./iterations/neb0_image02_iter71_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 23:47:25
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.237 0.476- 5 1.64 6 1.64
2 0.543 0.475 0.375- 6 1.64 8 1.65
3 0.331 0.375 0.662- 5 1.64 7 1.64
4 0.281 0.636 0.599- 18 0.96 7 1.66
5 0.330 0.244 0.564- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.267 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.530 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.323 0.123 0.650- 5 1.49
10 0.213 0.252 0.472- 5 1.49
11 0.666 0.260 0.322- 6 1.49
12 0.683 0.354 0.550- 6 1.49
13 0.121 0.496 0.737- 7 1.48
14 0.340 0.557 0.838- 7 1.49
15 0.387 0.678 0.357- 8 1.49
16 0.616 0.698 0.274- 8 1.49
17 0.577 0.691 0.512- 8 1.50
18 0.339 0.710 0.616- 4 0.96
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)
0.468321860 0.236594180 0.476240230
0.542754770 0.474771490 0.374517220
0.330825580 0.375445680 0.662036180
0.280859730 0.635754340 0.599482950
0.329684640 0.243876260 0.564156450
0.595552440 0.330745140 0.431604430
0.266615150 0.517014810 0.714860630
0.529591410 0.638866880 0.380086460
0.323266300 0.122555470 0.649690060
0.213432120 0.251519170 0.471711090
0.666299970 0.260206650 0.321694090
0.682657490 0.354408950 0.550240980
0.121364510 0.496417300 0.737007780
0.339934120 0.556964460 0.838395560
0.387409000 0.678335930 0.357019610
0.615573180 0.697832550 0.273904500
0.576984990 0.691083670 0.512420420
0.338958880 0.710125040 0.615989350
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)
0.46832186 0.23659418 0.47624023
0.54275477 0.47477149 0.37451722
0.33082558 0.37544568 0.66203618
0.28085973 0.63575434 0.59948295
0.32968464 0.24387626 0.56415645
0.59555244 0.33074514 0.43160443
0.26661515 0.51701481 0.71486063
0.52959141 0.63886688 0.38008646
0.32326630 0.12255547 0.64969006
0.21343212 0.25151917 0.47171109
0.66629997 0.26020665 0.32169409
0.68265749 0.35440895 0.55024098
0.12136451 0.49641730 0.73700778
0.33993412 0.55696446 0.83839556
0.38740900 0.67833593 0.35701961
0.61557318 0.69783255 0.27390450
0.57698499 0.69108367 0.51242042
0.33895888 0.71012504 0.61598935
position of ions in cartesian coordinates (Angst):
4.68321860 2.36594180 4.76240230
5.42754770 4.74771490 3.74517220
3.30825580 3.75445680 6.62036180
2.80859730 6.35754340 5.99482950
3.29684640 2.43876260 5.64156450
5.95552440 3.30745140 4.31604430
2.66615150 5.17014810 7.14860630
5.29591410 6.38866880 3.80086460
3.23266300 1.22555470 6.49690060
2.13432120 2.51519170 4.71711090
6.66299970 2.60206650 3.21694090
6.82657490 3.54408950 5.50240980
1.21364510 4.96417300 7.37007780
3.39934120 5.56964460 8.38395560
3.87409000 6.78335930 3.57019610
6.15573180 6.97832550 2.73904500
5.76984990 6.91083670 5.12420420
3.38958880 7.10125040 6.15989350
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1336
Maximum index for augmentation-charges 4062 (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) : 0.3652781E+03 (-0.1432975E+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 = 909.55683198
-Hartree energ DENC = -2703.44087382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92952273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00278543
eigenvalues EBANDS = -273.48937150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.27814196 eV
energy without entropy = 365.28092738 energy(sigma->0) = 365.27907043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3611700E+03 (-0.3464626E+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 = 909.55683198
-Hartree energ DENC = -2703.44087382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92952273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00430831
eigenvalues EBANDS = -634.66650776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.10809943 eV
energy without entropy = 4.10379112 energy(sigma->0) = 4.10666332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.9981931E+02 (-0.9948693E+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 = 909.55683198
-Hartree energ DENC = -2703.44087382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92952273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01859730
eigenvalues EBANDS = -734.50010659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.71121040 eV
energy without entropy = -95.72980771 energy(sigma->0) = -95.71740951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4476309E+01 (-0.4465916E+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 = 909.55683198
-Hartree energ DENC = -2703.44087382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92952273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02645426
eigenvalues EBANDS = -738.98427298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18751984 eV
energy without entropy = -100.21397410 energy(sigma->0) = -100.19633792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8649995E-01 (-0.8645685E-01)
number of electron 49.9999959 magnetization
augmentation part 2.6754762 magnetization
Broyden mixing:
rms(total) = 0.22234E+01 rms(broyden)= 0.22224E+01
rms(prec ) = 0.27344E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2703.44087382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92952273
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02597736
eigenvalues EBANDS = -739.07029603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27401979 eV
energy without entropy = -100.29999715 energy(sigma->0) = -100.28267891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8625567E+01 (-0.3102866E+01)
number of electron 49.9999967 magnetization
augmentation part 2.1139963 magnetization
Broyden mixing:
rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01
rms(prec ) = 0.13039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1682
1.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2806.58631921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67915354
PAW double counting = 3104.20955999 -3042.62661193
entropy T*S EENTRO = 0.02032087
eigenvalues EBANDS = -632.53653962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64845319 eV
energy without entropy = -91.66877406 energy(sigma->0) = -91.65522681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8218698E+00 (-0.1841464E+00)
number of electron 49.9999968 magnetization
augmentation part 2.0254332 magnetization
Broyden mixing:
rms(total) = 0.48339E+00 rms(broyden)= 0.48332E+00
rms(prec ) = 0.59114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2589
1.1425 1.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2833.04085731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77445671
PAW double counting = 4732.50049801 -4671.03506061
entropy T*S EENTRO = 0.01915727
eigenvalues EBANDS = -607.23676060
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82658336 eV
energy without entropy = -90.84574063 energy(sigma->0) = -90.83296912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3874910E+00 (-0.5571661E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0486707 magnetization
Broyden mixing:
rms(total) = 0.16948E+00 rms(broyden)= 0.16947E+00
rms(prec ) = 0.23211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4685
2.2037 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2848.10467819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00475421
PAW double counting = 5436.34253413 -5374.87955185
entropy T*S EENTRO = 0.01810280
eigenvalues EBANDS = -593.01223665
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43909238 eV
energy without entropy = -90.45719518 energy(sigma->0) = -90.44512664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9129502E-01 (-0.1405096E-01)
number of electron 49.9999967 magnetization
augmentation part 2.0520375 magnetization
Broyden mixing:
rms(total) = 0.43269E-01 rms(broyden)= 0.43246E-01
rms(prec ) = 0.87306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5132
2.3692 1.1072 1.1072 1.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2864.48547001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04974485
PAW double counting = 5745.70084825 -5684.29465027
entropy T*S EENTRO = 0.01790418
eigenvalues EBANDS = -577.52815754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34779735 eV
energy without entropy = -90.36570153 energy(sigma->0) = -90.35376541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6530459E-02 (-0.4704863E-02)
number of electron 49.9999967 magnetization
augmentation part 2.0411606 magnetization
Broyden mixing:
rms(total) = 0.32094E-01 rms(broyden)= 0.32081E-01
rms(prec ) = 0.55160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
2.2940 2.2940 0.9116 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2873.44878112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42108086
PAW double counting = 5779.05530259 -5717.66286106
entropy T*S EENTRO = 0.01760111
eigenvalues EBANDS = -568.91559245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34126689 eV
energy without entropy = -90.35886800 energy(sigma->0) = -90.34713393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3734157E-02 (-0.7252185E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0434671 magnetization
Broyden mixing:
rms(total) = 0.14436E-01 rms(broyden)= 0.14435E-01
rms(prec ) = 0.33166E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
2.7025 1.9485 1.0342 1.1808 1.2315 1.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2874.68629818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37811458
PAW double counting = 5726.28724189 -5664.86139984
entropy T*S EENTRO = 0.01751351
eigenvalues EBANDS = -567.67215618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34500105 eV
energy without entropy = -90.36251456 energy(sigma->0) = -90.35083889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3431622E-02 (-0.7024230E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0475993 magnetization
Broyden mixing:
rms(total) = 0.13048E-01 rms(broyden)= 0.13038E-01
rms(prec ) = 0.23406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
2.7153 2.5792 0.9547 1.1406 1.1406 1.0962 1.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2877.16958795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44897057
PAW double counting = 5724.55024946 -5663.11123241
entropy T*S EENTRO = 0.01753365
eigenvalues EBANDS = -565.27634915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34843267 eV
energy without entropy = -90.36596632 energy(sigma->0) = -90.35427722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2712478E-02 (-0.1446807E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0466586 magnetization
Broyden mixing:
rms(total) = 0.78633E-02 rms(broyden)= 0.78623E-02
rms(prec ) = 0.15116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6778
3.4754 2.5254 2.1410 0.9324 1.0911 1.0911 1.0830 1.0830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2877.96552885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42970423
PAW double counting = 5704.90829810 -5643.46542497
entropy T*S EENTRO = 0.01743901
eigenvalues EBANDS = -564.46761584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35114515 eV
energy without entropy = -90.36858416 energy(sigma->0) = -90.35695815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3122413E-02 (-0.1363674E-03)
number of electron 49.9999967 magnetization
augmentation part 2.0452735 magnetization
Broyden mixing:
rms(total) = 0.56347E-02 rms(broyden)= 0.56318E-02
rms(prec ) = 0.91254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7216
4.4031 2.4347 2.4347 1.1419 1.1419 1.0518 0.8835 1.0014 1.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2879.49876442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46900674
PAW double counting = 5717.31503852 -5655.87295271
entropy T*S EENTRO = 0.01733162
eigenvalues EBANDS = -562.97591048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35426756 eV
energy without entropy = -90.37159918 energy(sigma->0) = -90.36004477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.2381306E-02 (-0.4093598E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0442878 magnetization
Broyden mixing:
rms(total) = 0.42192E-02 rms(broyden)= 0.42179E-02
rms(prec ) = 0.62990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7997
5.3266 2.7062 2.2523 1.5514 1.0704 1.0704 1.0925 1.0925 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2880.01429378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48187453
PAW double counting = 5722.03380193 -5660.59499215
entropy T*S EENTRO = 0.01733831
eigenvalues EBANDS = -562.47236088
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35664887 eV
energy without entropy = -90.37398718 energy(sigma->0) = -90.36242831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1414067E-02 (-0.6328741E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0460745 magnetization
Broyden mixing:
rms(total) = 0.32940E-02 rms(broyden)= 0.32904E-02
rms(prec ) = 0.46204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8851
5.8698 2.9648 2.6435 1.8369 1.0398 1.0398 1.1517 1.1517 1.2356 0.9125
0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2879.89847728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46455800
PAW double counting = 5715.37458619 -5653.93149989
entropy T*S EENTRO = 0.01734804
eigenvalues EBANDS = -562.57656117
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35806293 eV
energy without entropy = -90.37541098 energy(sigma->0) = -90.36384562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.8544590E-03 (-0.1827751E-04)
number of electron 49.9999967 magnetization
augmentation part 2.0460010 magnetization
Broyden mixing:
rms(total) = 0.17235E-02 rms(broyden)= 0.17228E-02
rms(prec ) = 0.22329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8625
6.4273 3.0715 2.5153 2.0562 1.0284 1.0284 1.1383 1.1383 1.1638 0.9424
0.9424 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2879.99360733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46623696
PAW double counting = 5718.28156162 -5656.83905069
entropy T*S EENTRO = 0.01731611
eigenvalues EBANDS = -562.48335723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35891739 eV
energy without entropy = -90.37623351 energy(sigma->0) = -90.36468943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1495782E-03 (-0.3623152E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0458331 magnetization
Broyden mixing:
rms(total) = 0.93122E-03 rms(broyden)= 0.93087E-03
rms(prec ) = 0.12885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9153
6.7318 3.4087 2.4839 2.4839 1.5908 1.0070 1.0070 1.1234 1.1234 1.0682
1.0682 0.9014 0.9014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2879.96835282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46483199
PAW double counting = 5718.27383012 -5656.83130743
entropy T*S EENTRO = 0.01731921
eigenvalues EBANDS = -562.50737122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35906697 eV
energy without entropy = -90.37638619 energy(sigma->0) = -90.36484004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 553
total energy-change (2. order) :-0.2015983E-03 (-0.3254110E-05)
number of electron 49.9999967 magnetization
augmentation part 2.0455714 magnetization
Broyden mixing:
rms(total) = 0.44203E-03 rms(broyden)= 0.44144E-03
rms(prec ) = 0.63239E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9357
7.3711 4.0646 2.6502 2.2837 1.6929 1.0128 1.0128 1.1099 1.1099 1.0676
1.0676 0.9552 0.8508 0.8508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2879.96808635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46500123
PAW double counting = 5719.32954840 -5657.88727088
entropy T*S EENTRO = 0.01731025
eigenvalues EBANDS = -562.50775438
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35926857 eV
energy without entropy = -90.37657882 energy(sigma->0) = -90.36503865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3698951E-04 (-0.3135941E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0455241 magnetization
Broyden mixing:
rms(total) = 0.44890E-03 rms(broyden)= 0.44884E-03
rms(prec ) = 0.59204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9747
7.5501 4.1733 2.6194 2.2393 2.2393 1.0311 1.0311 1.2000 1.2000 1.2403
1.2403 1.0135 0.9592 0.9592 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2879.96349750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46495052
PAW double counting = 5719.41387933 -5657.97169056
entropy T*S EENTRO = 0.01731233
eigenvalues EBANDS = -562.51224284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35930556 eV
energy without entropy = -90.37661789 energy(sigma->0) = -90.36507634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.5334507E-04 (-0.8638194E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0455339 magnetization
Broyden mixing:
rms(total) = 0.17365E-03 rms(broyden)= 0.17344E-03
rms(prec ) = 0.23449E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9838
7.7530 4.6275 2.7047 2.7047 2.1999 1.6731 1.0231 1.0231 1.1241 1.1241
1.0950 1.0950 0.9182 0.9182 0.8788 0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2879.95146332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46462735
PAW double counting = 5718.70328468 -5657.26110685
entropy T*S EENTRO = 0.01731913
eigenvalues EBANDS = -562.52400308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35935891 eV
energy without entropy = -90.37667804 energy(sigma->0) = -90.36513195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.8922649E-05 (-0.3564388E-06)
number of electron 49.9999967 magnetization
augmentation part 2.0455339 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 909.55683198
-Hartree energ DENC = -2879.94107626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46402632
PAW double counting = 5718.45348120 -5657.01117666
entropy T*S EENTRO = 0.01731656
eigenvalues EBANDS = -562.53392216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35936783 eV
energy without entropy = -90.37668439 energy(sigma->0) = -90.36514001
--------------------------------------------------------------------------------------------------------
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 -79.6530 2 -79.6213 3 -79.7000 4 -79.6546 5 -93.1216
6 -93.0659 7 -93.0454 8 -92.6891 9 -39.6858 10 -39.6542
11 -39.6334 12 -39.6015 13 -39.6072 14 -39.7067 15 -39.5588
16 -39.5816 17 -39.7129 18 -44.1592
E-fermi : -5.7487 XC(G=0): -2.6442 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2543 2.00000
2 -24.0166 2.00000
3 -23.6548 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.673 -16.752 -0.047 -0.021 0.006 0.060 0.026 -0.007
-16.752 20.556 0.060 0.027 -0.007 -0.076 -0.034 0.009
-0.047 0.060 -10.246 0.012 -0.037 12.656 -0.016 0.049
-0.021 0.027 0.012 -10.245 0.061 -0.016 12.655 -0.082
0.006 -0.007 -0.037 0.061 -10.335 0.049 -0.082 12.775
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0.026 -0.034 -0.016 12.655 -0.082 0.021 -15.551 0.110
-0.007 0.009 0.049 -0.082 12.775 -0.066 0.110 -15.713
total augmentation occupancy for first ion, spin component: 1
3.007 0.571 0.166 0.072 -0.020 0.067 0.029 -0.008
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0.166 0.154 2.275 -0.024 0.073 0.285 -0.016 0.051
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-0.008 -0.004 0.051 -0.084 0.407 0.014 -0.023 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 -29.34449 1071.84980 -132.95060 -51.37177 -40.49784 -589.40375
Hartree 731.99707 1463.38648 684.57432 -58.18957 -30.22277 -434.98949
E(xc) -204.37338 -203.41770 -204.48378 0.10387 0.01525 -0.26066
Local -1288.18586 -3079.30933 -1147.45566 118.86259 72.50702 1016.39029
n-local 17.04973 16.24908 15.66575 0.31479 -0.31832 -0.25067
augment 7.56492 6.01320 8.24233 -0.66689 -0.06342 0.22915
Kinetic 755.04638 714.89351 766.09489 -8.60205 -1.37617 7.92181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7125753 -2.8019020 -2.7796877 0.4509795 0.0437541 -0.3632985
in kB -4.3460267 -4.4891439 -4.4535526 0.7225491 0.0701018 -0.5820687
external PRESSURE = -4.4295744 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
-----------------------------------------------------------------------------------------------
-.367E+02 0.190E+03 0.613E+02 0.390E+02 -.209E+03 -.698E+02 -.242E+01 0.194E+02 0.857E+01 -.597E-05 -.625E-03 0.337E-03
-.520E+02 -.429E+02 0.135E+03 0.442E+02 0.389E+02 -.148E+03 0.784E+01 0.402E+01 0.128E+02 0.575E-03 0.466E-03 0.292E-03
0.199E+02 0.527E+02 -.139E+03 -.726E+01 -.546E+02 0.148E+03 -.126E+02 0.196E+01 -.916E+01 -.240E-03 -.330E-03 0.186E-03
0.103E+03 -.140E+03 0.412E+02 -.126E+03 0.131E+03 -.704E+02 0.225E+02 0.827E+01 0.293E+02 -.796E-03 0.338E-03 -.362E-03
0.115E+03 0.135E+03 -.547E+01 -.117E+03 -.137E+03 0.526E+01 0.283E+01 0.212E+01 0.216E+00 -.641E-03 -.630E-03 0.180E-03
-.165E+03 0.630E+02 0.249E+02 0.169E+03 -.636E+02 -.244E+02 -.350E+01 0.617E+00 -.424E+00 0.100E-02 -.839E-03 0.334E-03
0.835E+02 -.386E+02 -.148E+03 -.853E+02 0.401E+02 0.151E+03 0.183E+01 -.135E+01 -.310E+01 -.297E-03 0.101E-02 -.374E-03
-.294E+02 -.144E+03 0.465E+02 0.291E+02 0.148E+03 -.469E+02 0.173E+00 -.369E+01 0.351E+00 -.800E-04 0.143E-02 0.926E-04
0.111E+02 0.424E+02 -.266E+02 -.112E+02 -.450E+02 0.285E+02 0.139E+00 0.259E+01 -.184E+01 -.630E-04 -.842E-04 0.218E-05
0.448E+02 0.138E+02 0.277E+02 -.473E+02 -.137E+02 -.297E+02 0.248E+01 -.164E+00 0.198E+01 -.534E-04 -.680E-04 0.618E-04
-.333E+02 0.256E+02 0.348E+02 0.348E+02 -.272E+02 -.371E+02 -.152E+01 0.151E+01 0.238E+01 0.930E-04 -.115E-03 -.108E-04
-.430E+02 0.152E+01 -.309E+02 0.449E+02 -.104E+01 0.334E+02 -.183E+01 -.498E+00 -.251E+01 0.110E-03 -.495E-04 0.517E-04
0.486E+02 0.861E+00 -.204E+02 -.518E+02 -.130E+01 0.209E+02 0.314E+01 0.426E+00 -.469E+00 -.303E-04 0.232E-04 -.686E-05
-.118E+02 -.152E+02 -.467E+02 0.133E+02 0.161E+02 0.493E+02 -.154E+01 -.824E+00 -.261E+01 -.979E-05 0.588E-04 0.475E-04
0.282E+02 -.254E+02 0.243E+02 -.311E+02 0.262E+02 -.248E+02 0.301E+01 -.794E+00 0.454E+00 0.313E-04 0.126E-03 0.495E-04
-.245E+02 -.256E+02 0.308E+02 0.264E+02 0.268E+02 -.330E+02 -.180E+01 -.124E+01 0.223E+01 -.200E-04 0.119E-03 0.208E-04
-.249E+02 -.288E+02 -.243E+02 0.259E+02 0.298E+02 0.269E+02 -.100E+01 -.105E+01 -.264E+01 -.376E-04 0.106E-03 -.328E-04
-.455E+02 -.885E+02 -.193E+02 0.510E+02 0.957E+02 0.207E+02 -.518E+01 -.685E+01 -.128E+01 -.490E-03 -.491E-03 -.146E-03
-----------------------------------------------------------------------------------------------
-.125E+02 -.245E+02 -.343E+02 -.711E-14 0.853E-13 -.142E-13 0.125E+02 0.244E+02 0.343E+02 -.955E-03 0.440E-03 0.722E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68322 2.36594 4.76240 -0.035211 -0.008002 0.028208
5.42755 4.74771 3.74517 -0.010401 0.040343 -0.018064
3.30826 3.75446 6.62036 0.058399 0.062738 0.048422
2.80860 6.35754 5.99483 -0.448580 -0.604586 0.116691
3.29685 2.43876 5.64156 -0.004411 -0.001248 0.001017
5.95552 3.30745 4.31604 -0.020016 0.077447 -0.013211
2.66615 5.17015 7.14861 -0.009865 0.157017 -0.130269
5.29591 6.38867 3.80086 -0.061787 0.009860 -0.070952
3.23266 1.22555 6.49690 0.017803 -0.042485 -0.002740
2.13432 2.51519 4.71711 -0.019232 -0.012775 -0.043766
6.66300 2.60207 3.21694 0.005912 -0.026418 0.032985
6.82657 3.54409 5.50241 0.034327 -0.017009 -0.009211
1.21365 4.96417 7.37008 -0.043552 -0.015037 0.043128
3.39934 5.56964 8.38396 -0.024383 -0.019103 -0.014269
3.87409 6.78336 3.57020 0.146273 -0.013195 -0.025136
6.15573 6.97833 2.73905 0.061986 0.017096 -0.055372
5.76985 6.91084 5.12420 -0.053262 -0.019886 -0.006606
3.38959 7.10125 6.15989 0.406000 0.415241 0.119144
-----------------------------------------------------------------------------------
total drift: -0.006584 -0.020851 -0.001732
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3593678277 eV
energy without entropy= -90.3766843871 energy(sigma->0) = -90.36514001
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.971 0.005 4.213
2 1.232 2.980 0.005 4.216
3 1.234 2.980 0.004 4.219
4 1.244 2.952 0.011 4.207
5 0.672 0.958 0.308 1.938
6 0.671 0.958 0.309 1.938
7 0.673 0.959 0.298 1.930
8 0.686 0.976 0.204 1.866
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 9.17 15.75 1.14 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 158.764
User time (sec): 157.764
System time (sec): 1.000
Elapsed time (sec): 158.955
Maximum memory used (kb): 889816.
Average memory used (kb): N/A
Minor page faults: 176728
Major page faults: 0
Voluntary context switches: 4218