./iterations/neb0_image09_iter262_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 08:44:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.472 0.214 0.495- 6 1.64 5 1.64
2 0.570 0.450 0.407- 8 1.64 6 1.64
3 0.323 0.350 0.674- 7 1.64 5 1.64
4 0.375 0.580 0.542- 7 1.64 8 1.64
5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.607 0.295 0.446- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.672- 13 1.49 14 1.49 4 1.64 3 1.64
8 0.512 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.334 0.098 0.673- 5 1.48
10 0.219 0.210 0.486- 5 1.49
11 0.659 0.228 0.324- 6 1.49
12 0.706 0.294 0.557- 6 1.49
13 0.156 0.544 0.660- 7 1.49
14 0.359 0.567 0.798- 7 1.49
15 0.314 0.917 0.435- 18 0.75
16 0.476 0.672 0.330- 8 1.48
17 0.615 0.668 0.534- 8 1.49
18 0.278 0.859 0.465- 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)
0.472405990 0.213739900 0.494563110
0.570388820 0.450456160 0.407291000
0.322770540 0.350435360 0.674130620
0.374858130 0.580271030 0.541537290
0.333220390 0.214769650 0.581744510
0.606634440 0.294829590 0.446121740
0.300507370 0.513365630 0.671940200
0.512046460 0.597072850 0.452549040
0.334240390 0.097914190 0.673113400
0.219014510 0.210177740 0.486315150
0.658853990 0.228395370 0.323938870
0.706492420 0.293946970 0.556929450
0.155675810 0.544466110 0.659783920
0.359185340 0.567098840 0.797602250
0.314473340 0.916833080 0.434732240
0.476125980 0.672025080 0.329589090
0.615169960 0.667665330 0.533806540
0.278022270 0.859055020 0.465369230
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)
0.47240599 0.21373990 0.49456311
0.57038882 0.45045616 0.40729100
0.32277054 0.35043536 0.67413062
0.37485813 0.58027103 0.54153729
0.33322039 0.21476965 0.58174451
0.60663444 0.29482959 0.44612174
0.30050737 0.51336563 0.67194020
0.51204646 0.59707285 0.45254904
0.33424039 0.09791419 0.67311340
0.21901451 0.21017774 0.48631515
0.65885399 0.22839537 0.32393887
0.70649242 0.29394697 0.55692945
0.15567581 0.54446611 0.65978392
0.35918534 0.56709884 0.79760225
0.31447334 0.91683308 0.43473224
0.47612598 0.67202508 0.32958909
0.61516996 0.66766533 0.53380654
0.27802227 0.85905502 0.46536923
position of ions in cartesian coordinates (Angst):
4.72405990 2.13739900 4.94563110
5.70388820 4.50456160 4.07291000
3.22770540 3.50435360 6.74130620
3.74858130 5.80271030 5.41537290
3.33220390 2.14769650 5.81744510
6.06634440 2.94829590 4.46121740
3.00507370 5.13365630 6.71940200
5.12046460 5.97072850 4.52549040
3.34240390 0.97914190 6.73113400
2.19014510 2.10177740 4.86315150
6.58853990 2.28395370 3.23938870
7.06492420 2.93946970 5.56929450
1.55675810 5.44466110 6.59783920
3.59185340 5.67098840 7.97602250
3.14473340 9.16833080 4.34732240
4.76125980 6.72025080 3.29589090
6.15169960 6.67665330 5.33806540
2.78022270 8.59055020 4.65369230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1351
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 : 624
total energy-change (2. order) : 0.3741587E+03 (-0.1428183E+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 = 1068.71060876
-Hartree energ DENC = -2859.93380695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05393501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02029544
eigenvalues EBANDS = -267.41715326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.15869699 eV
energy without entropy = 374.13840155 energy(sigma->0) = 374.15193184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708556E+03 (-0.3581925E+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 = 1068.71060876
-Hartree energ DENC = -2859.93380695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05393501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145458
eigenvalues EBANDS = -638.25394840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.30306100 eV
energy without entropy = 3.30160641 energy(sigma->0) = 3.30257613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1001628E+03 (-0.9983762E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -2859.93380695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05393501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01430708
eigenvalues EBANDS = -738.42957565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.85971375 eV
energy without entropy = -96.87402083 energy(sigma->0) = -96.86448278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4435247E+01 (-0.4424929E+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 = 1068.71060876
-Hartree energ DENC = -2859.93380695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05393501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01759172
eigenvalues EBANDS = -742.86810709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29496056 eV
energy without entropy = -101.31255228 energy(sigma->0) = -101.30082446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8605799E-01 (-0.8602154E-01)
number of electron 49.9999986 magnetization
augmentation part 2.7040280 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22721E+01
rms(prec ) = 0.27769E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -2859.93380695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05393501
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01724250
eigenvalues EBANDS = -742.95381586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.38101855 eV
energy without entropy = -101.39826105 energy(sigma->0) = -101.38676605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8695920E+01 (-0.3105453E+01)
number of electron 49.9999985 magnetization
augmentation part 2.1346963 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
1.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -2962.14929893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90578676
PAW double counting = 3158.78906886 -3097.18702050
entropy T*S EENTRO = 0.01772935
eigenvalues EBANDS = -637.40712364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68509814 eV
energy without entropy = -92.70282749 energy(sigma->0) = -92.69100792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8720326E+00 (-0.1723062E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0488250 magnetization
Broyden mixing:
rms(total) = 0.47959E+00 rms(broyden)= 0.47952E+00
rms(prec ) = 0.58325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1133 1.4391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -2988.57180797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09327404
PAW double counting = 4878.15811247 -4816.68257752
entropy T*S EENTRO = 0.01549187
eigenvalues EBANDS = -612.17131840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81306556 eV
energy without entropy = -91.82855743 energy(sigma->0) = -91.81822951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3762028E+00 (-0.5423709E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0673159 magnetization
Broyden mixing:
rms(total) = 0.16285E+00 rms(broyden)= 0.16284E+00
rms(prec ) = 0.22169E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1948 1.1117 1.1117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3004.20181717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40049227
PAW double counting = 5648.87640719 -5587.41418590
entropy T*S EENTRO = 0.01410211
eigenvalues EBANDS = -597.45762119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43686272 eV
energy without entropy = -91.45096484 energy(sigma->0) = -91.44156343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8128083E-01 (-0.1324664E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0696876 magnetization
Broyden mixing:
rms(total) = 0.42272E-01 rms(broyden)= 0.42252E-01
rms(prec ) = 0.84978E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
2.4342 1.0970 1.0970 1.6853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3019.92436429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40576860
PAW double counting = 5950.55054814 -5889.14116632
entropy T*S EENTRO = 0.01407519
eigenvalues EBANDS = -582.60620317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35558189 eV
energy without entropy = -91.36965708 energy(sigma->0) = -91.36027362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8151506E-02 (-0.4477480E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0589580 magnetization
Broyden mixing:
rms(total) = 0.30197E-01 rms(broyden)= 0.30185E-01
rms(prec ) = 0.52913E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
2.4808 2.4808 0.9478 1.1603 1.1603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3029.78392150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79320291
PAW double counting = 5962.27936603 -5900.88528896
entropy T*S EENTRO = 0.01442993
eigenvalues EBANDS = -573.11097876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34743039 eV
energy without entropy = -91.36186032 energy(sigma->0) = -91.35224036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4527898E-02 (-0.1273344E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0662333 magnetization
Broyden mixing:
rms(total) = 0.13833E-01 rms(broyden)= 0.13825E-01
rms(prec ) = 0.29393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
2.8095 1.9554 1.9554 0.9458 1.1567 1.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3030.95231339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70066849
PAW double counting = 5883.81533650 -5822.37439366
entropy T*S EENTRO = 0.01436248
eigenvalues EBANDS = -571.90137865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35195828 eV
energy without entropy = -91.36632076 energy(sigma->0) = -91.35674578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3120419E-02 (-0.2858268E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0667136 magnetization
Broyden mixing:
rms(total) = 0.11117E-01 rms(broyden)= 0.11116E-01
rms(prec ) = 0.19168E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7782
3.5930 2.5239 2.0606 1.1521 1.1521 0.9678 0.9980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3033.95796336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79955062
PAW double counting = 5900.39460295 -5838.95060396
entropy T*S EENTRO = 0.01433882
eigenvalues EBANDS = -569.00076373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35507870 eV
energy without entropy = -91.36941753 energy(sigma->0) = -91.35985831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) :-0.3547187E-02 (-0.1669279E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0639672 magnetization
Broyden mixing:
rms(total) = 0.41588E-02 rms(broyden)= 0.41549E-02
rms(prec ) = 0.85908E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8672
4.4339 2.5530 2.1826 1.4679 0.9544 1.0315 1.1573 1.1573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3035.62060404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81930358
PAW double counting = 5902.21678654 -5840.77481337
entropy T*S EENTRO = 0.01439270
eigenvalues EBANDS = -567.35945126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35862589 eV
energy without entropy = -91.37301858 energy(sigma->0) = -91.36342345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3323682E-02 (-0.5604281E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0639852 magnetization
Broyden mixing:
rms(total) = 0.30560E-02 rms(broyden)= 0.30542E-02
rms(prec ) = 0.51648E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
5.5573 2.6857 2.2925 1.6070 0.9272 1.0824 1.0824 1.0744 1.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3036.13343531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81963181
PAW double counting = 5906.04923107 -5844.60737972
entropy T*S EENTRO = 0.01441420
eigenvalues EBANDS = -566.85017157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36194957 eV
energy without entropy = -91.37636377 energy(sigma->0) = -91.36675430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1376909E-02 (-0.1295129E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0635575 magnetization
Broyden mixing:
rms(total) = 0.30004E-02 rms(broyden)= 0.30001E-02
rms(prec ) = 0.43333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9868
6.1510 2.7584 2.1805 2.0998 0.9560 0.9560 1.2315 1.2315 1.1519 1.1519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3036.31980687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82367388
PAW double counting = 5907.12286608 -5845.68262984
entropy T*S EENTRO = 0.01440809
eigenvalues EBANDS = -566.66759778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36332648 eV
energy without entropy = -91.37773457 energy(sigma->0) = -91.36812918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.1347426E-02 (-0.3192160E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0646100 magnetization
Broyden mixing:
rms(total) = 0.19558E-02 rms(broyden)= 0.19535E-02
rms(prec ) = 0.26963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0007
6.8284 3.2013 2.5304 2.0013 1.1569 1.1569 1.1627 0.9442 0.9442 1.0405
1.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3036.17979339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81044662
PAW double counting = 5900.83152686 -5839.38861649
entropy T*S EENTRO = 0.01438436
eigenvalues EBANDS = -566.79838183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36467391 eV
energy without entropy = -91.37905827 energy(sigma->0) = -91.36946869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2487910E-03 (-0.4220942E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0645303 magnetization
Broyden mixing:
rms(total) = 0.12138E-02 rms(broyden)= 0.12136E-02
rms(prec ) = 0.16251E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0111
7.0936 3.4629 2.5906 2.1356 1.6205 1.1214 1.1214 1.1392 1.1392 0.9363
0.9363 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3036.21098977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81190873
PAW double counting = 5902.49609987 -5841.05388356
entropy T*S EENTRO = 0.01439504
eigenvalues EBANDS = -566.76821296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36492270 eV
energy without entropy = -91.37931774 energy(sigma->0) = -91.36972104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2535720E-03 (-0.5448511E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0644266 magnetization
Broyden mixing:
rms(total) = 0.10167E-02 rms(broyden)= 0.10159E-02
rms(prec ) = 0.12913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0258
7.2379 4.0581 2.5259 2.5259 1.8430 1.1475 1.1475 1.0661 1.0661 0.9123
0.9123 0.9466 0.9466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3036.18049447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81068101
PAW double counting = 5902.20801986 -5840.76564364
entropy T*S EENTRO = 0.01440170
eigenvalues EBANDS = -566.79790068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36517627 eV
energy without entropy = -91.37957797 energy(sigma->0) = -91.36997683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.8715958E-04 (-0.8061917E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0643344 magnetization
Broyden mixing:
rms(total) = 0.51185E-03 rms(broyden)= 0.51178E-03
rms(prec ) = 0.67195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0538
7.6589 4.4300 2.7533 2.3738 1.9530 1.0568 1.0568 1.1709 1.1709 1.1671
1.1671 0.9282 0.9282 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3036.17214402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81060848
PAW double counting = 5902.60956852 -5841.16741050
entropy T*S EENTRO = 0.01439970
eigenvalues EBANDS = -566.80604557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36526343 eV
energy without entropy = -91.37966313 energy(sigma->0) = -91.37006333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3363647E-04 (-0.1531341E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0642334 magnetization
Broyden mixing:
rms(total) = 0.35020E-03 rms(broyden)= 0.34948E-03
rms(prec ) = 0.45922E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9956
7.7165 4.5535 2.7011 2.5152 1.8759 0.9976 0.9976 1.1795 1.1795 1.1454
1.1454 1.2273 0.9304 0.9304 0.8391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3036.18715786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81166978
PAW double counting = 5902.97631060 -5841.53436991
entropy T*S EENTRO = 0.01439619
eigenvalues EBANDS = -566.79190581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36529706 eV
energy without entropy = -91.37969326 energy(sigma->0) = -91.37009580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1258758E-04 (-0.2446673E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0642411 magnetization
Broyden mixing:
rms(total) = 0.26183E-03 rms(broyden)= 0.26180E-03
rms(prec ) = 0.33597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0235
7.8747 4.7792 2.7488 2.5934 1.9859 1.6864 1.0436 1.0436 1.2800 1.2800
1.1431 1.1431 0.9419 0.9419 0.9448 0.9448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3036.18081647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81124042
PAW double counting = 5902.84525497 -5841.40325255
entropy T*S EENTRO = 0.01439729
eigenvalues EBANDS = -566.79789326
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36530965 eV
energy without entropy = -91.37970695 energy(sigma->0) = -91.37010875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.6807749E-05 (-0.2037223E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0642411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1068.71060876
-Hartree energ DENC = -3036.18047366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81124539
PAW double counting = 5902.88482525 -5841.44281163
entropy T*S EENTRO = 0.01439838
eigenvalues EBANDS = -566.79826014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36531646 eV
energy without entropy = -91.37971484 energy(sigma->0) = -91.37011592
--------------------------------------------------------------------------------------------------------
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 -79.6973 2 -79.7102 3 -79.7310 4 -79.7395 5 -93.1375
6 -93.1477 7 -93.1680 8 -93.1462 9 -39.6782 10 -39.6566
11 -39.6830 12 -39.6404 13 -39.7072 14 -39.7045 15 -40.4305
16 -39.6745 17 -39.6645 18 -40.4322
E-fermi : -5.7125 XC(G=0): -2.6027 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3221 2.00000
2 -23.7964 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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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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-16.764 20.571 0.050 0.024 -0.003 -0.063 -0.030 0.003
-0.039 0.050 -10.247 0.012 -0.036 12.658 -0.016 0.049
-0.019 0.024 0.012 -10.253 0.064 -0.016 12.665 -0.086
0.002 -0.003 -0.036 0.064 -10.349 0.049 -0.086 12.794
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total augmentation occupancy for first ion, spin component: 1
3.017 0.577 0.137 0.064 -0.008 0.056 0.026 -0.003
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0.137 0.127 2.261 -0.028 0.072 0.276 -0.017 0.050
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-0.003 -0.001 0.050 -0.087 0.417 0.014 -0.024 0.079
------------------------ 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 133.30692 1242.46510 -307.06352 -39.09519 -35.84732 -730.06913
Hartree 829.00349 1686.79590 520.38045 -34.32450 -23.36000 -471.78803
E(xc) -204.56705 -203.95072 -204.85587 0.05642 -0.07746 -0.65471
Local -1540.84469 -3485.80173 -803.92599 75.78994 56.17863 1176.54359
n-local 14.86709 13.81121 15.31441 -0.44422 0.23800 0.98142
augment 7.63188 6.97794 7.99708 0.00561 0.04883 0.78420
Kinetic 750.10664 729.35539 761.55400 -1.93458 2.86302 23.97739
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9626681 -2.8138418 -3.0663906 0.0534797 0.0436997 -0.2252723
in kB -4.7467197 -4.5082736 -4.9129014 0.0856840 0.0700146 -0.3609262
external PRESSURE = -4.7226316 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.184E+03 0.577E+02 0.357E+02 -.200E+03 -.653E+02 -.873E+00 0.160E+02 0.764E+01 0.319E-04 -.416E-04 0.378E-04
-.130E+03 -.441E+02 0.156E+03 0.134E+03 0.456E+02 -.173E+03 -.420E+01 -.156E+01 0.168E+02 0.492E-04 0.154E-03 -.509E-04
0.840E+02 0.561E+02 -.186E+03 -.816E+02 -.615E+02 0.205E+03 -.245E+01 0.545E+01 -.186E+02 -.953E-05 0.143E-04 0.304E-03
0.899E+02 -.159E+03 0.184E+02 -.102E+03 0.168E+03 -.268E+02 0.125E+02 -.976E+01 0.843E+01 0.186E-03 0.280E-04 0.109E-03
0.114E+03 0.139E+03 -.189E+02 -.117E+03 -.141E+03 0.188E+02 0.255E+01 0.236E+01 0.107E+00 0.857E-04 0.160E-03 0.180E-03
-.166E+03 0.807E+02 0.417E+02 0.169E+03 -.820E+02 -.417E+02 -.324E+01 0.137E+01 -.843E-01 -.117E-03 -.212E-04 0.112E-04
0.106E+03 -.916E+02 -.132E+03 -.107E+03 0.933E+02 0.134E+03 0.166E+01 -.170E+01 -.225E+01 0.494E-04 -.230E-03 0.195E-03
-.772E+02 -.154E+03 0.606E+02 0.787E+02 0.157E+03 -.613E+02 -.152E+01 -.298E+01 0.651E+00 0.434E-04 0.311E-04 -.321E-04
0.925E+01 0.407E+02 -.315E+02 -.923E+01 -.432E+02 0.335E+02 -.260E-01 0.254E+01 -.198E+01 -.191E-04 -.331E-04 0.375E-04
0.451E+02 0.154E+02 0.269E+02 -.476E+02 -.155E+02 -.290E+02 0.242E+01 0.107E+00 0.203E+01 -.164E-04 0.340E-05 0.172E-04
-.288E+02 0.254E+02 0.401E+02 0.299E+02 -.268E+02 -.428E+02 -.113E+01 0.143E+01 0.265E+01 0.154E-04 -.167E-04 -.580E-04
-.453E+02 0.945E+01 -.280E+02 0.474E+02 -.947E+01 0.303E+02 -.211E+01 0.258E-01 -.233E+01 0.173E-04 0.248E-04 0.384E-04
0.506E+02 -.169E+02 -.922E+01 -.537E+02 0.175E+02 0.896E+01 0.311E+01 -.671E+00 0.267E+00 -.151E-04 -.786E-05 0.568E-04
-.669E+01 -.234E+02 -.489E+02 0.795E+01 0.245E+02 0.515E+02 -.126E+01 -.114E+01 -.270E+01 0.104E-04 0.166E-04 0.432E-04
-.185E+00 -.131E+02 0.176E+02 0.270E+01 0.170E+02 -.198E+02 -.247E+01 -.390E+01 0.209E+01 0.366E-04 -.197E-04 0.244E-04
0.272E+01 -.316E+02 0.433E+02 -.348E+01 0.333E+02 -.459E+02 0.792E+00 -.163E+01 0.267E+01 0.165E-04 0.352E-04 -.347E-04
-.388E+02 -.331E+02 -.182E+02 0.410E+02 0.346E+02 0.199E+02 -.218E+01 -.150E+01 -.171E+01 -.269E-04 0.531E-05 0.903E-05
0.224E+02 0.852E+01 -.146E+01 -.249E+02 -.125E+02 0.357E+01 0.248E+01 0.394E+01 -.207E+01 0.553E-04 0.127E-04 0.243E-04
-----------------------------------------------------------------------------------------------
-.406E+01 -.837E+01 -.116E+02 0.178E-12 -.426E-13 0.449E-13 0.404E+01 0.835E+01 0.117E+02 0.393E-03 0.115E-03 0.912E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72406 2.13740 4.94563 -0.000063 -0.027713 -0.006678
5.70389 4.50456 4.07291 0.036435 -0.050848 -0.003463
3.22771 3.50435 6.74131 -0.016109 0.020846 0.022384
3.74858 5.80271 5.41537 -0.015909 0.019108 0.035800
3.33220 2.14770 5.81745 0.012491 -0.007123 -0.009150
6.06634 2.94830 4.46122 0.005173 0.038590 -0.014998
3.00507 5.13366 6.71940 0.009273 -0.008336 -0.026140
5.12046 5.97073 4.52549 -0.004480 -0.001196 -0.011664
3.34240 0.97914 6.73113 -0.002886 -0.001322 0.020832
2.19015 2.10178 4.86315 -0.014658 -0.005710 -0.000049
6.58854 2.28395 3.23939 -0.016407 0.010901 0.020340
7.06492 2.93947 5.56929 -0.006857 0.007518 -0.016668
1.55676 5.44466 6.59784 -0.011814 -0.004843 0.011017
3.59185 5.67099 7.97602 -0.000397 0.010419 -0.005318
3.14473 9.16833 4.34732 0.039402 0.070883 -0.051422
4.76126 6.72025 3.29589 0.030841 -0.007028 0.004285
6.15170 6.67665 5.33807 -0.003340 -0.001173 -0.003559
2.78022 8.59055 4.65369 -0.040693 -0.062975 0.034450
-----------------------------------------------------------------------------------
total drift: -0.017250 -0.015640 0.019942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3653164600 eV
energy without entropy= -91.3797148354 energy(sigma->0) = -91.37011592
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.977 0.005 4.217
2 1.235 2.976 0.005 4.216
3 1.237 2.973 0.005 4.214
4 1.235 2.975 0.005 4.216
5 0.673 0.956 0.306 1.935
6 0.671 0.955 0.307 1.932
7 0.673 0.956 0.306 1.935
8 0.672 0.956 0.307 1.935
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.271
User time (sec): 158.427
System time (sec): 0.844
Elapsed time (sec): 159.457
Maximum memory used (kb): 894224.
Average memory used (kb): N/A
Minor page faults: 159216
Major page faults: 0
Voluntary context switches: 3180