./iterations/neb0_image02_iter210_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 06:17:35
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 0.461 0.259 0.491- 6 1.63 5 1.64
2 0.529 0.489 0.368- 8 1.64 6 1.65
3 0.315 0.358 0.697- 5 1.64 7 1.65
4 0.265 0.611 0.603- 18 0.95 7 1.66
5 0.328 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.65
7 0.247 0.505 0.729- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.557 0.651 0.359- 15 1.49 16 1.50 17 1.50 2 1.64
9 0.341 0.110 0.656- 5 1.49
10 0.208 0.241 0.495- 5 1.49
11 0.643 0.268 0.318- 6 1.48
12 0.683 0.377 0.536- 6 1.49
13 0.101 0.489 0.744- 7 1.48
14 0.314 0.555 0.852- 7 1.49
15 0.432 0.718 0.314- 8 1.49
16 0.668 0.681 0.263- 8 1.50
17 0.594 0.705 0.494- 8 1.50
18 0.340 0.670 0.597- 4 0.95
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)
0.461144500 0.258772920 0.491375910
0.529067780 0.489055550 0.367967980
0.315357510 0.358409370 0.697162320
0.264997890 0.611300210 0.602753170
0.327713860 0.239364130 0.584592030
0.584030130 0.346611720 0.429342670
0.247319930 0.504971100 0.729183300
0.556731070 0.650896290 0.358865300
0.341447490 0.109601670 0.656198220
0.208280690 0.241045580 0.495471570
0.643221680 0.268419740 0.318448040
0.683363860 0.376865300 0.535859960
0.100569200 0.489286800 0.744492990
0.313867210 0.554757560 0.852311040
0.431661620 0.717771280 0.313556110
0.667533690 0.680526910 0.262655940
0.593746300 0.705168640 0.494152140
0.340031760 0.669693230 0.596669390
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)
0.46114450 0.25877292 0.49137591
0.52906778 0.48905555 0.36796798
0.31535751 0.35840937 0.69716232
0.26499789 0.61130021 0.60275317
0.32771386 0.23936413 0.58459203
0.58403013 0.34661172 0.42934267
0.24731993 0.50497110 0.72918330
0.55673107 0.65089629 0.35886530
0.34144749 0.10960167 0.65619822
0.20828069 0.24104558 0.49547157
0.64322168 0.26841974 0.31844804
0.68336386 0.37686530 0.53585996
0.10056920 0.48928680 0.74449299
0.31386721 0.55475756 0.85231104
0.43166162 0.71777128 0.31355611
0.66753369 0.68052691 0.26265594
0.59374630 0.70516864 0.49415214
0.34003176 0.66969323 0.59666939
position of ions in cartesian coordinates (Angst):
4.61144500 2.58772920 4.91375910
5.29067780 4.89055550 3.67967980
3.15357510 3.58409370 6.97162320
2.64997890 6.11300210 6.02753170
3.27713860 2.39364130 5.84592030
5.84030130 3.46611720 4.29342670
2.47319930 5.04971100 7.29183300
5.56731070 6.50896290 3.58865300
3.41447490 1.09601670 6.56198220
2.08280690 2.41045580 4.95471570
6.43221680 2.68419740 3.18448040
6.83363860 3.76865300 5.35859960
1.00569200 4.89286800 7.44492990
3.13867210 5.54757560 8.52311040
4.31661620 7.17771280 3.13556110
6.67533690 6.80526910 2.62655940
5.93746300 7.05168640 4.94152140
3.40031760 6.69693230 5.96669390
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4063 (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 : 632
total energy-change (2. order) : 0.3637389E+03 (-0.1433329E+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 = 850.70042171
-Hartree energ DENC = -2644.62185380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84346909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01360648
eigenvalues EBANDS = -274.92159772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.73886376 eV
energy without entropy = 363.72525728 energy(sigma->0) = 363.73432826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3630572E+03 (-0.3525058E+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 = 850.70042171
-Hartree energ DENC = -2644.62185380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84346909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00261971
eigenvalues EBANDS = -637.96785974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.68161496 eV
energy without entropy = 0.67899526 energy(sigma->0) = 0.68074173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9636025E+02 (-0.9603009E+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 = 850.70042171
-Hartree energ DENC = -2644.62185380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84346909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02269662
eigenvalues EBANDS = -734.34818624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67863463 eV
energy without entropy = -95.70133125 energy(sigma->0) = -95.68620017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4573931E+01 (-0.4562989E+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 = 850.70042171
-Hartree energ DENC = -2644.62185380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84346909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02866092
eigenvalues EBANDS = -738.92808113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25256522 eV
energy without entropy = -100.28122614 energy(sigma->0) = -100.26211886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9070698E-01 (-0.9066694E-01)
number of electron 50.0000107 magnetization
augmentation part 2.6765361 magnetization
Broyden mixing:
rms(total) = 0.22233E+01 rms(broyden)= 0.22223E+01
rms(prec ) = 0.27355E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2644.62185380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84346909
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02830012
eigenvalues EBANDS = -739.01842732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34327220 eV
energy without entropy = -100.37157232 energy(sigma->0) = -100.35270557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8680039E+01 (-0.3099328E+01)
number of electron 50.0000091 magnetization
augmentation part 2.1141034 magnetization
Broyden mixing:
rms(total) = 0.11717E+01 rms(broyden)= 0.11713E+01
rms(prec ) = 0.13047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2747.93799776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63337554
PAW double counting = 3103.71340992 -3042.13356316
entropy T*S EENTRO = 0.02384407
eigenvalues EBANDS = -632.29787510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66323358 eV
energy without entropy = -91.68707765 energy(sigma->0) = -91.67118160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8161348E+00 (-0.1853512E+00)
number of electron 50.0000089 magnetization
augmentation part 2.0246271 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.59039E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
1.1498 1.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2774.37920975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74129932
PAW double counting = 4734.53639967 -4673.07068330
entropy T*S EENTRO = 0.02234929
eigenvalues EBANDS = -607.03282697
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84709883 eV
energy without entropy = -90.86944812 energy(sigma->0) = -90.85454859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3799550E+00 (-0.5467154E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0482243 magnetization
Broyden mixing:
rms(total) = 0.17035E+00 rms(broyden)= 0.17034E+00
rms(prec ) = 0.23120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
2.2004 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2789.04857597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96122915
PAW double counting = 5434.28272250 -5372.81725998
entropy T*S EENTRO = 0.02148135
eigenvalues EBANDS = -593.20231380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46714385 eV
energy without entropy = -90.48862519 energy(sigma->0) = -90.47430430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8671278E-01 (-0.1378901E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0518654 magnetization
Broyden mixing:
rms(total) = 0.42690E-01 rms(broyden)= 0.42667E-01
rms(prec ) = 0.84782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5353
2.3989 1.1080 1.1080 1.5260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2805.10916227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00442739
PAW double counting = 5746.10934407 -5684.70018427
entropy T*S EENTRO = 0.02116624
eigenvalues EBANDS = -578.04159513
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38043107 eV
energy without entropy = -90.40159731 energy(sigma->0) = -90.38748648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5051368E-02 (-0.4887582E-02)
number of electron 50.0000090 magnetization
augmentation part 2.0409259 magnetization
Broyden mixing:
rms(total) = 0.32886E-01 rms(broyden)= 0.32872E-01
rms(prec ) = 0.54804E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.2721 2.2721 0.9364 1.1380 1.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2813.93787308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38190744
PAW double counting = 5784.66950203 -5723.27617389
entropy T*S EENTRO = 0.02085368
eigenvalues EBANDS = -569.56916878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37537970 eV
energy without entropy = -90.39623337 energy(sigma->0) = -90.38233092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4044024E-02 (-0.8940062E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0450765 magnetization
Broyden mixing:
rms(total) = 0.11444E-01 rms(broyden)= 0.11440E-01
rms(prec ) = 0.30449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5496
2.6687 2.0821 1.0350 1.1301 1.1908 1.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2814.44550069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29808287
PAW double counting = 5723.70624074 -5662.27474055
entropy T*S EENTRO = 0.02078405
eigenvalues EBANDS = -569.01986305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37942372 eV
energy without entropy = -90.40020778 energy(sigma->0) = -90.38635174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2660669E-02 (-0.5544183E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0475935 magnetization
Broyden mixing:
rms(total) = 0.12853E-01 rms(broyden)= 0.12848E-01
rms(prec ) = 0.23233E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5226
2.6483 2.6483 0.9750 1.1550 1.1550 1.0384 1.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2817.02142129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38410997
PAW double counting = 5729.60244860 -5668.16313120
entropy T*S EENTRO = 0.02057002
eigenvalues EBANDS = -566.54023339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38208439 eV
energy without entropy = -90.40265441 energy(sigma->0) = -90.38894106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2807865E-02 (-0.1829067E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0455650 magnetization
Broyden mixing:
rms(total) = 0.81481E-02 rms(broyden)= 0.81458E-02
rms(prec ) = 0.14933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6638
3.4307 2.4754 2.1863 0.9396 1.0879 1.0879 1.0512 1.0512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2818.06589329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38211554
PAW double counting = 5714.52327303 -5653.08096361
entropy T*S EENTRO = 0.02054844
eigenvalues EBANDS = -565.49954527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38489226 eV
energy without entropy = -90.40544069 energy(sigma->0) = -90.39174173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3195708E-02 (-0.1251627E-03)
number of electron 50.0000090 magnetization
augmentation part 2.0444486 magnetization
Broyden mixing:
rms(total) = 0.67247E-02 rms(broyden)= 0.67229E-02
rms(prec ) = 0.98374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7240
4.3768 2.4563 2.4563 1.1736 1.1736 1.0792 0.9033 0.9484 0.9484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2819.58980810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42542556
PAW double counting = 5726.21254074 -5664.76975383
entropy T*S EENTRO = 0.02045349
eigenvalues EBANDS = -564.02251872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38808796 eV
energy without entropy = -90.40854145 energy(sigma->0) = -90.39490579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1793566E-02 (-0.3190030E-04)
number of electron 50.0000090 magnetization
augmentation part 2.0438626 magnetization
Broyden mixing:
rms(total) = 0.45550E-02 rms(broyden)= 0.45542E-02
rms(prec ) = 0.66904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8212
5.3912 2.7024 2.2882 1.5905 1.0568 1.0568 1.1180 1.1180 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2820.01561513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43332481
PAW double counting = 5725.63731130 -5664.19640871
entropy T*S EENTRO = 0.02040683
eigenvalues EBANDS = -563.60447354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38988153 eV
energy without entropy = -90.41028836 energy(sigma->0) = -90.39668381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1468976E-02 (-0.9184926E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0461092 magnetization
Broyden mixing:
rms(total) = 0.40707E-02 rms(broyden)= 0.40662E-02
rms(prec ) = 0.54837E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8668
6.0015 2.8394 2.6125 1.7983 1.0360 1.0360 1.1397 1.1397 1.0740 0.9447
0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2819.81385567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41128206
PAW double counting = 5718.83216165 -5657.38679034
entropy T*S EENTRO = 0.02041452
eigenvalues EBANDS = -563.79013563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39135051 eV
energy without entropy = -90.41176502 energy(sigma->0) = -90.39815535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.6017279E-03 (-0.1684775E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0455700 magnetization
Broyden mixing:
rms(total) = 0.22737E-02 rms(broyden)= 0.22733E-02
rms(prec ) = 0.27998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8137
6.1384 2.8665 2.3321 2.1118 1.0535 1.0535 1.1555 1.1555 1.0090 1.0090
0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2819.95212564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41655765
PAW double counting = 5722.35652487 -5660.91332189
entropy T*S EENTRO = 0.02043584
eigenvalues EBANDS = -563.65559598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39195223 eV
energy without entropy = -90.41238808 energy(sigma->0) = -90.39876418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2070778E-03 (-0.4615974E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0454799 magnetization
Broyden mixing:
rms(total) = 0.97760E-03 rms(broyden)= 0.97711E-03
rms(prec ) = 0.13866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9585
7.1041 3.6524 2.5925 2.2227 1.5392 1.0637 1.0637 1.1386 1.1386 1.0599
1.0599 0.9126 0.9126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2819.89603155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41301217
PAW double counting = 5722.50570058 -5661.06207980
entropy T*S EENTRO = 0.02041460
eigenvalues EBANDS = -563.70874823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39215931 eV
energy without entropy = -90.41257391 energy(sigma->0) = -90.39896418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 569
total energy-change (2. order) :-0.2039629E-03 (-0.4098531E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0451146 magnetization
Broyden mixing:
rms(total) = 0.56424E-03 rms(broyden)= 0.56313E-03
rms(prec ) = 0.75847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9143
7.2482 3.9540 2.5894 2.2411 1.5453 1.0617 1.0617 1.0744 1.0744 1.1281
1.1281 0.9729 0.8964 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2819.92798528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41495573
PAW double counting = 5724.92431415 -5663.48134711
entropy T*S EENTRO = 0.02040616
eigenvalues EBANDS = -563.67827984
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39236327 eV
energy without entropy = -90.41276944 energy(sigma->0) = -90.39916533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2893628E-04 (-0.3993265E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0451209 magnetization
Broyden mixing:
rms(total) = 0.47803E-03 rms(broyden)= 0.47797E-03
rms(prec ) = 0.62089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9612
7.4850 4.1800 2.5592 2.1667 2.1667 1.0779 1.0779 1.2025 1.2025 1.2751
1.2751 1.0452 0.9088 0.8976 0.8976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2819.91661340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41427876
PAW double counting = 5724.35431682 -5662.91114381
entropy T*S EENTRO = 0.02041553
eigenvalues EBANDS = -563.68921902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39239221 eV
energy without entropy = -90.41280774 energy(sigma->0) = -90.39919739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.5192935E-04 (-0.9964284E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0451775 magnetization
Broyden mixing:
rms(total) = 0.28752E-03 rms(broyden)= 0.28729E-03
rms(prec ) = 0.37134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
7.7679 4.4476 2.7329 2.7329 2.1309 1.5651 1.0742 1.0742 1.0317 1.0317
1.1091 1.1091 0.9198 0.9198 0.8904 0.8810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2819.90523633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41408059
PAW double counting = 5723.50404372 -5662.06067264
entropy T*S EENTRO = 0.02042730
eigenvalues EBANDS = -563.70065969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39244414 eV
energy without entropy = -90.41287144 energy(sigma->0) = -90.39925324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6807204E-05 (-0.2458272E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0451775 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 850.70042171
-Hartree energ DENC = -2819.90247476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41397659
PAW double counting = 5723.44017630 -5661.99676914
entropy T*S EENTRO = 0.02041829
eigenvalues EBANDS = -563.70335114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39245095 eV
energy without entropy = -90.41286924 energy(sigma->0) = -90.39925705
--------------------------------------------------------------------------------------------------------
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 -79.7406 2 -79.6845 3 -79.6364 4 -79.6174 5 -93.1214
6 -93.1171 7 -92.9827 8 -92.8269 9 -39.6738 10 -39.6338
11 -39.6619 12 -39.6739 13 -39.5889 14 -39.6512 15 -39.7690
16 -39.7545 17 -39.7917 18 -44.1845
E-fermi : -5.8152 XC(G=0): -2.6696 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2274 2.00000
2 -24.0329 2.00000
3 -23.6799 2.00000
4 -23.3709 2.00000
5 -14.1170 2.00000
6 -13.3770 2.00000
7 -12.6722 2.00000
8 -11.6396 2.00000
9 -10.5606 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
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-16.774 20.584 0.043 0.019 -0.005 -0.055 -0.024 0.006
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-0.015 0.019 0.025 -10.271 0.069 -0.034 12.690 -0.092
0.004 -0.005 -0.046 0.069 -10.343 0.062 -0.092 12.786
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total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.063 -0.095 0.398 0.018 -0.027 0.073
------------------------ 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 -22.51998 884.80730 -11.58898 5.23188 -160.67752 -603.33042
Hartree 726.42827 1324.13572 769.34417 -32.86689 -94.23232 -430.38292
E(xc) -204.25057 -203.55699 -204.40099 0.18995 -0.18034 -0.31747
Local -1282.53896 -2762.79440 -1350.62229 41.14643 247.23908 1019.90379
n-local 16.60364 16.48471 15.91848 0.22069 -0.16973 -0.30560
augment 7.20810 6.48159 8.10955 -0.80618 0.38105 0.51615
Kinetic 749.12200 724.13502 762.37378 -12.79340 7.99426 13.86782
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4144533 -2.7739950 -3.3332393 0.3224771 0.3544731 -0.0486527
in kB -3.8683824 -4.4444319 -5.3404404 0.5166654 0.5679287 -0.0779502
external PRESSURE = -4.5510849 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
-----------------------------------------------------------------------------------------------
-.406E+02 0.162E+03 0.508E+02 0.422E+02 -.176E+03 -.569E+02 -.167E+01 0.139E+02 0.610E+01 0.123E-03 0.158E-03 0.480E-03
-.123E+02 -.404E+02 0.126E+03 -.392E+01 0.357E+02 -.137E+03 0.163E+02 0.453E+01 0.104E+02 0.720E-03 0.275E-03 0.330E-03
0.168E+02 0.687E+02 -.162E+03 -.606E+01 -.736E+02 0.178E+03 -.107E+02 0.486E+01 -.161E+02 0.143E-03 -.653E-03 0.171E-03
0.106E+03 -.142E+03 0.513E+02 -.136E+03 0.137E+03 -.730E+02 0.298E+02 0.426E+01 0.219E+02 -.545E-03 0.646E-03 -.290E-03
0.958E+02 0.144E+03 -.216E+01 -.986E+02 -.147E+03 0.183E+01 0.274E+01 0.239E+01 0.336E+00 -.867E-03 -.175E-03 0.988E-03
-.156E+03 0.612E+02 0.316E+02 0.160E+03 -.619E+02 -.318E+02 -.400E+01 0.884E+00 0.370E-01 0.103E-02 0.352E-03 -.168E-03
0.875E+02 -.497E+02 -.139E+03 -.891E+02 0.513E+02 0.142E+03 0.167E+01 -.141E+01 -.282E+01 0.323E-04 0.296E-03 -.479E-03
-.483E+02 -.142E+03 0.466E+02 0.486E+02 0.145E+03 -.468E+02 -.264E+00 -.298E+01 0.207E+00 -.740E-04 0.348E-03 0.106E-03
0.396E+01 0.451E+02 -.225E+02 -.366E+01 -.479E+02 0.241E+02 -.292E+00 0.277E+01 -.153E+01 -.717E-04 -.899E-04 0.865E-04
0.441E+02 0.166E+02 0.265E+02 -.466E+02 -.166E+02 -.284E+02 0.252E+01 -.360E-01 0.190E+01 -.778E-04 -.442E-04 0.956E-04
-.298E+02 0.282E+02 0.356E+02 0.312E+02 -.300E+02 -.380E+02 -.129E+01 0.170E+01 0.243E+01 0.537E-04 -.396E-04 -.924E-05
-.443E+02 -.373E+00 -.270E+02 0.464E+02 0.984E+00 0.294E+02 -.211E+01 -.636E+00 -.226E+01 0.439E-04 -.862E-05 0.213E-04
0.488E+02 -.614E+00 -.179E+02 -.519E+02 0.261E+00 0.182E+02 0.318E+01 0.317E+00 -.326E+00 -.764E-04 0.230E-05 -.554E-05
-.930E+01 -.193E+02 -.450E+02 0.107E+02 0.204E+02 0.477E+02 -.142E+01 -.104E+01 -.265E+01 0.203E-04 0.611E-04 0.466E-04
0.235E+02 -.293E+02 0.220E+02 -.262E+02 0.307E+02 -.230E+02 0.264E+01 -.140E+01 0.963E+00 0.766E-04 0.276E-04 0.583E-04
-.307E+02 -.190E+02 0.277E+02 0.329E+02 0.196E+02 -.296E+02 -.228E+01 -.618E+00 0.199E+01 -.543E-04 0.594E-04 0.136E-04
-.207E+02 -.284E+02 -.249E+02 0.214E+02 0.295E+02 0.275E+02 -.780E+00 -.110E+01 -.268E+01 -.671E-04 0.300E-04 -.235E-04
-.611E+02 -.754E+02 0.333E+01 0.687E+02 0.815E+02 -.409E+01 -.685E+01 -.554E+01 0.779E+00 -.460E-03 -.253E-03 0.377E-04
-----------------------------------------------------------------------------------------------
-.272E+02 -.209E+02 -.187E+02 0.284E-13 -.142E-12 -.142E-13 0.272E+02 0.208E+02 0.187E+02 -.536E-04 0.991E-03 0.146E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.61145 2.58773 4.91376 -0.028070 -0.025401 0.017274
5.29068 4.89056 3.67968 0.019355 -0.128916 0.020850
3.15358 3.58409 6.97162 0.021502 -0.043531 -0.042374
2.64998 6.11300 6.02753 -0.783199 -0.644044 0.220980
3.27714 2.39364 5.84592 -0.026761 0.002997 0.004857
5.84030 3.46612 4.29343 0.005221 0.144417 -0.084476
2.47320 5.04971 7.29183 0.016994 0.198826 -0.230432
5.56731 6.50896 3.58865 0.050940 0.147082 0.007037
3.41447 1.09602 6.56198 0.001382 0.041580 -0.007100
2.08281 2.41046 4.95472 -0.003198 -0.011202 0.011243
6.43222 2.68420 3.18448 0.037377 -0.077737 -0.044574
6.83364 3.76865 5.35860 0.040968 -0.024084 0.076646
1.00569 4.89287 7.44493 -0.013954 -0.035126 0.011556
3.13867 5.54758 8.52311 0.014249 0.053361 0.036616
4.31662 7.17771 3.13556 -0.017691 -0.006290 -0.019568
6.67534 6.80527 2.62656 -0.055153 -0.022418 0.066984
5.93746 7.05169 4.94152 -0.022045 -0.048732 -0.070549
3.40032 6.69693 5.96669 0.742083 0.479219 0.025031
-----------------------------------------------------------------------------------
total drift: -0.003610 -0.013465 0.004852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3924509477 eV
energy without entropy= -90.4128692415 energy(sigma->0) = -90.39925705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.004 4.221
2 1.235 2.972 0.005 4.212
3 1.237 2.971 0.005 4.213
4 1.243 2.956 0.011 4.209
5 0.671 0.956 0.307 1.934
6 0.671 0.961 0.311 1.943
7 0.674 0.958 0.296 1.929
8 0.686 0.978 0.204 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 9.17 15.75 1.14 26.07
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.381
User time (sec): 159.585
System time (sec): 0.796
Elapsed time (sec): 160.903
Maximum memory used (kb): 884736.
Average memory used (kb): N/A
Minor page faults: 159583
Major page faults: 0
Voluntary context switches: 3801