iterations/neb0_image05_iter295_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 10:16:14
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 0.468 0.283 0.494- 5 1.64 6 1.64
2 0.615 0.506 0.528- 6 1.65 8 1.65
3 0.244 0.366 0.619- 5 1.64 7 1.64
4 0.186 0.614 0.515- 18 0.97 7 1.65
5 0.325 0.237 0.560- 10 1.48 9 1.50 3 1.64 1 1.64
6 0.617 0.350 0.475- 12 1.49 11 1.50 1 1.64 2 1.65
7 0.228 0.527 0.649- 14 1.48 13 1.50 3 1.64 4 1.65
8 0.578 0.654 0.467- 16 1.49 15 1.50 17 1.52 2 1.65
9 0.348 0.138 0.669- 5 1.50
10 0.244 0.179 0.450- 5 1.48
11 0.649 0.347 0.329- 6 1.50
12 0.715 0.273 0.556- 6 1.49
13 0.119 0.555 0.748- 7 1.50
14 0.361 0.566 0.700- 7 1.48
15 0.549 0.748 0.581- 8 1.50
16 0.460 0.646 0.377- 8 1.49
17 0.697 0.703 0.388- 8 1.52
18 0.207 0.580 0.427- 4 0.97
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)
0.467691810 0.282790180 0.493899480
0.614615500 0.505506710 0.528302030
0.244294870 0.366403810 0.618858860
0.186083600 0.614338000 0.514927550
0.325020750 0.237092880 0.559732640
0.616843300 0.349538300 0.475208460
0.227746120 0.527171760 0.649041430
0.577732790 0.654143490 0.467179110
0.347519360 0.137780330 0.669437650
0.244183120 0.179192770 0.450027600
0.649391600 0.347323420 0.328834060
0.715296990 0.273088220 0.556327290
0.119058910 0.555275890 0.747809520
0.360872230 0.566419170 0.699844730
0.549421410 0.747529900 0.580691210
0.460025890 0.645658550 0.376722290
0.697371560 0.703292590 0.387562160
0.206916270 0.579972200 0.426652190
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)
0.46769181 0.28279018 0.49389948
0.61461550 0.50550671 0.52830203
0.24429487 0.36640381 0.61885886
0.18608360 0.61433800 0.51492755
0.32502075 0.23709288 0.55973264
0.61684330 0.34953830 0.47520846
0.22774612 0.52717176 0.64904143
0.57773279 0.65414349 0.46717911
0.34751936 0.13778033 0.66943765
0.24418312 0.17919277 0.45002760
0.64939160 0.34732342 0.32883406
0.71529699 0.27308822 0.55632729
0.11905891 0.55527589 0.74780952
0.36087223 0.56641917 0.69984473
0.54942141 0.74752990 0.58069121
0.46002589 0.64565855 0.37672229
0.69737156 0.70329259 0.38756216
0.20691627 0.57997220 0.42665219
position of ions in cartesian coordinates (Angst):
4.67691810 2.82790180 4.93899480
6.14615500 5.05506710 5.28302030
2.44294870 3.66403810 6.18858860
1.86083600 6.14338000 5.14927550
3.25020750 2.37092880 5.59732640
6.16843300 3.49538300 4.75208460
2.27746120 5.27171760 6.49041430
5.77732790 6.54143490 4.67179110
3.47519360 1.37780330 6.69437650
2.44183120 1.79192770 4.50027600
6.49391600 3.47323420 3.28834060
7.15296990 2.73088220 5.56327290
1.19058910 5.55275890 7.47809520
3.60872230 5.66419170 6.99844730
5.49421410 7.47529900 5.80691210
4.60025890 6.45658550 3.76722290
6.97371560 7.03292590 3.87562160
2.06916270 5.79972200 4.26652190
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
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) : 0.3677358E+03 (-0.1430824E+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 = 902.78831401
-Hartree energ DENC = -2697.70478593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86672524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02383989
eigenvalues EBANDS = -269.91538876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.73584266 eV
energy without entropy = 367.75968255 energy(sigma->0) = 367.74378929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3630057E+03 (-0.3492510E+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 = 902.78831401
-Hartree energ DENC = -2697.70478593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86672524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00419067
eigenvalues EBANDS = -632.94910917
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.73015281 eV
energy without entropy = 4.72596214 energy(sigma->0) = 4.72875592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.9996393E+02 (-0.9962064E+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 = 902.78831401
-Hartree energ DENC = -2697.70478593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86672524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02519918
eigenvalues EBANDS = -732.93404924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23377875 eV
energy without entropy = -95.25897793 energy(sigma->0) = -95.24217848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4864531E+01 (-0.4852618E+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 = 902.78831401
-Hartree energ DENC = -2697.70478593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86672524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02933723
eigenvalues EBANDS = -737.80271786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09830931 eV
energy without entropy = -100.12764654 energy(sigma->0) = -100.10808839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9744530E-01 (-0.9740435E-01)
number of electron 49.9999853 magnetization
augmentation part 2.6752440 magnetization
Broyden mixing:
rms(total) = 0.22191E+01 rms(broyden)= 0.22180E+01
rms(prec ) = 0.27302E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2697.70478593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86672524
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02899510
eigenvalues EBANDS = -737.89982102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19575461 eV
energy without entropy = -100.22474971 energy(sigma->0) = -100.20541965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8633308E+01 (-0.3109854E+01)
number of electron 49.9999879 magnetization
augmentation part 2.1103211 magnetization
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11713E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2800.58417687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61981314
PAW double counting = 3099.26664911 -3037.67926698
entropy T*S EENTRO = 0.02569235
eigenvalues EBANDS = -631.63462268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56244674 eV
energy without entropy = -91.58813908 energy(sigma->0) = -91.57101085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8132003E+00 (-0.1772863E+00)
number of electron 49.9999881 magnetization
augmentation part 2.0274379 magnetization
Broyden mixing:
rms(total) = 0.48344E+00 rms(broyden)= 0.48335E+00
rms(prec ) = 0.59159E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2501
1.1161 1.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2826.12401280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66559954
PAW double counting = 4707.85596226 -4646.37437284
entropy T*S EENTRO = 0.02625642
eigenvalues EBANDS = -607.22214427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74924648 eV
energy without entropy = -90.77550291 energy(sigma->0) = -90.75799862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3786618E+00 (-0.5087734E-01)
number of electron 49.9999880 magnetization
augmentation part 2.0455815 magnetization
Broyden mixing:
rms(total) = 0.18037E+00 rms(broyden)= 0.18033E+00
rms(prec ) = 0.24391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
2.1360 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2841.40600036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.90392855
PAW double counting = 5408.99919873 -5347.52714855
entropy T*S EENTRO = 0.02594499
eigenvalues EBANDS = -592.78997330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37058472 eV
energy without entropy = -90.39652972 energy(sigma->0) = -90.37923305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8580353E-01 (-0.1395207E-01)
number of electron 49.9999879 magnetization
augmentation part 2.0545681 magnetization
Broyden mixing:
rms(total) = 0.57599E-01 rms(broyden)= 0.57489E-01
rms(prec ) = 0.10752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3221
2.2698 1.1190 1.1190 0.7803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2855.62379204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.83456317
PAW double counting = 5721.45958714 -5660.03554546
entropy T*S EENTRO = 0.02598793
eigenvalues EBANDS = -579.36904713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28478119 eV
energy without entropy = -90.31076912 energy(sigma->0) = -90.29344383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1315601E-01 (-0.2926031E-02)
number of electron 49.9999879 magnetization
augmentation part 2.0475245 magnetization
Broyden mixing:
rms(total) = 0.33385E-01 rms(broyden)= 0.33351E-01
rms(prec ) = 0.68701E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
2.2156 1.8033 1.0558 1.0558 0.7101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2861.45401236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11840320
PAW double counting = 5765.59859113 -5704.19465180
entropy T*S EENTRO = 0.02516564
eigenvalues EBANDS = -573.78858620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27162518 eV
energy without entropy = -90.29679081 energy(sigma->0) = -90.28001372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1156468E-02 (-0.1658674E-02)
number of electron 49.9999880 magnetization
augmentation part 2.0408278 magnetization
Broyden mixing:
rms(total) = 0.22491E-01 rms(broyden)= 0.22480E-01
rms(prec ) = 0.45307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
2.3822 2.3822 1.0956 1.0956 0.8197 0.7601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2866.71374893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27849505
PAW double counting = 5740.04749961 -5678.63266628
entropy T*S EENTRO = 0.02512136
eigenvalues EBANDS = -568.70094766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27278165 eV
energy without entropy = -90.29790301 energy(sigma->0) = -90.28115543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2656713E-02 (-0.4025745E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0446567 magnetization
Broyden mixing:
rms(total) = 0.11254E-01 rms(broyden)= 0.11239E-01
rms(prec ) = 0.28022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
2.5029 2.5029 1.1815 1.1815 1.0219 0.7387 0.7387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2868.76957796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30013925
PAW double counting = 5703.10524288 -5641.66529681
entropy T*S EENTRO = 0.02511003
eigenvalues EBANDS = -566.69452095
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27543836 eV
energy without entropy = -90.30054839 energy(sigma->0) = -90.28380837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3031813E-02 (-0.2184895E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0464097 magnetization
Broyden mixing:
rms(total) = 0.11458E-01 rms(broyden)= 0.11450E-01
rms(prec ) = 0.21271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4266
2.9224 2.4531 1.3448 1.1100 1.1100 0.9771 0.7479 0.7479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2870.36627824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32975033
PAW double counting = 5692.73228695 -5631.28318545
entropy T*S EENTRO = 0.02512122
eigenvalues EBANDS = -565.13963019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27847017 eV
energy without entropy = -90.30359139 energy(sigma->0) = -90.28684391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3097042E-02 (-0.1653900E-03)
number of electron 49.9999879 magnetization
augmentation part 2.0442887 magnetization
Broyden mixing:
rms(total) = 0.53411E-02 rms(broyden)= 0.53333E-02
rms(prec ) = 0.12107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5664
3.9307 2.5364 2.0766 1.1064 1.1064 0.9271 0.9271 0.7434 0.7434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2871.98691855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36699168
PAW double counting = 5696.95236356 -5635.50461585
entropy T*S EENTRO = 0.02514516
eigenvalues EBANDS = -563.55799842
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28156721 eV
energy without entropy = -90.30671237 energy(sigma->0) = -90.28994893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3180452E-02 (-0.7023599E-04)
number of electron 49.9999879 magnetization
augmentation part 2.0438252 magnetization
Broyden mixing:
rms(total) = 0.41763E-02 rms(broyden)= 0.41741E-02
rms(prec ) = 0.73995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
4.7212 2.4888 2.3939 1.1319 1.1319 0.9740 0.9740 1.0346 0.7330 0.7330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2872.89562241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37289345
PAW double counting = 5698.09299427 -5636.64301769
entropy T*S EENTRO = 0.02515519
eigenvalues EBANDS = -562.66061568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28474767 eV
energy without entropy = -90.30990285 energy(sigma->0) = -90.29313273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.2644069E-02 (-0.3812292E-04)
number of electron 49.9999879 magnetization
augmentation part 2.0442404 magnetization
Broyden mixing:
rms(total) = 0.22637E-02 rms(broyden)= 0.22613E-02
rms(prec ) = 0.41317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7839
6.1217 2.7774 2.2668 1.9017 1.0243 1.0243 1.0563 1.0563 0.9368 0.7289
0.7289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2873.15384915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37043820
PAW double counting = 5700.02265288 -5638.57381994
entropy T*S EENTRO = 0.02513823
eigenvalues EBANDS = -562.40141715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28739173 eV
energy without entropy = -90.31252996 energy(sigma->0) = -90.29577114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1287300E-02 (-0.1909596E-04)
number of electron 49.9999879 magnetization
augmentation part 2.0447665 magnetization
Broyden mixing:
rms(total) = 0.19199E-02 rms(broyden)= 0.19178E-02
rms(prec ) = 0.29143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8541
6.5958 3.1847 2.4528 1.9755 1.0495 1.0495 1.2126 1.1783 1.1783 0.9174
0.7271 0.7271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2873.04968853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35735975
PAW double counting = 5697.08452951 -5635.63461214
entropy T*S EENTRO = 0.02513956
eigenvalues EBANDS = -562.49487238
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28867903 eV
energy without entropy = -90.31381859 energy(sigma->0) = -90.29705889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.6464442E-03 (-0.9703166E-05)
number of electron 49.9999879 magnetization
augmentation part 2.0448136 magnetization
Broyden mixing:
rms(total) = 0.87956E-03 rms(broyden)= 0.87863E-03
rms(prec ) = 0.12982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
7.1300 3.5328 2.5599 2.1567 1.7058 1.0476 1.0476 1.1100 1.1100 0.9178
0.9178 0.7264 0.7264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2873.08441127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35761773
PAW double counting = 5699.61429413 -5638.16440886
entropy T*S EENTRO = 0.02514696
eigenvalues EBANDS = -562.46102937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28932548 eV
energy without entropy = -90.31447244 energy(sigma->0) = -90.29770780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2029965E-03 (-0.5562237E-05)
number of electron 49.9999879 magnetization
augmentation part 2.0444319 magnetization
Broyden mixing:
rms(total) = 0.98239E-03 rms(broyden)= 0.98160E-03
rms(prec ) = 0.12640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
7.4576 3.8456 2.5579 2.3635 1.5050 1.1265 1.1265 1.1503 1.1503 0.9846
0.9846 0.7268 0.7268 0.8523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2873.09997369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35892933
PAW double counting = 5700.11772660 -5638.66843932
entropy T*S EENTRO = 0.02514644
eigenvalues EBANDS = -562.44638305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28952847 eV
energy without entropy = -90.31467492 energy(sigma->0) = -90.29791062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4708116E-04 (-0.7648339E-06)
number of electron 49.9999879 magnetization
augmentation part 2.0444869 magnetization
Broyden mixing:
rms(total) = 0.35749E-03 rms(broyden)= 0.35737E-03
rms(prec ) = 0.50217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9218
7.6739 4.2056 2.4908 2.4908 1.7887 1.1148 1.1148 1.2881 1.2881 0.7260
0.7260 1.0244 1.0244 0.9867 0.8844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2873.07839032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35779590
PAW double counting = 5699.55682821 -5638.10732159
entropy T*S EENTRO = 0.02514282
eigenvalues EBANDS = -562.46709578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28957556 eV
energy without entropy = -90.31471838 energy(sigma->0) = -90.29795650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3875573E-04 (-0.1382431E-05)
number of electron 49.9999879 magnetization
augmentation part 2.0444937 magnetization
Broyden mixing:
rms(total) = 0.37041E-03 rms(broyden)= 0.37000E-03
rms(prec ) = 0.47206E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9420
7.9415 4.5490 2.7041 2.7041 1.9590 1.5695 1.1622 1.1622 1.1255 1.1255
0.9693 0.9693 0.9078 0.7259 0.7259 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2873.07833350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35798434
PAW double counting = 5699.20572112 -5637.75623669
entropy T*S EENTRO = 0.02514124
eigenvalues EBANDS = -562.46735604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28961431 eV
energy without entropy = -90.31475555 energy(sigma->0) = -90.29799472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9862308E-05 (-0.2477310E-06)
number of electron 49.9999879 magnetization
augmentation part 2.0444937 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 902.78831401
-Hartree energ DENC = -2873.07637759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35794796
PAW double counting = 5699.12799080 -5637.67841878
entropy T*S EENTRO = 0.02514296
eigenvalues EBANDS = -562.46937473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28962417 eV
energy without entropy = -90.31476713 energy(sigma->0) = -90.29800516
--------------------------------------------------------------------------------------------------------
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 -79.6956 2 -79.6289 3 -79.7091 4 -79.5992 5 -93.1276
6 -93.1615 7 -93.0047 8 -92.7434 9 -39.6430 10 -39.6173
11 -39.6347 12 -39.7174 13 -39.6332 14 -39.5507 15 -39.6932
16 -39.8025 17 -39.4819 18 -43.9738
E-fermi : -5.7532 XC(G=0): -2.6408 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2208 2.00000
2 -23.9870 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.685 -16.768 -0.010 -0.024 -0.002 0.012 0.030 0.003
-16.768 20.576 0.012 0.030 0.003 -0.016 -0.038 -0.004
-0.010 0.012 -10.246 0.014 -0.054 12.655 -0.018 0.072
-0.024 0.030 0.014 -10.233 0.043 -0.018 12.639 -0.058
-0.002 0.003 -0.054 0.043 -10.364 0.072 -0.058 12.813
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0.030 -0.038 -0.018 12.639 -0.058 0.025 -15.529 0.078
0.003 -0.004 0.072 -0.058 12.813 -0.097 0.078 -15.763
total augmentation occupancy for first ion, spin component: 1
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0.002 0.001 0.075 -0.058 0.441 0.022 -0.016 0.086
------------------------ 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 757.51453 881.52854 -736.25675 -66.04234 -33.56191 -299.41362
Hartree 1432.42069 1340.60844 100.04952 -28.77277 -33.76089 -205.94369
E(xc) -204.18054 -203.52305 -204.20963 -0.06895 0.07511 -0.28424
Local -2778.59816 -2780.72499 57.96529 89.31687 73.28673 495.04771
n-local 16.10165 15.65533 17.10328 -1.19929 -0.20921 0.63080
augment 7.97864 6.90195 6.95532 0.40227 -0.36874 0.43135
Kinetic 757.90057 729.12889 747.28250 6.80740 -5.32209 10.19142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3295616 -2.8918291 -3.5774102 0.4431845 0.1389985 0.6597197
in kB -5.3345482 -4.6332231 -5.7316454 0.7100601 0.2227002 1.0569879
external PRESSURE = -5.2331389 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.133E+03 0.779E+02 0.347E+02 -.137E+03 -.876E+02 0.116E+01 0.395E+01 0.969E+01 -.367E-03 -.380E-03 -.425E-03
-.122E+03 -.646E+02 -.744E+02 0.129E+03 0.656E+02 0.967E+02 -.698E+01 -.133E+01 -.223E+02 -.420E-03 0.231E-03 -.285E-03
0.128E+03 0.771E+02 -.970E+02 -.140E+03 -.826E+02 0.103E+03 0.120E+02 0.548E+01 -.584E+01 -.108E-03 0.379E-03 0.653E-03
0.112E+03 -.166E+03 0.669E+02 -.130E+03 0.197E+03 -.563E+02 0.175E+02 -.314E+02 -.105E+02 -.818E-06 -.619E-04 0.994E-03
0.600E+02 0.167E+03 -.123E+02 -.615E+02 -.170E+03 0.117E+02 0.153E+01 0.310E+01 0.571E+00 0.721E-03 0.496E-03 -.384E-04
-.140E+03 0.843E+02 0.609E+02 0.143E+03 -.853E+02 -.623E+02 -.315E+01 0.106E+01 0.134E+01 -.955E-03 -.140E-02 -.321E-03
0.369E+02 -.744E+02 -.141E+03 -.352E+02 0.763E+02 0.143E+03 -.171E+01 -.193E+01 -.215E+01 0.166E-03 -.211E-03 0.155E-03
-.189E+02 -.146E+03 0.543E+02 0.184E+02 0.149E+03 -.558E+02 0.995E+00 -.202E+01 0.131E+01 -.554E-03 0.108E-02 -.466E-03
-.426E+00 0.394E+02 -.344E+02 0.896E+00 -.413E+02 0.366E+02 -.459E+00 0.209E+01 -.228E+01 0.502E-04 -.647E-04 0.131E-03
0.289E+02 0.314E+02 0.329E+02 -.307E+02 -.328E+02 -.354E+02 0.175E+01 0.126E+01 0.239E+01 0.931E-04 -.428E-05 -.546E-04
-.212E+02 0.102E+02 0.491E+02 0.219E+02 -.103E+02 -.519E+02 -.672E+00 0.584E-01 0.303E+01 -.584E-04 -.546E-04 -.165E-03
-.373E+02 0.291E+02 -.188E+02 0.394E+02 -.307E+02 0.205E+02 -.212E+01 0.165E+01 -.174E+01 -.129E-05 -.459E-04 0.845E-04
0.315E+02 -.134E+02 -.405E+02 -.337E+02 0.139E+02 0.425E+02 0.230E+01 -.626E+00 -.207E+01 0.374E-04 -.199E-04 0.460E-04
-.235E+02 -.232E+02 -.378E+02 0.266E+02 0.243E+02 0.390E+02 -.290E+01 -.801E+00 -.110E+01 -.180E-04 0.426E-05 0.955E-04
-.228E+01 -.356E+02 -.245E+02 0.171E+01 0.375E+02 0.267E+02 0.588E+00 -.193E+01 -.236E+01 -.133E-03 0.907E-04 0.519E-04
0.166E+02 -.182E+02 0.365E+02 -.192E+02 0.180E+02 -.384E+02 0.244E+01 0.137E+00 0.189E+01 -.624E-04 0.554E-04 -.658E-04
-.285E+02 -.243E+02 0.252E+02 0.305E+02 0.252E+02 -.265E+02 -.234E+01 -.943E+00 0.154E+01 -.653E-04 0.308E-04 -.104E-03
-.286E+01 0.136E+02 0.977E+02 0.459E+01 -.163E+02 -.105E+03 -.165E+01 0.275E+01 0.766E+01 0.249E-04 -.143E-05 0.100E-03
-----------------------------------------------------------------------------------------------
-.182E+02 0.194E+02 0.209E+02 -.577E-13 -.817E-13 0.284E-13 0.182E+02 -.194E+02 -.209E+02 -.165E-02 0.120E-03 0.389E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67692 2.82790 4.93899 0.260434 0.005692 -0.027972
6.14615 5.05507 5.28302 0.036756 -0.314060 0.037753
2.44295 3.66404 6.18859 -0.340972 0.011953 0.076349
1.86084 6.14338 5.14928 -0.107366 -0.128269 0.004718
3.25021 2.37093 5.59733 0.080161 -0.088452 -0.011409
6.16843 3.49538 4.75208 -0.243671 0.004249 -0.039638
2.27746 5.27172 6.49041 -0.039297 -0.025914 -0.041393
5.77733 6.54143 4.67179 0.545067 0.403439 -0.116570
3.47519 1.37780 6.69438 0.010972 0.154616 -0.074052
2.44183 1.79193 4.50028 -0.095151 -0.080512 -0.059662
6.49392 3.47323 3.28834 -0.024729 -0.023980 0.166753
7.15297 2.73088 5.56327 -0.014312 0.050401 -0.004672
1.19059 5.55276 7.47810 0.136682 -0.156416 -0.085799
3.60872 5.66419 6.99845 0.167228 0.276582 0.134323
5.49421 7.47530 5.80691 0.019193 -0.101455 -0.126388
4.60026 6.45659 3.76722 -0.117897 0.004311 -0.071645
6.97372 7.03293 3.87562 -0.362376 -0.046723 0.199379
2.06916 5.79972 4.26652 0.089278 0.054538 0.039925
-----------------------------------------------------------------------------------
total drift: 0.000522 0.018558 -0.000299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2896241737 eV
energy without entropy= -90.3147671308 energy(sigma->0) = -90.29800516
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.984 0.004 4.220
2 1.238 2.965 0.006 4.209
3 1.233 2.981 0.004 4.219
4 1.243 2.949 0.010 4.203
5 0.670 0.956 0.314 1.940
6 0.670 0.950 0.303 1.923
7 0.675 0.958 0.302 1.935
8 0.688 0.974 0.201 1.863
9 0.151 0.001 0.000 0.152
10 0.153 0.001 0.000 0.154
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.149 0.001 0.000 0.150
16 0.152 0.001 0.000 0.153
17 0.148 0.001 0.000 0.148
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.301
User time (sec): 156.513
System time (sec): 0.788
Elapsed time (sec): 157.822
Maximum memory used (kb): 886824.
Average memory used (kb): N/A
Minor page faults: 167496
Major page faults: 0
Voluntary context switches: 4322