./iterations/neb0_image08_iter174_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 04:36:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.589 0.458 0.411- 8 1.64 6 1.65
3 0.314 0.348 0.681- 7 1.65 5 1.65
4 0.377 0.569 0.539- 7 1.64 8 1.64
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.598 0.450- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.330 0.097 0.659- 5 1.49
10 0.218 0.222 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.49
14 0.364 0.568 0.795- 7 1.49
15 0.316 0.895 0.466- 18 0.75
16 0.469 0.666 0.325- 8 1.49
17 0.606 0.684 0.528- 8 1.49
18 0.273 0.835 0.453- 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)
0.471060940 0.228183900 0.492999230
0.588616610 0.458345110 0.411105440
0.314190750 0.347824530 0.680654610
0.376970760 0.569234180 0.539090390
0.330030930 0.220828630 0.576755310
0.612146150 0.300188590 0.450036440
0.300715880 0.511821700 0.672710910
0.512075710 0.598374860 0.450002090
0.330403930 0.096879100 0.658692360
0.218292110 0.222149070 0.478098620
0.663089280 0.231061250 0.329305660
0.708063510 0.290703520 0.563850780
0.157398130 0.549111780 0.661213870
0.363507480 0.567851040 0.795134720
0.315964180 0.895013640 0.466219690
0.468690950 0.665838440 0.324885820
0.606310920 0.683732870 0.527797500
0.272558040 0.835375670 0.452504330
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)
0.47106094 0.22818390 0.49299923
0.58861661 0.45834511 0.41110544
0.31419075 0.34782453 0.68065461
0.37697076 0.56923418 0.53909039
0.33003093 0.22082863 0.57675531
0.61214615 0.30018859 0.45003644
0.30071588 0.51182170 0.67271091
0.51207571 0.59837486 0.45000209
0.33040393 0.09687910 0.65869236
0.21829211 0.22214907 0.47809862
0.66308928 0.23106125 0.32930566
0.70806351 0.29070352 0.56385078
0.15739813 0.54911178 0.66121387
0.36350748 0.56785104 0.79513472
0.31596418 0.89501364 0.46621969
0.46869095 0.66583844 0.32488582
0.60631092 0.68373287 0.52779750
0.27255804 0.83537567 0.45250433
position of ions in cartesian coordinates (Angst):
4.71060940 2.28183900 4.92999230
5.88616610 4.58345110 4.11105440
3.14190750 3.47824530 6.80654610
3.76970760 5.69234180 5.39090390
3.30030930 2.20828630 5.76755310
6.12146150 3.00188590 4.50036440
3.00715880 5.11821700 6.72710910
5.12075710 5.98374860 4.50002090
3.30403930 0.96879100 6.58692360
2.18292110 2.22149070 4.78098620
6.63089280 2.31061250 3.29305660
7.08063510 2.90703520 5.63850780
1.57398130 5.49111780 6.61213870
3.63507480 5.67851040 7.95134720
3.15964180 8.95013640 4.66219690
4.68690950 6.65838440 3.24885820
6.06310920 6.83732870 5.27797500
2.72558040 8.35375670 4.52504330
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1349
Maximum index for augmentation-charges 4052 (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) : 0.3738662E+03 (-0.1428043E+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 = 1069.58706500
-Hartree energ DENC = -2861.06642564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05866681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00789372
eigenvalues EBANDS = -267.44579439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.86622350 eV
energy without entropy = 373.85832978 energy(sigma->0) = 373.86359226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3702888E+03 (-0.3581645E+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 = 1069.58706500
-Hartree energ DENC = -2861.06642564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05866681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00158204
eigenvalues EBANDS = -637.72828145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.57742475 eV
energy without entropy = 3.57584271 energy(sigma->0) = 3.57689740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1003086E+03 (-0.1000031E+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 = 1069.58706500
-Hartree energ DENC = -2861.06642564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05866681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01481439
eigenvalues EBANDS = -738.05009937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.73116082 eV
energy without entropy = -96.74597520 energy(sigma->0) = -96.73609895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4506713E+01 (-0.4493998E+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 = 1069.58706500
-Hartree energ DENC = -2861.06642564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05866681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773606
eigenvalues EBANDS = -742.55973371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23787349 eV
energy without entropy = -101.25560955 energy(sigma->0) = -101.24378551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8856602E-01 (-0.8850998E-01)
number of electron 50.0000150 magnetization
augmentation part 2.7014779 magnetization
Broyden mixing:
rms(total) = 0.22697E+01 rms(broyden)= 0.22688E+01
rms(prec ) = 0.27729E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -2861.06642564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05866681
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01740857
eigenvalues EBANDS = -742.64797224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32643951 eV
energy without entropy = -101.34384808 energy(sigma->0) = -101.33224237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8671143E+01 (-0.3094629E+01)
number of electron 50.0000127 magnetization
augmentation part 2.1324615 magnetization
Broyden mixing:
rms(total) = 0.11872E+01 rms(broyden)= 0.11868E+01
rms(prec ) = 0.13197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
1.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -2962.93924943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90003203
PAW double counting = 3155.69501280 -3094.08688728
entropy T*S EENTRO = 0.02058773
eigenvalues EBANDS = -637.46700873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65529669 eV
energy without entropy = -92.67588442 energy(sigma->0) = -92.66215927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8676760E+00 (-0.1728645E+00)
number of electron 50.0000125 magnetization
augmentation part 2.0467091 magnetization
Broyden mixing:
rms(total) = 0.47920E+00 rms(broyden)= 0.47914E+00
rms(prec ) = 0.58265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2792
1.1163 1.4422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -2989.35341920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08549195
PAW double counting = 4867.20674440 -4805.72406720
entropy T*S EENTRO = 0.01738540
eigenvalues EBANDS = -612.24197219
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78762064 eV
energy without entropy = -91.80500605 energy(sigma->0) = -91.79341578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3750782E+00 (-0.5478758E-01)
number of electron 50.0000126 magnetization
augmentation part 2.0657628 magnetization
Broyden mixing:
rms(total) = 0.16113E+00 rms(broyden)= 0.16111E+00
rms(prec ) = 0.21956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.1924 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3004.91935501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39174556
PAW double counting = 5638.13581167 -5576.66510501
entropy T*S EENTRO = 0.01503470
eigenvalues EBANDS = -597.59289056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41254246 eV
energy without entropy = -91.42757716 energy(sigma->0) = -91.41755403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7962830E-01 (-0.1297654E-01)
number of electron 50.0000126 magnetization
augmentation part 2.0679871 magnetization
Broyden mixing:
rms(total) = 0.42041E-01 rms(broyden)= 0.42020E-01
rms(prec ) = 0.84271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5765
2.4331 1.0983 1.0983 1.6763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3020.49669133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38865462
PAW double counting = 5936.14678986 -5874.72944217
entropy T*S EENTRO = 0.01492244
eigenvalues EBANDS = -582.87936378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33291417 eV
energy without entropy = -91.34783660 energy(sigma->0) = -91.33788831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8077210E-02 (-0.4370542E-02)
number of electron 50.0000126 magnetization
augmentation part 2.0574550 magnetization
Broyden mixing:
rms(total) = 0.29864E-01 rms(broyden)= 0.29851E-01
rms(prec ) = 0.52291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6556
2.4950 2.4950 0.9548 1.1666 1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3030.26733210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77614873
PAW double counting = 5950.52098809 -5889.11893564
entropy T*S EENTRO = 0.01545974
eigenvalues EBANDS = -573.47338198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32483696 eV
energy without entropy = -91.34029670 energy(sigma->0) = -91.32999020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4698770E-02 (-0.1263509E-02)
number of electron 50.0000126 magnetization
augmentation part 2.0644779 magnetization
Broyden mixing:
rms(total) = 0.14097E-01 rms(broyden)= 0.14089E-01
rms(prec ) = 0.29174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6538
2.7921 1.9197 1.9197 0.9561 1.1674 1.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3031.49421428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68498611
PAW double counting = 5869.97287765 -5808.52429509
entropy T*S EENTRO = 0.01541540
eigenvalues EBANDS = -572.20652171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32953573 eV
energy without entropy = -91.34495113 energy(sigma->0) = -91.33467419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2937284E-02 (-0.2722392E-03)
number of electron 50.0000126 magnetization
augmentation part 2.0643998 magnetization
Broyden mixing:
rms(total) = 0.97598E-02 rms(broyden)= 0.97590E-02
rms(prec ) = 0.18331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7578
3.4894 2.4534 2.1232 1.1551 1.1551 0.9641 0.9641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3034.40156621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78880358
PAW double counting = 5891.02766950 -5829.57817545
entropy T*S EENTRO = 0.01538775
eigenvalues EBANDS = -569.40680837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33247301 eV
energy without entropy = -91.34786076 energy(sigma->0) = -91.33760226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3317040E-02 (-0.1293644E-03)
number of electron 50.0000126 magnetization
augmentation part 2.0627548 magnetization
Broyden mixing:
rms(total) = 0.46405E-02 rms(broyden)= 0.46384E-02
rms(prec ) = 0.92397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7984
3.8761 2.3168 2.3168 0.9430 1.3524 1.1830 1.1995 1.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3035.96998461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80130331
PAW double counting = 5887.61677525 -5826.16596894
entropy T*S EENTRO = 0.01545681
eigenvalues EBANDS = -567.85558808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33579005 eV
energy without entropy = -91.35124686 energy(sigma->0) = -91.34094232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) :-0.3604786E-02 (-0.1025472E-03)
number of electron 50.0000126 magnetization
augmentation part 2.0631057 magnetization
Broyden mixing:
rms(total) = 0.45832E-02 rms(broyden)= 0.45808E-02
rms(prec ) = 0.68733E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
5.1804 2.6159 2.2927 1.3770 0.9226 1.0771 1.0771 1.0706 1.0706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3036.47868457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79784272
PAW double counting = 5890.98306548 -5829.53275912
entropy T*S EENTRO = 0.01554188
eigenvalues EBANDS = -567.34661741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33939484 eV
energy without entropy = -91.35493671 energy(sigma->0) = -91.34457546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7858217E-03 (-0.2629075E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0620753 magnetization
Broyden mixing:
rms(total) = 0.35281E-02 rms(broyden)= 0.35272E-02
rms(prec ) = 0.51297E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8598
5.7333 2.7358 2.1296 1.9250 1.1374 1.1374 0.9413 0.9413 0.9586 0.9586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3036.73781287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80781532
PAW double counting = 5895.09767849 -5833.64998086
entropy T*S EENTRO = 0.01552504
eigenvalues EBANDS = -567.09562196
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34018066 eV
energy without entropy = -91.35570570 energy(sigma->0) = -91.34535567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1089969E-02 (-0.2550826E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0624878 magnetization
Broyden mixing:
rms(total) = 0.12590E-02 rms(broyden)= 0.12565E-02
rms(prec ) = 0.23789E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
6.8038 3.1178 2.5407 1.9553 1.1637 1.1637 1.2035 0.9621 0.9621 0.9645
0.9645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3036.68962961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79937394
PAW double counting = 5891.08123251 -5829.63211426
entropy T*S EENTRO = 0.01549398
eigenvalues EBANDS = -567.13784337
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34127063 eV
energy without entropy = -91.35676460 energy(sigma->0) = -91.34643529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8359608E-03 (-0.8560025E-05)
number of electron 50.0000126 magnetization
augmentation part 2.0626892 magnetization
Broyden mixing:
rms(total) = 0.14091E-02 rms(broyden)= 0.14088E-02
rms(prec ) = 0.18817E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0182
7.0161 3.5751 2.5702 2.1613 1.7912 1.1478 1.1478 0.9589 0.9589 0.9276
0.9817 0.9817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3036.68055284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79783333
PAW double counting = 5891.31277270 -5829.86323096
entropy T*S EENTRO = 0.01548475
eigenvalues EBANDS = -567.14662976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34210659 eV
energy without entropy = -91.35759134 energy(sigma->0) = -91.34726817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2890617E-03 (-0.3591021E-05)
number of electron 50.0000126 magnetization
augmentation part 2.0628417 magnetization
Broyden mixing:
rms(total) = 0.93622E-03 rms(broyden)= 0.93592E-03
rms(prec ) = 0.11851E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0380
7.2438 4.0296 2.5602 2.5038 1.7495 1.0030 1.0030 1.1755 1.1755 1.1049
1.1049 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3036.62218663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79459505
PAW double counting = 5889.69477491 -5828.24453219
entropy T*S EENTRO = 0.01549471
eigenvalues EBANDS = -567.20275769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34239565 eV
energy without entropy = -91.35789036 energy(sigma->0) = -91.34756055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.9585645E-04 (-0.3090450E-05)
number of electron 50.0000126 magnetization
augmentation part 2.0625580 magnetization
Broyden mixing:
rms(total) = 0.70633E-03 rms(broyden)= 0.70565E-03
rms(prec ) = 0.90047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0283
7.5993 4.4188 2.6746 2.5127 1.7485 1.0051 1.0051 1.4207 1.1775 1.1775
0.9716 0.9716 0.8563 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3036.64302466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79583887
PAW double counting = 5890.61061381 -5829.16103269
entropy T*S EENTRO = 0.01550670
eigenvalues EBANDS = -567.18260973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34249151 eV
energy without entropy = -91.35799821 energy(sigma->0) = -91.34766041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2327898E-04 (-0.3119864E-06)
number of electron 50.0000126 magnetization
augmentation part 2.0625437 magnetization
Broyden mixing:
rms(total) = 0.47953E-03 rms(broyden)= 0.47950E-03
rms(prec ) = 0.60761E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0152
7.7396 4.5784 2.6462 2.6462 1.9489 1.0616 1.0616 1.3090 1.1657 1.1657
1.0519 1.0519 0.9432 0.9291 0.9291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3036.64330106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79599941
PAW double counting = 5890.86840578 -5829.41880631
entropy T*S EENTRO = 0.01550176
eigenvalues EBANDS = -567.18253056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34251479 eV
energy without entropy = -91.35801654 energy(sigma->0) = -91.34768204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1627974E-04 (-0.5557387E-06)
number of electron 50.0000126 magnetization
augmentation part 2.0625393 magnetization
Broyden mixing:
rms(total) = 0.15399E-03 rms(broyden)= 0.15343E-03
rms(prec ) = 0.20075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9986
7.9023 4.7251 2.7454 2.6075 2.0022 1.7816 1.0563 1.0563 1.1134 1.1134
1.1258 1.1258 0.9455 0.9455 0.8655 0.8655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3036.64329172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79622137
PAW double counting = 5890.92174612 -5829.47216788
entropy T*S EENTRO = 0.01549740
eigenvalues EBANDS = -567.18275255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34253107 eV
energy without entropy = -91.35802846 energy(sigma->0) = -91.34769687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.6253901E-05 (-0.1340360E-06)
number of electron 50.0000126 magnetization
augmentation part 2.0625393 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.58706500
-Hartree energ DENC = -3036.64223774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79612556
PAW double counting = 5890.86551829 -5829.41591652
entropy T*S EENTRO = 0.01549642
eigenvalues EBANDS = -567.18373952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34253732 eV
energy without entropy = -91.35803374 energy(sigma->0) = -91.34770279
--------------------------------------------------------------------------------------------------------
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 -79.7176 2 -79.7196 3 -79.7155 4 -79.7722 5 -93.1519
6 -93.1585 7 -93.1697 8 -93.1672 9 -39.6847 10 -39.6549
11 -39.6886 12 -39.6589 13 -39.7069 14 -39.7235 15 -40.4456
16 -39.6688 17 -39.6559 18 -40.4493
E-fermi : -5.7198 XC(G=0): -2.6028 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.686 -16.770 -0.031 -0.020 -0.000 0.039 0.025 0.000
-16.770 20.579 0.040 0.026 0.000 -0.050 -0.032 -0.000
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total augmentation occupancy for first ion, spin component: 1
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0.110 0.102 2.253 -0.029 0.075 0.270 -0.016 0.052
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-0.000 -0.000 0.052 -0.083 0.427 0.015 -0.023 0.082
------------------------ 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 226.84314 1160.25814 -317.51626 -20.44478 -46.55085 -729.86641
Hartree 900.52227 1625.88457 510.22883 -24.37741 -34.65074 -474.62641
E(xc) -204.46187 -203.99788 -204.84222 0.11032 -0.01163 -0.61375
Local -1703.27188 -3345.16988 -783.52283 48.97078 81.00734 1181.03522
n-local 14.56802 14.25013 15.24324 -0.81151 0.05563 0.91034
augment 7.57090 7.03022 7.97115 -0.01402 0.01956 0.76234
Kinetic 747.45502 731.49766 761.78565 -3.49918 0.33528 22.29196
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2413521 -2.7139902 -3.1193870 -0.0657982 0.2045909 -0.1067101
in kB -5.1932209 -4.3482936 -4.9978111 -0.1054203 0.3277909 -0.1709684
external PRESSURE = -4.8464419 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
-----------------------------------------------------------------------------------------------
-.292E+02 0.176E+03 0.633E+02 0.291E+02 -.189E+03 -.715E+02 0.578E-01 0.128E+02 0.825E+01 0.740E-04 -.308E-03 -.102E-04
-.156E+03 -.515E+02 0.143E+03 0.166E+03 0.547E+02 -.158E+03 -.103E+02 -.325E+01 0.155E+02 0.145E-03 0.247E-03 -.377E-03
0.930E+02 0.650E+02 -.196E+03 -.932E+02 -.723E+02 0.217E+03 0.304E+00 0.732E+01 -.216E+02 -.957E-04 -.131E-04 0.472E-03
0.885E+02 -.146E+03 0.233E+02 -.100E+03 0.152E+03 -.324E+02 0.118E+02 -.587E+01 0.902E+01 -.700E-04 0.278E-03 0.884E-04
0.113E+03 0.141E+03 -.672E+01 -.115E+03 -.144E+03 0.644E+01 0.262E+01 0.234E+01 0.279E+00 -.381E-03 0.788E-04 0.469E-03
-.163E+03 0.879E+02 0.354E+02 0.166E+03 -.896E+02 -.355E+02 -.320E+01 0.177E+01 0.683E-01 0.265E-03 0.680E-03 -.272E-03
0.101E+03 -.978E+02 -.132E+03 -.103E+03 0.996E+02 0.134E+03 0.157E+01 -.177E+01 -.225E+01 0.178E-03 -.348E-04 -.851E-04
-.645E+02 -.158E+03 0.646E+02 0.657E+02 0.161E+03 -.654E+02 -.129E+01 -.322E+01 0.834E+00 -.386E-04 -.410E-03 0.101E-04
0.949E+01 0.424E+02 -.278E+02 -.949E+01 -.451E+02 0.295E+02 -.890E-02 0.267E+01 -.177E+01 -.264E-04 -.575E-04 0.500E-04
0.442E+02 0.148E+02 0.291E+02 -.466E+02 -.148E+02 -.312E+02 0.236E+01 -.171E-01 0.209E+01 -.386E-04 -.823E-05 0.176E-04
-.284E+02 0.269E+02 0.396E+02 0.295E+02 -.284E+02 -.423E+02 -.110E+01 0.151E+01 0.264E+01 0.183E-04 -.324E-05 -.615E-04
-.436E+02 0.121E+02 -.294E+02 0.456E+02 -.122E+02 0.318E+02 -.203E+01 0.211E+00 -.240E+01 0.320E-04 0.349E-04 0.352E-04
0.498E+02 -.190E+02 -.953E+01 -.529E+02 0.198E+02 0.928E+01 0.309E+01 -.802E+00 0.249E+00 0.940E-05 0.773E-07 0.521E-04
-.813E+01 -.244E+02 -.483E+02 0.949E+01 0.256E+02 0.510E+02 -.135E+01 -.120E+01 -.264E+01 0.846E-05 0.258E-04 0.291E-04
-.231E+01 -.175E+02 0.290E+01 0.524E+01 0.216E+02 -.198E+01 -.292E+01 -.401E+01 -.920E+00 0.201E-04 -.353E-04 0.227E-04
0.556E+01 -.302E+02 0.444E+02 -.648E+01 0.317E+02 -.471E+02 0.944E+00 -.147E+01 0.270E+01 0.230E-04 0.111E-04 -.173E-04
-.354E+02 -.366E+02 -.169E+02 0.374E+02 0.384E+02 0.185E+02 -.200E+01 -.181E+01 -.163E+01 -.488E-04 -.405E-05 -.571E-05
0.249E+02 0.549E+01 0.115E+02 -.278E+02 -.953E+01 -.124E+02 0.294E+01 0.403E+01 0.927E+00 0.741E-04 0.293E-04 0.366E-04
-----------------------------------------------------------------------------------------------
-.147E+01 -.925E+01 -.930E+01 -.284E-13 0.533E-14 0.178E-14 0.150E+01 0.926E+01 0.930E+01 0.148E-03 0.511E-03 0.455E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71061 2.28184 4.92999 -0.021066 0.004727 0.030983
5.88617 4.58345 4.11105 -0.024224 -0.061793 0.039854
3.14191 3.47825 6.80655 0.040113 0.015993 -0.074875
3.76971 5.69234 5.39090 0.044957 0.009659 -0.020000
3.30031 2.20829 5.76755 0.024878 -0.072810 -0.000368
6.12146 3.00189 4.50036 -0.052427 0.012727 -0.002328
3.00716 5.11822 6.72711 -0.000638 0.024648 0.004158
5.12076 5.98375 4.50002 -0.000390 0.074036 0.009147
3.30404 0.96879 6.58692 -0.005759 0.015596 -0.003653
2.18292 2.22149 4.78099 0.010778 0.000053 0.017202
6.63089 2.31061 3.29306 0.025161 -0.013722 -0.040758
7.08064 2.90704 5.63851 -0.017678 0.032891 -0.012808
1.57398 5.49112 6.61214 -0.024316 0.010401 -0.000055
3.63507 5.67851 7.95135 0.009477 0.004423 0.032026
3.15964 8.95014 4.66220 0.006113 0.038049 0.003272
4.68691 6.65838 3.24886 0.029897 -0.065213 -0.000319
6.06311 6.83733 5.27797 -0.023523 -0.016231 0.025522
2.72558 8.35376 4.52504 -0.021351 -0.013435 -0.007000
-----------------------------------------------------------------------------------
total drift: 0.027438 0.015502 0.007272
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3425373207 eV
energy without entropy= -91.3580337391 energy(sigma->0) = -91.34770279
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.980 0.004 4.218
2 1.236 2.974 0.005 4.214
3 1.239 2.965 0.006 4.210
4 1.234 2.978 0.005 4.217
5 0.672 0.955 0.305 1.931
6 0.671 0.954 0.307 1.932
7 0.673 0.957 0.305 1.936
8 0.672 0.954 0.306 1.932
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 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 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.004
User time (sec): 159.149
System time (sec): 0.856
Elapsed time (sec): 160.149
Maximum memory used (kb): 891644.
Average memory used (kb): N/A
Minor page faults: 160689
Major page faults: 0
Voluntary context switches: 3005