./iterations/neb0_image09_iter37_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:11:32
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 0.494- 6 1.64 5 1.65
2 0.559 0.451 0.402- 8 1.64 6 1.65
3 0.329 0.355 0.674- 5 1.63 7 1.65
4 0.368 0.586 0.537- 8 1.64 7 1.65
5 0.336 0.217 0.587- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.517 0.669- 13 1.48 14 1.48 3 1.65 4 1.65
8 0.507 0.599 0.451- 16 1.49 17 1.50 2 1.64 4 1.64
9 0.342 0.104 0.683- 5 1.48
10 0.218 0.208 0.497- 5 1.49
11 0.658 0.230 0.326- 6 1.48
12 0.703 0.308 0.555- 6 1.49
13 0.149 0.536 0.659- 7 1.48
14 0.348 0.575 0.795- 7 1.48
15 0.323 0.879 0.413- 18 0.75
16 0.482 0.675 0.326- 8 1.49
17 0.610 0.666 0.536- 8 1.50
18 0.307 0.854 0.482- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471868100 0.213503430 0.494416980
0.558660380 0.451225460 0.401827710
0.329350140 0.355182060 0.674012400
0.368001260 0.585794700 0.537292070
0.335862680 0.216990230 0.586923510
0.602622450 0.298617050 0.444907930
0.296002480 0.516516460 0.669182350
0.506960260 0.598945810 0.450760090
0.341673260 0.104473000 0.683015770
0.218023870 0.208374330 0.496582520
0.658431890 0.230141800 0.325982600
0.702554910 0.308039230 0.554825530
0.149351330 0.536419240 0.659320080
0.347840080 0.574902210 0.795345100
0.323220740 0.878793010 0.413071940
0.481970660 0.675383620 0.325601350
0.610457930 0.665574990 0.536397680
0.307233740 0.853641320 0.481592390
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)
0.47186810 0.21350343 0.49441698
0.55866038 0.45122546 0.40182771
0.32935014 0.35518206 0.67401240
0.36800126 0.58579470 0.53729207
0.33586268 0.21699023 0.58692351
0.60262245 0.29861705 0.44490793
0.29600248 0.51651646 0.66918235
0.50696026 0.59894581 0.45076009
0.34167326 0.10447300 0.68301577
0.21802387 0.20837433 0.49658252
0.65843189 0.23014180 0.32598260
0.70255491 0.30803923 0.55482553
0.14935133 0.53641924 0.65932008
0.34784008 0.57490221 0.79534510
0.32322074 0.87879301 0.41307194
0.48197066 0.67538362 0.32560135
0.61045793 0.66557499 0.53639768
0.30723374 0.85364132 0.48159239
position of ions in cartesian coordinates (Angst):
4.71868100 2.13503430 4.94416980
5.58660380 4.51225460 4.01827710
3.29350140 3.55182060 6.74012400
3.68001260 5.85794700 5.37292070
3.35862680 2.16990230 5.86923510
6.02622450 2.98617050 4.44907930
2.96002480 5.16516460 6.69182350
5.06960260 5.98945810 4.50760090
3.41673260 1.04473000 6.83015770
2.18023870 2.08374330 4.96582520
6.58431890 2.30141800 3.25982600
7.02554910 3.08039230 5.54825530
1.49351330 5.36419240 6.59320080
3.47840080 5.74902210 7.95345100
3.23220740 8.78793010 4.13071940
4.81970660 6.75383620 3.25601350
6.10457930 6.65574990 5.36397680
3.07233740 8.53641320 4.81592390
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4060 (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) : 0.3748894E+03 (-0.1428342E+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 = 1082.26074712
-Hartree energ DENC = -2873.19283921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10367693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01560924
eigenvalues EBANDS = -267.02256402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.88944804 eV
energy without entropy = 374.87383881 energy(sigma->0) = 374.88424496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3723332E+03 (-0.3598677E+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 = 1082.26074712
-Hartree energ DENC = -2873.19283921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10367693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00447390
eigenvalues EBANDS = -639.34459422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.55628250 eV
energy without entropy = 2.55180860 energy(sigma->0) = 2.55479120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9931764E+02 (-0.9898759E+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 = 1082.26074712
-Hartree energ DENC = -2873.19283921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10367693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01408578
eigenvalues EBANDS = -738.67184843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.76135982 eV
energy without entropy = -96.77544560 energy(sigma->0) = -96.76605508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4485473E+01 (-0.4476147E+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 = 1082.26074712
-Hartree energ DENC = -2873.19283921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10367693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01785340
eigenvalues EBANDS = -743.16108867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24683244 eV
energy without entropy = -101.26468585 energy(sigma->0) = -101.25278358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8858761E-01 (-0.8854777E-01)
number of electron 49.9999950 magnetization
augmentation part 2.7003402 magnetization
Broyden mixing:
rms(total) = 0.22732E+01 rms(broyden)= 0.22723E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -2873.19283921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10367693
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01755629
eigenvalues EBANDS = -743.24937916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.33542005 eV
energy without entropy = -101.35297634 energy(sigma->0) = -101.34127215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8674509E+01 (-0.3084239E+01)
number of electron 49.9999956 magnetization
augmentation part 2.1325433 magnetization
Broyden mixing:
rms(total) = 0.11935E+01 rms(broyden)= 0.11931E+01
rms(prec ) = 0.13262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -2975.22699333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93973270
PAW double counting = 3160.47717934 -3098.87044740
entropy T*S EENTRO = 0.01643212
eigenvalues EBANDS = -637.89271328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66091155 eV
energy without entropy = -92.67734366 energy(sigma->0) = -92.66638892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8755590E+00 (-0.1721810E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0458967 magnetization
Broyden mixing:
rms(total) = 0.47949E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.58359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1124 1.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3001.79050622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13036845
PAW double counting = 4887.50759912 -4826.02910201
entropy T*S EENTRO = 0.01465782
eigenvalues EBANDS = -612.51426801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78535255 eV
energy without entropy = -91.80001036 energy(sigma->0) = -91.79023849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3768657E+00 (-0.5427866E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0647018 magnetization
Broyden mixing:
rms(total) = 0.16381E+00 rms(broyden)= 0.16380E+00
rms(prec ) = 0.22321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4730
2.1953 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3017.48322990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43261430
PAW double counting = 5657.03589181 -5595.56925142
entropy T*S EENTRO = 0.01364065
eigenvalues EBANDS = -597.73405065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40848689 eV
energy without entropy = -91.42212754 energy(sigma->0) = -91.41303378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8289396E-01 (-0.1317008E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0671266 magnetization
Broyden mixing:
rms(total) = 0.42564E-01 rms(broyden)= 0.42542E-01
rms(prec ) = 0.86201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
2.4293 1.0972 1.0972 1.6800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3033.31828391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43681332
PAW double counting = 5960.73776934 -5899.32375590
entropy T*S EENTRO = 0.01358460
eigenvalues EBANDS = -582.76761869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32559293 eV
energy without entropy = -91.33917753 energy(sigma->0) = -91.33012113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8992122E-02 (-0.4447954E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0565417 magnetization
Broyden mixing:
rms(total) = 0.30124E-01 rms(broyden)= 0.30112E-01
rms(prec ) = 0.53590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
2.4873 2.4873 0.9519 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3043.21439907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82238000
PAW double counting = 5972.94830734 -5911.54937040
entropy T*S EENTRO = 0.01382153
eigenvalues EBANDS = -573.23323852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31660081 eV
energy without entropy = -91.33042234 energy(sigma->0) = -91.32120799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4436531E-02 (-0.1312198E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0638659 magnetization
Broyden mixing:
rms(total) = 0.14697E-01 rms(broyden)= 0.14688E-01
rms(prec ) = 0.30192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6357
2.7460 2.1121 1.6856 0.9494 1.1605 1.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3044.59567159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73203254
PAW double counting = 5890.80355867 -5829.35681926
entropy T*S EENTRO = 0.01377870
eigenvalues EBANDS = -571.81381471
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32103734 eV
energy without entropy = -91.33481604 energy(sigma->0) = -91.32563024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2819814E-02 (-0.2565799E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0640026 magnetization
Broyden mixing:
rms(total) = 0.10931E-01 rms(broyden)= 0.10930E-01
rms(prec ) = 0.19739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7844
3.6368 2.5298 2.0465 1.1520 1.1520 0.9751 0.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3047.43958065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82790175
PAW double counting = 5908.90663531 -5847.45831358
entropy T*S EENTRO = 0.01374965
eigenvalues EBANDS = -569.07014795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32385716 eV
energy without entropy = -91.33760681 energy(sigma->0) = -91.32844037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3901984E-02 (-0.1801516E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0614339 magnetization
Broyden mixing:
rms(total) = 0.46512E-02 rms(broyden)= 0.46471E-02
rms(prec ) = 0.91532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7830
3.9559 2.4088 2.2672 0.9518 1.1848 1.1848 1.1556 1.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3049.30851745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85296458
PAW double counting = 5911.12633483 -5849.67856091
entropy T*S EENTRO = 0.01378129
eigenvalues EBANDS = -567.22965978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32775914 eV
energy without entropy = -91.34154043 energy(sigma->0) = -91.33235290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3227613E-02 (-0.6184810E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0616776 magnetization
Broyden mixing:
rms(total) = 0.29124E-02 rms(broyden)= 0.29107E-02
rms(prec ) = 0.54632E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9160
5.4634 2.6490 2.3690 1.5127 0.9181 1.0805 1.0805 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3049.75756218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85284062
PAW double counting = 5914.21412070 -5852.76607363
entropy T*S EENTRO = 0.01381715
eigenvalues EBANDS = -566.78402772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33098675 eV
energy without entropy = -91.34480390 energy(sigma->0) = -91.33559247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1632610E-02 (-0.1852758E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0611110 magnetization
Broyden mixing:
rms(total) = 0.29895E-02 rms(broyden)= 0.29889E-02
rms(prec ) = 0.44186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
5.8843 2.6977 2.3489 1.8294 0.9534 0.9534 1.1135 1.1135 1.0796 1.0796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3050.03300692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85755178
PAW double counting = 5916.75841347 -5855.31279569
entropy T*S EENTRO = 0.01381405
eigenvalues EBANDS = -566.51249437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33261936 eV
energy without entropy = -91.34643341 energy(sigma->0) = -91.33722405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1158481E-02 (-0.1882207E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0616493 magnetization
Broyden mixing:
rms(total) = 0.11589E-02 rms(broyden)= 0.11573E-02
rms(prec ) = 0.21012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0065
6.8795 3.1627 2.5009 2.0057 1.2591 1.1559 1.1559 0.9630 0.9630 1.0128
1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3049.94978417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84790361
PAW double counting = 5912.38120473 -5850.93394331
entropy T*S EENTRO = 0.01379871
eigenvalues EBANDS = -566.58885572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33377784 eV
energy without entropy = -91.34757656 energy(sigma->0) = -91.33837741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.5883432E-03 (-0.5674754E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0618437 magnetization
Broyden mixing:
rms(total) = 0.12696E-02 rms(broyden)= 0.12694E-02
rms(prec ) = 0.17004E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9869
7.0095 3.2895 2.4417 2.2879 1.6080 1.1310 1.1310 0.9118 0.9829 0.9829
1.0333 1.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3049.89530581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84426856
PAW double counting = 5911.80619452 -5850.35854773
entropy T*S EENTRO = 0.01379867
eigenvalues EBANDS = -566.64067270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33436619 eV
energy without entropy = -91.34816486 energy(sigma->0) = -91.33896574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2325479E-03 (-0.3425940E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0619041 magnetization
Broyden mixing:
rms(total) = 0.93160E-03 rms(broyden)= 0.93118E-03
rms(prec ) = 0.11915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0432
7.2713 4.0205 2.5131 2.5131 1.6569 1.0348 1.0348 1.1885 1.1885 1.1479
1.1479 0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3049.86026881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84262465
PAW double counting = 5911.16645968 -5849.71844502
entropy T*S EENTRO = 0.01380599
eigenvalues EBANDS = -566.67467353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33459874 eV
energy without entropy = -91.34840472 energy(sigma->0) = -91.33920073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1006412E-03 (-0.1500541E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0617157 magnetization
Broyden mixing:
rms(total) = 0.46669E-03 rms(broyden)= 0.46643E-03
rms(prec ) = 0.60455E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0264
7.6276 4.3375 2.6758 2.3297 1.8681 1.0456 1.0456 1.1908 1.1908 1.1526
1.1526 0.9654 0.8941 0.8941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3049.88273641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84421996
PAW double counting = 5912.19622432 -5850.74868989
entropy T*S EENTRO = 0.01380888
eigenvalues EBANDS = -566.65342455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33469938 eV
energy without entropy = -91.34850826 energy(sigma->0) = -91.33930234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2462258E-04 (-0.5674922E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0615877 magnetization
Broyden mixing:
rms(total) = 0.27903E-03 rms(broyden)= 0.27882E-03
rms(prec ) = 0.37055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0121
7.6324 4.5712 2.5659 2.5659 1.9265 1.2513 1.2513 1.1006 1.1006 1.1564
1.1564 1.0197 0.9598 0.9621 0.9621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3049.89439611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84514092
PAW double counting = 5912.69784762 -5851.25046765
entropy T*S EENTRO = 0.01380699
eigenvalues EBANDS = -566.64255408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33472400 eV
energy without entropy = -91.34853099 energy(sigma->0) = -91.33932633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.2193552E-04 (-0.4556202E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0616247 magnetization
Broyden mixing:
rms(total) = 0.18363E-03 rms(broyden)= 0.18339E-03
rms(prec ) = 0.24574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0458
7.8934 4.8694 2.7920 2.7920 1.9010 1.9010 1.0889 1.0889 1.2428 1.2428
1.1430 1.1430 0.9429 0.9429 0.8743 0.8743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3049.87947018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84442561
PAW double counting = 5912.10868375 -5850.66114902
entropy T*S EENTRO = 0.01380295
eigenvalues EBANDS = -566.65693735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33474593 eV
energy without entropy = -91.34854888 energy(sigma->0) = -91.33934692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.8064611E-05 (-0.1817345E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0616247 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.26074712
-Hartree energ DENC = -3049.87959904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84440332
PAW double counting = 5912.05690054 -5850.60936689
entropy T*S EENTRO = 0.01380334
eigenvalues EBANDS = -566.65679359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33475400 eV
energy without entropy = -91.34855734 energy(sigma->0) = -91.33935511
--------------------------------------------------------------------------------------------------------
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 -79.6689 2 -79.6689 3 -79.7646 4 -79.7574 5 -93.1150
6 -93.0965 7 -93.2261 8 -93.1276 9 -39.6826 10 -39.6705
11 -39.6853 12 -39.6310 13 -39.7707 14 -39.7523 15 -40.4108
16 -39.6245 17 -39.6127 18 -40.4206
E-fermi : -5.7225 XC(G=0): -2.5959 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3361 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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-16.757 20.562 0.054 0.026 -0.001 -0.068 -0.033 0.002
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-0.020 0.026 0.013 -10.251 0.065 -0.017 12.662 -0.087
0.001 -0.001 -0.037 0.065 -10.338 0.049 -0.087 12.779
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total augmentation occupancy for first ion, spin component: 1
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0.150 0.137 2.268 -0.029 0.073 0.279 -0.018 0.050
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-0.002 -0.001 0.050 -0.089 0.410 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 78.86104 1259.03926 -255.64168 -80.56321 -58.22519 -729.65761
Hartree 787.58069 1707.28965 555.01737 -59.31753 -41.09753 -472.35325
E(xc) -204.66734 -204.07459 -204.74029 -0.05706 -0.10668 -0.62640
Local -1447.02275 -3526.53703 -884.48203 138.71150 95.96972 1177.61591
n-local 15.25514 14.35348 14.97081 0.13430 0.63143 0.42015
augment 7.62028 6.99791 7.88802 0.03413 0.02638 0.79035
Kinetic 752.12722 733.32087 756.17858 0.76870 3.00510 23.91236
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7126707 -2.0773891 -3.2761512 -0.2891666 0.2032296 0.1015054
in kB -4.3461795 -3.3283457 -5.2489752 -0.4632962 0.3256099 0.1626296
external PRESSURE = -4.3078335 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
-----------------------------------------------------------------------------------------------
-.344E+02 0.190E+03 0.586E+02 0.349E+02 -.208E+03 -.669E+02 -.571E+00 0.172E+02 0.841E+01 0.166E-03 0.283E-03 0.166E-03
-.118E+03 -.397E+02 0.167E+03 0.119E+03 0.403E+02 -.186E+03 -.130E+01 -.761E+00 0.185E+02 0.213E-03 0.178E-03 -.432E-03
0.708E+02 0.509E+02 -.190E+03 -.656E+02 -.547E+02 0.208E+03 -.527E+01 0.420E+01 -.184E+02 -.191E-03 0.747E-04 0.446E-03
0.982E+02 -.158E+03 0.206E+02 -.112E+03 0.168E+03 -.291E+02 0.133E+02 -.105E+02 0.878E+01 0.808E-04 0.159E-03 0.177E-03
0.113E+03 0.143E+03 -.256E+02 -.116E+03 -.145E+03 0.259E+02 0.256E+01 0.186E+01 -.487E+00 -.959E-03 0.244E-03 0.882E-03
-.170E+03 0.766E+02 0.417E+02 0.173E+03 -.777E+02 -.415E+02 -.316E+01 0.121E+01 -.266E+00 0.785E-03 0.109E-02 -.509E-03
0.110E+03 -.899E+02 -.128E+03 -.112E+03 0.912E+02 0.130E+03 0.225E+01 -.142E+01 -.301E+01 -.397E-04 -.322E-03 0.337E-03
-.819E+02 -.153E+03 0.573E+02 0.839E+02 0.156E+03 -.582E+02 -.180E+01 -.248E+01 0.782E+00 0.376E-03 -.377E-03 -.319E-03
0.778E+01 0.403E+02 -.333E+02 -.765E+01 -.428E+02 0.354E+02 -.137E+00 0.245E+01 -.210E+01 -.631E-04 -.389E-04 0.666E-04
0.460E+02 0.172E+02 0.246E+02 -.486E+02 -.174E+02 -.266E+02 0.251E+01 0.194E+00 0.194E+01 -.822E-04 0.105E-05 0.355E-04
-.301E+02 0.256E+02 0.393E+02 0.313E+02 -.271E+02 -.419E+02 -.122E+01 0.150E+01 0.260E+01 0.637E-04 0.237E-04 -.774E-04
-.462E+02 0.677E+01 -.279E+02 0.484E+02 -.660E+01 0.303E+02 -.213E+01 -.202E+00 -.232E+01 0.711E-04 0.575E-04 0.207E-04
0.513E+02 -.140E+02 -.948E+01 -.546E+02 0.145E+02 0.918E+01 0.318E+01 -.425E+00 0.190E+00 -.101E-04 -.176E-04 0.584E-04
-.432E+01 -.245E+02 -.486E+02 0.553E+01 0.258E+02 0.513E+02 -.110E+01 -.125E+01 -.275E+01 -.499E-05 0.193E-05 0.329E-04
0.533E+01 -.123E+02 0.290E+02 -.423E+01 0.141E+02 -.338E+02 -.108E+01 -.170E+01 0.469E+01 0.257E-04 -.307E-05 0.180E-04
-.562E+00 -.317E+02 0.434E+02 -.379E-01 0.334E+02 -.460E+02 0.515E+00 -.162E+01 0.271E+01 0.438E-04 0.101E-06 -.365E-04
-.395E+02 -.319E+02 -.193E+02 0.416E+02 0.332E+02 0.210E+02 -.213E+01 -.139E+01 -.176E+01 -.101E-04 -.124E-04 -.150E-04
0.159E+02 -.400E+01 -.130E+02 -.171E+02 0.224E+01 0.178E+02 0.111E+01 0.174E+01 -.467E+01 0.309E-04 0.164E-04 0.270E-05
-----------------------------------------------------------------------------------------------
-.551E+01 -.863E+01 -.129E+02 0.711E-14 0.981E-13 0.711E-13 0.550E+01 0.861E+01 0.129E+02 0.496E-03 0.135E-02 0.853E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71868 2.13503 4.94417 -0.122613 -0.116282 0.078990
5.58660 4.51225 4.01828 0.123607 -0.136112 0.006454
3.29350 3.55182 6.74012 -0.058772 0.370637 0.166557
3.68001 5.85795 5.37292 -0.266133 -0.086953 0.322399
3.35863 2.16990 5.86924 0.110105 -0.222997 -0.176437
6.02622 2.98617 4.44908 0.045577 0.142079 -0.047578
2.96002 5.16516 6.69182 0.141320 -0.068796 -0.180666
5.06960 5.98946 4.50760 0.176338 0.138497 -0.125388
3.41673 1.04473 6.83016 -0.013275 -0.075072 0.031347
2.18024 2.08374 4.96583 -0.033704 -0.015692 -0.017231
6.58432 2.30142 3.25983 0.006466 0.003544 -0.051644
7.02555 3.08039 5.54826 0.020330 -0.036863 0.058347
1.49351 5.36419 6.59320 -0.048881 0.040407 -0.118098
3.47840 5.74902 7.95345 0.102630 0.061178 -0.002923
3.23221 8.78793 4.13072 0.018149 0.096970 -0.118123
4.81971 6.75384 3.25601 -0.084127 0.022677 0.131496
6.10458 6.65575 5.36398 -0.070944 -0.103454 -0.071249
3.07234 8.53641 4.81592 -0.046073 -0.013765 0.113746
-----------------------------------------------------------------------------------
total drift: -0.010106 -0.025535 -0.008762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3347539990 eV
energy without entropy= -91.3485573413 energy(sigma->0) = -91.33935511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.977 0.005 4.217
2 1.236 2.975 0.005 4.216
3 1.237 2.975 0.005 4.217
4 1.236 2.970 0.005 4.211
5 0.674 0.962 0.310 1.945
6 0.672 0.960 0.309 1.941
7 0.672 0.952 0.300 1.924
8 0.672 0.955 0.307 1.934
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 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 0.151 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.25 26.15
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): 159.022
User time (sec): 158.210
System time (sec): 0.812
Elapsed time (sec): 159.191
Maximum memory used (kb): 889500.
Average memory used (kb): N/A
Minor page faults: 179815
Major page faults: 0
Voluntary context switches: 2467