iterations/neb0_image06_iter189_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 05:18:30
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.476 0.224 0.487- 5 1.64 6 1.64
2 0.570 0.475 0.458- 6 1.62 8 1.62
3 0.305 0.354 0.654- 7 1.64 5 1.64
4 0.329 0.577 0.507- 7 1.66 8 1.71
5 0.332 0.218 0.565- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.317 0.456- 12 1.48 11 1.48 2 1.62 1 1.64
7 0.287 0.517 0.656- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.485 0.613 0.446- 16 1.48 17 1.50 2 1.62 4 1.71
9 0.338 0.106 0.661- 5 1.48
10 0.224 0.204 0.464- 5 1.49
11 0.659 0.285 0.321- 6 1.48
12 0.709 0.294 0.560- 6 1.48
13 0.146 0.547 0.693- 7 1.49
14 0.378 0.581 0.755- 7 1.49
15 0.391 0.814 0.526- 18 0.77
16 0.469 0.658 0.306- 8 1.48
17 0.582 0.707 0.511- 8 1.50
18 0.324 0.784 0.504- 15 0.77
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)
0.475853410 0.223831770 0.486746950
0.569881040 0.475056150 0.457875160
0.305438470 0.353780980 0.654110130
0.329441630 0.576934530 0.507322150
0.332153630 0.218285000 0.565244140
0.607306460 0.317304940 0.455832080
0.286681130 0.516818000 0.655694310
0.484584070 0.612729020 0.446120310
0.337711390 0.105567310 0.661278420
0.223742500 0.203618760 0.464371110
0.659056740 0.284588710 0.321125710
0.709410660 0.293991200 0.560315990
0.145652960 0.546681600 0.693346830
0.377867370 0.580692760 0.754690980
0.390824350 0.813925960 0.525500150
0.469112250 0.658342440 0.305892680
0.581718800 0.706595860 0.511497260
0.323649070 0.783772860 0.504093710
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)
0.47585341 0.22383177 0.48674695
0.56988104 0.47505615 0.45787516
0.30543847 0.35378098 0.65411013
0.32944163 0.57693453 0.50732215
0.33215363 0.21828500 0.56524414
0.60730646 0.31730494 0.45583208
0.28668113 0.51681800 0.65569431
0.48458407 0.61272902 0.44612031
0.33771139 0.10556731 0.66127842
0.22374250 0.20361876 0.46437111
0.65905674 0.28458871 0.32112571
0.70941066 0.29399120 0.56031599
0.14565296 0.54668160 0.69334683
0.37786737 0.58069276 0.75469098
0.39082435 0.81392596 0.52550015
0.46911225 0.65834244 0.30589268
0.58171880 0.70659586 0.51149726
0.32364907 0.78377286 0.50409371
position of ions in cartesian coordinates (Angst):
4.75853410 2.23831770 4.86746950
5.69881040 4.75056150 4.57875160
3.05438470 3.53780980 6.54110130
3.29441630 5.76934530 5.07322150
3.32153630 2.18285000 5.65244140
6.07306460 3.17304940 4.55832080
2.86681130 5.16818000 6.55694310
4.84584070 6.12729020 4.46120310
3.37711390 1.05567310 6.61278420
2.23742500 2.03618760 4.64371110
6.59056740 2.84588710 3.21125710
7.09410660 2.93991200 5.60315990
1.45652960 5.46681600 6.93346830
3.77867370 5.80692760 7.54690980
3.90824350 8.13925960 5.25500150
4.69112250 6.58342440 3.05892680
5.81718800 7.06595860 5.11497260
3.23649070 7.83772860 5.04093710
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1341
Maximum index for augmentation-charges 4065 (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 : 640
total energy-change (2. order) : 0.3717312E+03 (-0.1435310E+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 = 1150.99463248
-Hartree energ DENC = -2941.10059046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48572336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01085953
eigenvalues EBANDS = -271.36253001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.73119383 eV
energy without entropy = 371.74205336 energy(sigma->0) = 371.73481367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3672597E+03 (-0.3552126E+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 = 1150.99463248
-Hartree energ DENC = -2941.10059046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48572336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00511695
eigenvalues EBANDS = -638.63818112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.47151920 eV
energy without entropy = 4.46640225 energy(sigma->0) = 4.46981355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004665E+03 (-0.1001241E+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 = 1150.99463248
-Hartree energ DENC = -2941.10059046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48572336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01633789
eigenvalues EBANDS = -739.11590714
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99498588 eV
energy without entropy = -96.01132377 energy(sigma->0) = -96.00043184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4528898E+01 (-0.4517349E+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 = 1150.99463248
-Hartree energ DENC = -2941.10059046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48572336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02455865
eigenvalues EBANDS = -743.65302562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.52388360 eV
energy without entropy = -100.54844225 energy(sigma->0) = -100.53206982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8974496E-01 (-0.8969985E-01)
number of electron 49.9999866 magnetization
augmentation part 2.6949745 magnetization
Broyden mixing:
rms(total) = 0.22671E+01 rms(broyden)= 0.22662E+01
rms(prec ) = 0.27670E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -2941.10059046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.48572336
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02417555
eigenvalues EBANDS = -743.74238749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.61362857 eV
energy without entropy = -100.63780411 energy(sigma->0) = -100.62168708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8578972E+01 (-0.3056244E+01)
number of electron 49.9999884 magnetization
augmentation part 2.1298440 magnetization
Broyden mixing:
rms(total) = 0.11857E+01 rms(broyden)= 0.11853E+01
rms(prec ) = 0.13173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1961
1.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3042.72329951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.21948662
PAW double counting = 3155.43632688 -3093.81639118
entropy T*S EENTRO = 0.02004962
eigenvalues EBANDS = -638.80061264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.03465653 eV
energy without entropy = -92.05470615 energy(sigma->0) = -92.04133974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8407328E+00 (-0.1740327E+00)
number of electron 49.9999885 magnetization
augmentation part 2.0402114 magnetization
Broyden mixing:
rms(total) = 0.48070E+00 rms(broyden)= 0.48063E+00
rms(prec ) = 0.58539E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.1218 1.4289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3069.82178879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37070679
PAW double counting = 4874.33459189 -4812.84370673
entropy T*S EENTRO = 0.01716527
eigenvalues EBANDS = -612.88067585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19392375 eV
energy without entropy = -91.21108902 energy(sigma->0) = -91.19964551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3780572E+00 (-0.5502541E-01)
number of electron 49.9999885 magnetization
augmentation part 2.0619910 magnetization
Broyden mixing:
rms(total) = 0.16488E+00 rms(broyden)= 0.16487E+00
rms(prec ) = 0.22570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.1890 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3085.46185431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62354176
PAW double counting = 5625.72054691 -5564.23441476
entropy T*S EENTRO = 0.01487358
eigenvalues EBANDS = -598.10834338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.81586652 eV
energy without entropy = -90.83074010 energy(sigma->0) = -90.82082438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8819965E-01 (-0.1272998E-01)
number of electron 49.9999885 magnetization
augmentation part 2.0632579 magnetization
Broyden mixing:
rms(total) = 0.42109E-01 rms(broyden)= 0.42086E-01
rms(prec ) = 0.86805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5365
2.3888 1.0931 1.0931 1.5710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3101.75354961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63007657
PAW double counting = 5928.90970924 -5867.48043880
entropy T*S EENTRO = 0.01425917
eigenvalues EBANDS = -582.67750712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72766688 eV
energy without entropy = -90.74192605 energy(sigma->0) = -90.73241993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1003982E-01 (-0.3725314E-02)
number of electron 49.9999885 magnetization
augmentation part 2.0544656 magnetization
Broyden mixing:
rms(total) = 0.28580E-01 rms(broyden)= 0.28570E-01
rms(prec ) = 0.54105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
2.5210 2.5210 0.9549 1.1537 1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3110.94851233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98765015
PAW double counting = 5946.36646836 -5884.94870702
entropy T*S EENTRO = 0.01437084
eigenvalues EBANDS = -573.81868074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71762706 eV
energy without entropy = -90.73199790 energy(sigma->0) = -90.72241734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4224847E-02 (-0.9741903E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0602840 magnetization
Broyden mixing:
rms(total) = 0.14646E-01 rms(broyden)= 0.14639E-01
rms(prec ) = 0.30285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6120
2.7165 1.8310 1.8310 0.9688 1.1624 1.1624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3113.58033348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94824039
PAW double counting = 5864.94809138 -5803.48736445
entropy T*S EENTRO = 0.01441899
eigenvalues EBANDS = -571.19468841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72185191 eV
energy without entropy = -90.73627090 energy(sigma->0) = -90.72665824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2760755E-02 (-0.2284892E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0586860 magnetization
Broyden mixing:
rms(total) = 0.82508E-02 rms(broyden)= 0.82496E-02
rms(prec ) = 0.18962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7676
3.5644 2.4966 2.0803 1.1332 1.1332 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3116.28910320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04714666
PAW double counting = 5889.03122032 -5827.57214369
entropy T*S EENTRO = 0.01427923
eigenvalues EBANDS = -568.58579566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72461266 eV
energy without entropy = -90.73889190 energy(sigma->0) = -90.72937241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3969892E-02 (-0.1485352E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0589359 magnetization
Broyden mixing:
rms(total) = 0.59599E-02 rms(broyden)= 0.59585E-02
rms(prec ) = 0.10634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7452
3.6050 2.3720 2.3720 0.9392 1.1423 1.1423 1.1942 1.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3117.99561395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04900197
PAW double counting = 5877.92619712 -5816.45824938
entropy T*S EENTRO = 0.01424621
eigenvalues EBANDS = -566.89394819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72858256 eV
energy without entropy = -90.74282876 energy(sigma->0) = -90.73333129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3592592E-02 (-0.1089920E-03)
number of electron 49.9999885 magnetization
augmentation part 2.0583516 magnetization
Broyden mixing:
rms(total) = 0.43177E-02 rms(broyden)= 0.43146E-02
rms(prec ) = 0.71058E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
5.3659 2.6778 2.2421 1.5233 1.1138 1.1138 0.9082 1.0031 1.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3118.68620268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05937611
PAW double counting = 5884.92033321 -5823.45618762
entropy T*S EENTRO = 0.01440825
eigenvalues EBANDS = -566.21368609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73217515 eV
energy without entropy = -90.74658340 energy(sigma->0) = -90.73697790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1582830E-02 (-0.2982117E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0577525 magnetization
Broyden mixing:
rms(total) = 0.39679E-02 rms(broyden)= 0.39671E-02
rms(prec ) = 0.56600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
5.8122 2.7370 2.3130 1.7981 1.1143 1.1143 0.9544 0.9544 0.9984 0.9984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3118.95611097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06151849
PAW double counting = 5887.43140024 -5825.96852059
entropy T*S EENTRO = 0.01437831
eigenvalues EBANDS = -565.94620713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73375798 eV
energy without entropy = -90.74813629 energy(sigma->0) = -90.73855075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.1282924E-02 (-0.3881199E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0580374 magnetization
Broyden mixing:
rms(total) = 0.17719E-02 rms(broyden)= 0.17691E-02
rms(prec ) = 0.27796E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9997
6.8430 3.2076 2.5890 1.9738 1.1549 1.1549 1.1959 0.9728 0.8995 1.0024
1.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3118.94604177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05632933
PAW double counting = 5886.10039748 -5824.63653510
entropy T*S EENTRO = 0.01430462
eigenvalues EBANDS = -565.95327914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73504090 eV
energy without entropy = -90.74934552 energy(sigma->0) = -90.73980911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7433370E-03 (-0.1057732E-04)
number of electron 49.9999885 magnetization
augmentation part 2.0583982 magnetization
Broyden mixing:
rms(total) = 0.15283E-02 rms(broyden)= 0.15278E-02
rms(prec ) = 0.20027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0173
7.0842 3.5413 2.4936 2.2591 1.6049 1.1385 1.1385 0.9258 1.0416 1.0416
0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3118.86641833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05080080
PAW double counting = 5885.02700089 -5823.56251248
entropy T*S EENTRO = 0.01431927
eigenvalues EBANDS = -566.02875807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73578424 eV
energy without entropy = -90.75010351 energy(sigma->0) = -90.74055733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2837846E-03 (-0.3304130E-05)
number of electron 49.9999885 magnetization
augmentation part 2.0584612 magnetization
Broyden mixing:
rms(total) = 0.90991E-03 rms(broyden)= 0.90974E-03
rms(prec ) = 0.11823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0874
7.5089 4.2915 2.6742 2.4552 1.8264 1.0081 1.0081 1.1608 1.1608 1.0694
1.0694 0.9520 0.9520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3118.81658227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04801707
PAW double counting = 5883.81223387 -5822.34712176
entropy T*S EENTRO = 0.01432822
eigenvalues EBANDS = -566.07672682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73606802 eV
energy without entropy = -90.75039625 energy(sigma->0) = -90.74084410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 514
total energy-change (2. order) :-0.1131535E-03 (-0.2461711E-05)
number of electron 49.9999885 magnetization
augmentation part 2.0582470 magnetization
Broyden mixing:
rms(total) = 0.32209E-03 rms(broyden)= 0.32120E-03
rms(prec ) = 0.44678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0160
7.5943 4.2781 2.6146 2.4367 1.8724 1.0084 1.0084 1.1829 1.1829 1.1126
1.1126 1.0386 0.9344 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3118.82240434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04908918
PAW double counting = 5884.64445783 -5823.17977893
entropy T*S EENTRO = 0.01434275
eigenvalues EBANDS = -566.07167134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73618118 eV
energy without entropy = -90.75052393 energy(sigma->0) = -90.74096210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2419116E-04 (-0.4258130E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0582427 magnetization
Broyden mixing:
rms(total) = 0.29886E-03 rms(broyden)= 0.29877E-03
rms(prec ) = 0.38808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0522
7.8431 4.6611 2.6799 2.6799 2.0567 1.7101 1.0246 1.0246 1.1454 1.1454
1.0798 1.0798 0.9148 0.8689 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3118.82862614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04943970
PAW double counting = 5884.84281412 -5823.37820073
entropy T*S EENTRO = 0.01433622
eigenvalues EBANDS = -566.06575221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73620537 eV
energy without entropy = -90.75054159 energy(sigma->0) = -90.74098411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1852872E-04 (-0.2815993E-06)
number of electron 49.9999885 magnetization
augmentation part 2.0582327 magnetization
Broyden mixing:
rms(total) = 0.22838E-03 rms(broyden)= 0.22832E-03
rms(prec ) = 0.28435E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9951
7.8954 4.7027 2.7084 2.7084 1.9369 1.8437 1.1353 1.1353 1.0140 1.0140
0.9196 0.9196 1.0363 1.0363 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3118.83172970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04959856
PAW double counting = 5884.75452400 -5823.28995525
entropy T*S EENTRO = 0.01433185
eigenvalues EBANDS = -566.06277703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73622390 eV
energy without entropy = -90.75055575 energy(sigma->0) = -90.74100118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2219243E-05 (-0.5962093E-07)
number of electron 49.9999885 magnetization
augmentation part 2.0582327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1150.99463248
-Hartree energ DENC = -3118.83276851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04959986
PAW double counting = 5884.74634489 -5823.28175898
entropy T*S EENTRO = 0.01433302
eigenvalues EBANDS = -566.06176007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.73622612 eV
energy without entropy = -90.75055914 energy(sigma->0) = -90.74100379
--------------------------------------------------------------------------------------------------------
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 -79.6779 2 -79.7231 3 -79.6870 4 -79.5923 5 -93.0914
6 -93.0470 7 -93.1548 8 -93.2849 9 -39.6170 10 -39.6431
11 -39.6181 12 -39.6147 13 -39.7868 14 -39.6509 15 -40.6266
16 -39.7875 17 -39.6577 18 -40.7437
E-fermi : -5.6713 XC(G=0): -2.5603 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3277 2.00000
2 -23.8102 2.00000
3 -23.7182 2.00000
4 -23.1826 2.00000
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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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-16.759 20.563 0.053 0.029 -0.008 -0.067 -0.036 0.010
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-0.023 0.029 0.010 -10.240 0.054 -0.013 12.648 -0.072
0.006 -0.008 -0.044 0.054 -10.348 0.059 -0.072 12.792
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total augmentation occupancy for first ion, spin component: 1
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-0.009 -0.004 0.060 -0.073 0.421 0.017 -0.020 0.080
------------------------ 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 346.28022 1316.11614 -511.40386 -86.40976 -83.08461 -617.82049
Hartree 999.84205 1744.95592 374.02762 -61.83400 -60.64423 -411.97556
E(xc) -204.50803 -204.01707 -205.19498 -0.06811 0.03712 -0.45220
Local -1919.08936 -3619.76129 -457.12058 147.31988 143.72671 1013.92509
n-local 15.29696 14.20369 15.25120 0.64205 -1.03054 0.05781
augment 7.31520 7.02836 8.04991 -0.06208 0.10302 0.54870
Kinetic 742.47105 735.25972 766.22694 -1.44682 1.21738 16.37830
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.8588432 1.3185351 -2.6306824 -1.8588435 0.3248631 0.6616563
in kB -7.7847285 2.1125270 -4.2148198 -2.9781969 0.5204882 1.0600908
external PRESSURE = -3.2956738 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
-----------------------------------------------------------------------------------------------
-.485E+02 0.193E+03 0.740E+02 0.511E+02 -.210E+03 -.833E+02 -.251E+01 0.170E+02 0.918E+01 0.593E-04 -.795E-03 -.245E-03
-.175E+03 -.614E+02 0.562E+02 0.186E+03 0.661E+02 -.530E+02 -.103E+02 -.498E+01 -.333E+01 -.135E-04 0.326E-03 -.226E-04
0.105E+03 0.678E+02 -.180E+03 -.107E+03 -.736E+02 0.197E+03 0.162E+01 0.583E+01 -.167E+02 -.160E-03 0.151E-04 0.563E-03
0.150E+03 -.120E+03 0.859E+02 -.168E+03 0.124E+03 -.104E+03 0.187E+02 -.459E+01 0.175E+02 0.739E-04 0.264E-03 0.360E-04
0.108E+03 0.151E+03 -.911E+01 -.110E+03 -.153E+03 0.920E+01 0.191E+01 0.262E+01 0.477E-01 0.272E-03 0.203E-03 0.115E-03
-.171E+03 0.780E+02 0.496E+02 0.175E+03 -.785E+02 -.503E+02 -.321E+01 0.309E+00 0.631E+00 -.375E-03 -.154E-03 0.363E-04
0.975E+02 -.896E+02 -.145E+03 -.974E+02 0.917E+02 0.148E+03 0.642E-01 -.213E+01 -.252E+01 0.161E-04 -.412E-03 0.328E-03
-.525E+02 -.157E+03 0.791E+02 0.571E+02 0.159E+03 -.820E+02 -.503E+01 -.157E+01 0.300E+01 0.171E-03 0.504E-04 -.521E-04
0.777E+01 0.409E+02 -.319E+02 -.769E+01 -.434E+02 0.340E+02 -.138E+00 0.244E+01 -.210E+01 0.606E-05 -.645E-04 0.370E-04
0.423E+02 0.201E+02 0.301E+02 -.446E+02 -.204E+02 -.322E+02 0.231E+01 0.309E+00 0.215E+01 -.340E-05 -.299E-04 -.162E-04
-.295E+02 0.168E+02 0.451E+02 0.307E+02 -.176E+02 -.482E+02 -.113E+01 0.688E+00 0.294E+01 0.170E-04 -.458E-04 -.779E-04
-.451E+02 0.145E+02 -.268E+02 0.474E+02 -.150E+02 0.292E+02 -.223E+01 0.498E+00 -.227E+01 0.203E-04 -.161E-04 0.458E-04
0.470E+02 -.161E+02 -.231E+02 -.500E+02 0.168E+02 0.237E+02 0.300E+01 -.617E+00 -.868E+00 -.800E-06 -.710E-05 0.813E-04
-.151E+02 -.256E+02 -.483E+02 0.170E+02 0.268E+02 0.505E+02 -.191E+01 -.138E+01 -.209E+01 -.167E-05 0.305E-04 0.580E-04
-.133E+02 -.341E+02 -.848E+01 0.170E+02 0.365E+02 0.981E+01 -.418E+01 -.201E+01 -.145E+01 0.499E-05 0.502E-04 0.124E-04
-.161E+01 -.247E+02 0.501E+02 0.108E+01 0.256E+02 -.532E+02 0.279E+00 -.102E+01 0.305E+01 0.161E-04 0.624E-04 -.477E-04
-.359E+02 -.381E+02 -.120E+02 0.374E+02 0.401E+02 0.136E+02 -.214E+01 -.186E+01 -.125E+01 -.437E-04 0.469E-04 -.886E-05
0.307E+02 -.261E+02 0.774E+01 -.347E+02 0.248E+02 -.893E+01 0.438E+01 0.192E+01 0.130E+01 0.259E-04 0.560E-04 0.177E-04
-----------------------------------------------------------------------------------------------
0.547E+00 -.115E+02 -.717E+01 -.497E-13 -.853E-13 0.870E-13 -.544E+00 0.115E+02 0.719E+01 0.840E-04 -.420E-03 0.860E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75853 2.23832 4.86747 0.083875 0.046991 -0.108795
5.69881 4.75056 4.57875 0.143568 -0.206341 -0.115472
3.05438 3.53781 6.54110 -0.011265 0.052333 0.162316
3.29442 5.76935 5.07322 0.853378 -0.048485 -0.209323
3.32154 2.18285 5.65244 -0.091050 -0.039377 0.134656
6.07306 3.17305 4.55832 0.079581 -0.284992 -0.081225
2.86681 5.16818 6.55694 0.159893 -0.043006 -0.020337
4.84584 6.12729 4.46120 -0.450398 -0.107354 0.163362
3.37711 1.05567 6.61278 -0.061346 -0.096863 0.006105
2.23743 2.03619 4.64371 0.003749 -0.035427 -0.009527
6.59057 2.84589 3.21126 0.011119 -0.140072 -0.121029
7.09411 2.93991 5.60316 0.097567 -0.057053 0.119670
1.45653 5.46682 6.93347 0.019130 0.046332 -0.279750
3.77867 5.80693 7.54691 0.052804 -0.152168 0.118545
3.90824 8.13926 5.25500 -0.460821 0.425516 -0.117548
4.69112 6.58342 3.05893 -0.243648 -0.089989 -0.050077
5.81719 7.06596 5.11497 -0.574426 0.095687 0.293340
3.23649 7.83773 5.04094 0.388291 0.634268 0.115088
-----------------------------------------------------------------------------------
total drift: 0.003687 -0.006352 0.019475
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7362261171 eV
energy without entropy= -90.7505591354 energy(sigma->0) = -90.74100379
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.218
2 1.233 3.000 0.004 4.237
3 1.235 2.978 0.005 4.217
4 1.244 2.939 0.006 4.188
5 0.673 0.959 0.310 1.942
6 0.673 0.969 0.319 1.961
7 0.673 0.957 0.301 1.931
8 0.672 0.936 0.291 1.899
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 0.001 0.000 0.152
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 0.151 0.001 0.000 0.151
18 0.153 0.001 0.000 0.155
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.138
User time (sec): 159.242
System time (sec): 0.896
Elapsed time (sec): 160.288
Maximum memory used (kb): 882332.
Average memory used (kb): N/A
Minor page faults: 176268
Major page faults: 0
Voluntary context switches: 2917