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3046.99050440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80634251
PAW double counting = 5891.86875220 -5830.41203864
entropy T*S EENTRO = 0.01394292
eigenvalues EBANDS = -566.42985687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34880994 eV
energy without entropy = -91.36275286 energy(sigma->0) = -91.35345758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2444025E-03 (-0.3733621E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0602711 magnetization
Broyden mixing:
rms(total) = 0.12921E-02 rms(broyden)= 0.12920E-02
rms(prec ) = 0.16939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0008
7.0771 3.3757 2.5684 2.1251 1.5452 1.1818 1.1818 1.1350 1.1350 0.9326
0.9326 0.8194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3047.03301545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80861595
PAW double counting = 5893.77394716 -5832.31810751
entropy T*S EENTRO = 0.01396180
eigenvalues EBANDS = -566.38900864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34905434 eV
energy without entropy = -91.36301614 energy(sigma->0) = -91.35370827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.2550167E-03 (-0.6063809E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0600979 magnetization
Broyden mixing:
rms(total) = 0.10995E-02 rms(broyden)= 0.10987E-02
rms(prec ) = 0.14058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0304
7.3382 4.1162 2.5086 2.5086 1.8255 1.1350 1.1350 1.0568 1.0568 0.9167
0.9167 0.9405 0.9405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3047.00497143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80763964
PAW double counting = 5893.97217674 -5832.51631107
entropy T*S EENTRO = 0.01397542
eigenvalues EBANDS = -566.41637101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34930936 eV
energy without entropy = -91.36328477 energy(sigma->0) = -91.35396783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.6891965E-04 (-0.8497346E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0600485 magnetization
Broyden mixing:
rms(total) = 0.53239E-03 rms(broyden)= 0.53232E-03
rms(prec ) = 0.68060E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0196
7.6118 4.3032 2.6564 2.4430 1.9240 1.0673 1.0673 1.1560 1.1560 1.0574
1.0574 0.9164 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3046.99441646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80734414
PAW double counting = 5894.01292735 -5832.55718011
entropy T*S EENTRO = 0.01396508
eigenvalues EBANDS = -566.42657062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34937828 eV
energy without entropy = -91.36334335 energy(sigma->0) = -91.35403330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3310464E-04 (-0.1669682E-05)
number of electron 49.9999987 magnetization
augmentation part 2.0599401 magnetization
Broyden mixing:
rms(total) = 0.38842E-03 rms(broyden)= 0.38777E-03
rms(prec ) = 0.50764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0189
7.7240 4.6029 2.6820 2.5564 1.7347 1.7347 0.9738 0.9738 1.1721 1.1721
1.1220 1.1220 0.9226 0.9226 0.8672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3047.00819179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80834342
PAW double counting = 5894.51478907 -5833.05926231
entropy T*S EENTRO = 0.01395813
eigenvalues EBANDS = -566.41360026
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34941138 eV
energy without entropy = -91.36336951 energy(sigma->0) = -91.35406409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.2072543E-04 (-0.3186202E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0599522 magnetization
Broyden mixing:
rms(total) = 0.29212E-03 rms(broyden)= 0.29208E-03
rms(prec ) = 0.37370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0393
7.9396 4.9136 2.9692 2.5910 2.0862 1.9488 1.0148 1.0148 1.1635 1.1635
1.0940 1.0940 0.9320 0.9320 0.8861 0.8861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3047.00520656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80811821
PAW double counting = 5894.63245386 -5833.17689534
entropy T*S EENTRO = 0.01396104
eigenvalues EBANDS = -566.41641567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34943211 eV
energy without entropy = -91.36339315 energy(sigma->0) = -91.35408579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.5734373E-05 (-0.2240305E-06)
number of electron 49.9999987 magnetization
augmentation part 2.0599522 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.15940116
-Hartree energ DENC = -3047.00721660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80827469
PAW double counting = 5894.80371413 -5833.34819488
entropy T*S EENTRO = 0.01396488
eigenvalues EBANDS = -566.41453243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34943784 eV
energy without entropy = -91.36340272 energy(sigma->0) = -91.35409280
--------------------------------------------------------------------------------------------------------
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 -79.6862 2 -79.6910 3 -79.7451 4 -79.7244 5 -93.1523
6 -93.1279 7 -93.1768 8 -93.1156 9 -39.6913 10 -39.6655
11 -39.6905 12 -39.6377 13 -39.7313 14 -39.7224 15 -40.3767
16 -39.6585 17 -39.6358 18 -40.3865
E-fermi : -5.7195 XC(G=0): -2.5950 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.566 0.055 0.026 -0.003 -0.069 -0.033 0.004
-0.043 0.055 -10.249 0.013 -0.036 12.660 -0.017 0.049
-0.021 0.026 0.013 -10.255 0.065 -0.017 12.668 -0.087
0.003 -0.003 -0.036 0.065 -10.342 0.049 -0.087 12.784
0.054 -0.069 12.660 -0.017 0.049 -15.558 0.023 -0.065
0.026 -0.033 -0.017 12.668 -0.087 0.023 -15.568 0.117
-0.003 0.004 0.049 -0.087 12.784 -0.065 0.117 -15.724
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.150 0.070 -0.009 0.061 0.029 -0.004
0.573 0.140 0.140 0.067 -0.008 0.028 0.013 -0.002
0.150 0.140 2.264 -0.028 0.072 0.279 -0.018 0.050
0.070 0.067 -0.028 2.299 -0.125 -0.018 0.292 -0.089
-0.009 -0.008 0.072 -0.125 2.454 0.050 -0.089 0.408
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-0.004 -0.002 0.050 -0.089 0.408 0.014 -0.025 0.076
------------------------ 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 78.92677 1260.73745 -260.50693 -80.55137 -60.21166 -726.14197
Hartree 787.71132 1708.71796 550.57105 -58.78217 -40.67788 -469.91879
E(xc) -204.62568 -204.02149 -204.69777 -0.05640 -0.09385 -0.63248
Local -1447.33234 -3529.60231 -875.16142 138.19229 97.40695 1171.40519
n-local 15.36884 14.38774 14.89521 -0.01087 0.29122 0.67768
augment 7.60750 6.96784 7.89260 0.05493 0.05536 0.79218
Kinetic 751.97732 732.59325 756.38364 1.06784 3.10385 23.61113
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8332187 -2.6865203 -3.0905706 -0.0857492 -0.1260222 -0.2070752
in kB -4.5393188 -4.3042819 -4.9516422 -0.1373854 -0.2019100 -0.3317712
external PRESSURE = -4.5984143 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.189E+03 0.589E+02 0.363E+02 -.207E+03 -.673E+02 -.104E+01 0.176E+02 0.851E+01 0.824E-04 0.137E-03 0.858E-04
-.118E+03 -.407E+02 0.166E+03 0.120E+03 0.417E+02 -.185E+03 -.206E+01 -.103E+01 0.184E+02 0.213E-03 0.223E-03 -.241E-03
0.709E+02 0.533E+02 -.189E+03 -.658E+02 -.579E+02 0.208E+03 -.514E+01 0.456E+01 -.182E+02 -.836E-04 0.443E-04 0.420E-03
0.968E+02 -.157E+03 0.207E+02 -.110E+03 0.168E+03 -.292E+02 0.133E+02 -.108E+02 0.860E+01 0.206E-03 -.328E-04 0.931E-04
0.113E+03 0.140E+03 -.263E+02 -.116E+03 -.143E+03 0.264E+02 0.255E+01 0.229E+01 -.467E-01 0.213E-03 0.283E-03 0.121E-03
-.168E+03 0.769E+02 0.410E+02 0.172E+03 -.778E+02 -.409E+02 -.334E+01 0.978E+00 -.104E+00 -.253E-03 0.108E-05 0.367E-04
0.112E+03 -.881E+02 -.130E+03 -.113E+03 0.898E+02 0.132E+03 0.176E+01 -.170E+01 -.217E+01 0.110E-03 -.377E-03 0.153E-03
-.813E+02 -.151E+03 0.591E+02 0.830E+02 0.154E+03 -.596E+02 -.162E+01 -.294E+01 0.440E+00 0.865E-04 -.103E-03 -.566E-04
0.821E+01 0.400E+02 -.329E+02 -.811E+01 -.425E+02 0.350E+02 -.955E-01 0.245E+01 -.207E+01 -.230E-04 -.162E-04 0.290E-04
0.460E+02 0.168E+02 0.247E+02 -.485E+02 -.170E+02 -.266E+02 0.250E+01 0.165E+00 0.192E+01 -.119E-04 0.109E-04 0.247E-04
-.300E+02 0.252E+02 0.396E+02 0.312E+02 -.267E+02 -.422E+02 -.120E+01 0.145E+01 0.262E+01 0.176E-04 -.171E-05 -.446E-04
-.460E+02 0.697E+01 -.282E+02 0.480E+02 -.683E+01 0.305E+02 -.209E+01 -.179E+00 -.234E+01 0.166E-04 0.270E-04 0.248E-04
0.515E+02 -.143E+02 -.857E+01 -.547E+02 0.148E+02 0.828E+01 0.315E+01 -.479E+00 0.307E+00 -.215E-04 -.276E-04 0.555E-04
-.504E+01 -.248E+02 -.485E+02 0.621E+01 0.261E+02 0.512E+02 -.118E+01 -.130E+01 -.267E+01 0.780E-05 -.388E-06 0.435E-04
0.538E+01 -.126E+02 0.289E+02 -.431E+01 0.143E+02 -.335E+02 -.108E+01 -.170E+01 0.463E+01 0.357E-04 -.358E-06 0.395E-04
0.556E+00 -.320E+02 0.431E+02 -.120E+01 0.336E+02 -.458E+02 0.655E+00 -.171E+01 0.266E+01 0.340E-04 0.241E-04 -.331E-04
-.399E+02 -.320E+02 -.194E+02 0.421E+02 0.333E+02 0.211E+02 -.219E+01 -.138E+01 -.179E+01 -.738E-05 -.449E-05 -.364E-05
0.160E+02 -.427E+01 -.129E+02 -.172E+02 0.256E+01 0.175E+02 0.110E+01 0.174E+01 -.461E+01 0.471E-04 0.267E-04 -.568E-05
-----------------------------------------------------------------------------------------------
-.397E+01 -.803E+01 -.140E+02 0.711E-14 0.853E-13 -.249E-13 0.396E+01 0.801E+01 0.140E+02 0.669E-03 0.214E-03 0.742E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72366 2.12183 4.94375 -0.012903 0.020282 0.026113
5.60031 4.51600 4.02216 -0.010692 -0.020561 -0.006903
3.29295 3.55209 6.74544 -0.018487 0.012775 0.032940
3.68074 5.85580 5.38514 -0.098142 -0.049680 0.078115
3.36204 2.16231 5.86444 0.001987 -0.020315 -0.006076
6.03042 2.98833 4.45058 -0.003277 0.028564 -0.008708
2.96416 5.16322 6.69456 0.045811 0.000272 -0.080165
5.06435 5.98987 4.51282 0.108079 0.035119 -0.082592
3.40403 1.02681 6.82039 0.003172 0.002807 -0.001341
2.17999 2.08922 4.96059 0.008858 -0.010371 -0.000225
6.58632 2.31912 3.24879 0.004583 -0.008514 0.007967
7.02064 3.07192 5.56251 0.002448 -0.038002 -0.000195
1.50102 5.38343 6.55552 -0.015343 -0.009022 0.013989
3.51078 5.76867 7.93715 -0.009629 -0.013205 0.024955
3.23591 8.77775 4.13248 -0.014535 0.052808 0.013803
4.76523 6.77781 3.29193 0.010093 -0.014174 0.015447
6.10449 6.63846 5.36206 0.017034 -0.006170 -0.012212
3.07385 8.52255 4.82028 -0.019058 0.037386 -0.014912
-----------------------------------------------------------------------------------
total drift: -0.012548 -0.024314 -0.007149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3494378406 eV
energy without entropy= -91.3634027235 energy(sigma->0) = -91.35409280
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
2 1.236 2.974 0.005 4.215
3 1.236 2.972 0.005 4.213
4 1.236 2.975 0.005 4.216
5 0.673 0.955 0.304 1.931
6 0.672 0.956 0.306 1.934
7 0.673 0.956 0.305 1.934
8 0.673 0.958 0.307 1.938
9 0.152 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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.153 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 15.73 1.24 26.13
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): 158.958
User time (sec): 158.126
System time (sec): 0.832
Elapsed time (sec): 159.114
Maximum memory used (kb): 887448.
Average memory used (kb): N/A
Minor page faults: 151828
Major page faults: 0
Voluntary context switches: 2547