iterations/neb0_image07_iter130_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 02:32:40
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 0.470 0.228 0.492- 5 1.64 6 1.65
2 0.577 0.466 0.410- 8 1.65 6 1.65
3 0.320 0.352 0.679- 7 1.65 5 1.65
4 0.364 0.574 0.530- 7 1.65 8 1.65
5 0.330 0.222 0.578- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.606 0.309 0.448- 11 1.49 12 1.50 2 1.65 1 1.65
7 0.297 0.515 0.668- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.503 0.608 0.448- 16 1.48 17 1.50 2 1.65 4 1.65
9 0.331 0.099 0.661- 5 1.48
10 0.215 0.222 0.484- 5 1.49
11 0.658 0.240 0.326- 6 1.49
12 0.705 0.309 0.562- 6 1.50
13 0.151 0.543 0.662- 7 1.49
14 0.361 0.578 0.787- 7 1.49
15 0.348 0.843 0.447- 18 0.76
16 0.467 0.676 0.322- 8 1.48
17 0.592 0.693 0.533- 8 1.50
18 0.315 0.795 0.495- 15 0.76
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)
0.469506150 0.227920970 0.491686850
0.576930570 0.466059650 0.409678780
0.320343030 0.352132430 0.679452680
0.363685710 0.574171170 0.529503100
0.329899740 0.222119560 0.578089140
0.606256550 0.308745830 0.448245840
0.297065100 0.514943430 0.667913580
0.502827310 0.607809230 0.448189310
0.330775240 0.099244720 0.660745110
0.214671340 0.222272840 0.483676500
0.658389330 0.240200360 0.326307810
0.704713100 0.309367630 0.561571150
0.150885780 0.542750120 0.661929320
0.361296500 0.577802130 0.787068410
0.348022840 0.843335190 0.446560310
0.467367410 0.676147330 0.322109230
0.591977290 0.692778910 0.533381350
0.315473100 0.794716390 0.494949440
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)
0.46950615 0.22792097 0.49168685
0.57693057 0.46605965 0.40967878
0.32034303 0.35213243 0.67945268
0.36368571 0.57417117 0.52950310
0.32989974 0.22211956 0.57808914
0.60625655 0.30874583 0.44824584
0.29706510 0.51494343 0.66791358
0.50282731 0.60780923 0.44818931
0.33077524 0.09924472 0.66074511
0.21467134 0.22227284 0.48367650
0.65838933 0.24020036 0.32630781
0.70471310 0.30936763 0.56157115
0.15088578 0.54275012 0.66192932
0.36129650 0.57780213 0.78706841
0.34802284 0.84333519 0.44656031
0.46736741 0.67614733 0.32210923
0.59197729 0.69277891 0.53338135
0.31547310 0.79471639 0.49494944
position of ions in cartesian coordinates (Angst):
4.69506150 2.27920970 4.91686850
5.76930570 4.66059650 4.09678780
3.20343030 3.52132430 6.79452680
3.63685710 5.74171170 5.29503100
3.29899740 2.22119560 5.78089140
6.06256550 3.08745830 4.48245840
2.97065100 5.14943430 6.67913580
5.02827310 6.07809230 4.48189310
3.30775240 0.99244720 6.60745110
2.14671340 2.22272840 4.83676500
6.58389330 2.40200360 3.26307810
7.04713100 3.09367630 5.61571150
1.50885780 5.42750120 6.61929320
3.61296500 5.77802130 7.87068410
3.48022840 8.43335190 4.46560310
4.67367410 6.76147330 3.22109230
5.91977290 6.92778910 5.33381350
3.15473100 7.94716390 4.94949440
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3754384E+03 (-0.1427440E+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 = 1099.17078497
-Hartree energ DENC = -2891.24697564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20256971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01156975
eigenvalues EBANDS = -265.40123749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.43838979 eV
energy without entropy = 375.44995953 energy(sigma->0) = 375.44224637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3720145E+03 (-0.3593977E+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 = 1099.17078497
-Hartree energ DENC = -2891.24697564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20256971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00686564
eigenvalues EBANDS = -637.43415565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42390702 eV
energy without entropy = 3.41704138 energy(sigma->0) = 3.42161847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9998665E+02 (-0.9966691E+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 = 1099.17078497
-Hartree energ DENC = -2891.24697564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20256971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01539969
eigenvalues EBANDS = -737.42934187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.56274515 eV
energy without entropy = -96.57814484 energy(sigma->0) = -96.56787838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4423307E+01 (-0.4410368E+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 = 1099.17078497
-Hartree energ DENC = -2891.24697564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20256971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01973406
eigenvalues EBANDS = -741.85698311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.98605203 eV
energy without entropy = -101.00578608 energy(sigma->0) = -100.99263004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8783566E-01 (-0.8780038E-01)
number of electron 50.0000116 magnetization
augmentation part 2.6954440 magnetization
Broyden mixing:
rms(total) = 0.22573E+01 rms(broyden)= 0.22564E+01
rms(prec ) = 0.27589E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -2891.24697564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.20256971
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01935552
eigenvalues EBANDS = -741.94444023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.07388768 eV
energy without entropy = -101.09324320 energy(sigma->0) = -101.08033952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8560222E+01 (-0.3076353E+01)
number of electron 50.0000097 magnetization
augmentation part 2.1275283 magnetization
Broyden mixing:
rms(total) = 0.11810E+01 rms(broyden)= 0.11807E+01
rms(prec ) = 0.13123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -2992.66870057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97022513
PAW double counting = 3143.08510878 -3081.46284909
entropy T*S EENTRO = 0.02052914
eigenvalues EBANDS = -637.26391565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.51366610 eV
energy without entropy = -92.53419524 energy(sigma->0) = -92.52050915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8419384E+00 (-0.1653593E+00)
number of electron 50.0000095 magnetization
augmentation part 2.0415024 magnetization
Broyden mixing:
rms(total) = 0.48010E+00 rms(broyden)= 0.48004E+00
rms(prec ) = 0.58437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
1.1140 1.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3018.85999423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10366939
PAW double counting = 4834.67266170 -4773.17121454
entropy T*S EENTRO = 0.01857339
eigenvalues EBANDS = -612.24135952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67172765 eV
energy without entropy = -91.69030105 energy(sigma->0) = -91.67791879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3759417E+00 (-0.5480033E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0607759 magnetization
Broyden mixing:
rms(total) = 0.16296E+00 rms(broyden)= 0.16295E+00
rms(prec ) = 0.22249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4689
2.1869 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3034.46528737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38957767
PAW double counting = 5591.00758988 -5529.51391663
entropy T*S EENTRO = 0.01629221
eigenvalues EBANDS = -597.53597791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.29578600 eV
energy without entropy = -91.31207821 energy(sigma->0) = -91.30121673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8263908E-01 (-0.1296202E-01)
number of electron 50.0000096 magnetization
augmentation part 2.0626409 magnetization
Broyden mixing:
rms(total) = 0.42294E-01 rms(broyden)= 0.42273E-01
rms(prec ) = 0.85647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5886
2.4671 1.0946 1.0946 1.6980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3050.27727123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38482664
PAW double counting = 5886.37671450 -5824.93624620
entropy T*S EENTRO = 0.01575718
eigenvalues EBANDS = -582.58286398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21314692 eV
energy without entropy = -91.22890410 energy(sigma->0) = -91.21839931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) : 0.9233700E-02 (-0.4600409E-02)
number of electron 50.0000095 magnetization
augmentation part 2.0522704 magnetization
Broyden mixing:
rms(total) = 0.30435E-01 rms(broyden)= 0.30423E-01
rms(prec ) = 0.53061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6509
2.4908 2.4908 0.9533 1.1598 1.1598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3060.45613256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78762210
PAW double counting = 5901.76813492 -5840.34213621
entropy T*S EENTRO = 0.01582797
eigenvalues EBANDS = -572.78316561
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20391322 eV
energy without entropy = -91.21974119 energy(sigma->0) = -91.20918921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5005334E-02 (-0.1372910E-02)
number of electron 50.0000096 magnetization
augmentation part 2.0600092 magnetization
Broyden mixing:
rms(total) = 0.15631E-01 rms(broyden)= 0.15623E-01
rms(prec ) = 0.30406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6487
2.7820 2.1136 1.7632 0.9414 1.1459 1.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3061.54324889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67961591
PAW double counting = 5812.36235208 -5750.88749194
entropy T*S EENTRO = 0.01582618
eigenvalues EBANDS = -571.64190805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.20891855 eV
energy without entropy = -91.22474473 energy(sigma->0) = -91.21419395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2617169E-02 (-0.2782268E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0605224 magnetization
Broyden mixing:
rms(total) = 0.12787E-01 rms(broyden)= 0.12786E-01
rms(prec ) = 0.21039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
3.5514 2.6318 1.8735 0.9797 1.0758 1.1464 1.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3064.34383765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77412783
PAW double counting = 5832.22209388 -5770.74524968
entropy T*S EENTRO = 0.01573529
eigenvalues EBANDS = -568.94034155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21153572 eV
energy without entropy = -91.22727101 energy(sigma->0) = -91.21678082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3812110E-02 (-0.2259038E-03)
number of electron 50.0000095 magnetization
augmentation part 2.0569706 magnetization
Broyden mixing:
rms(total) = 0.50727E-02 rms(broyden)= 0.50669E-02
rms(prec ) = 0.93971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
4.1354 2.4423 2.2974 0.9585 1.1371 1.1371 1.1256 1.1256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3066.17588314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80233215
PAW double counting = 5838.20372594 -5776.72994071
entropy T*S EENTRO = 0.01570910
eigenvalues EBANDS = -567.13722733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21534783 eV
energy without entropy = -91.23105693 energy(sigma->0) = -91.22058419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2499233E-02 (-0.4473994E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0566848 magnetization
Broyden mixing:
rms(total) = 0.39692E-02 rms(broyden)= 0.39683E-02
rms(prec ) = 0.64426E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9683
5.6059 2.6785 2.5275 1.5092 0.9203 1.1199 1.1199 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3066.82254994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81723863
PAW double counting = 5845.17756569 -5783.70424491
entropy T*S EENTRO = 0.01575900
eigenvalues EBANDS = -566.50755170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21784706 eV
energy without entropy = -91.23360606 energy(sigma->0) = -91.22310006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2547583E-02 (-0.2675927E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0565841 magnetization
Broyden mixing:
rms(total) = 0.33200E-02 rms(broyden)= 0.33197E-02
rms(prec ) = 0.45434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
6.2051 2.7906 2.3259 1.9766 1.1308 1.1308 0.9357 0.9357 1.0956 1.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3067.08730063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81707216
PAW double counting = 5844.08696144 -5782.61546640
entropy T*S EENTRO = 0.01577671
eigenvalues EBANDS = -566.24337408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22039465 eV
energy without entropy = -91.23617135 energy(sigma->0) = -91.22565355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8535974E-03 (-0.2323807E-04)
number of electron 50.0000095 magnetization
augmentation part 2.0579202 magnetization
Broyden mixing:
rms(total) = 0.16503E-02 rms(broyden)= 0.16482E-02
rms(prec ) = 0.24530E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0591
6.8683 3.2999 2.5831 1.9770 1.4412 1.1590 1.1590 1.1462 1.1462 0.9349
0.9349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3066.86140716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79979513
PAW double counting = 5836.35666331 -5774.88203621
entropy T*S EENTRO = 0.01574371
eigenvalues EBANDS = -566.45594319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22124824 eV
energy without entropy = -91.23699196 energy(sigma->0) = -91.22649615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.6216085E-03 (-0.6890799E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0577013 magnetization
Broyden mixing:
rms(total) = 0.10688E-02 rms(broyden)= 0.10685E-02
rms(prec ) = 0.13735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0773
7.2314 3.8636 2.6683 2.2470 1.8134 1.1244 1.1244 1.0938 1.0938 0.8818
0.8818 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3066.89260437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80152158
PAW double counting = 5838.56034075 -5777.08650797
entropy T*S EENTRO = 0.01574117
eigenvalues EBANDS = -566.42629717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22186985 eV
energy without entropy = -91.23761102 energy(sigma->0) = -91.22711691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1654108E-03 (-0.1671411E-05)
number of electron 50.0000095 magnetization
augmentation part 2.0575683 magnetization
Broyden mixing:
rms(total) = 0.60672E-03 rms(broyden)= 0.60665E-03
rms(prec ) = 0.78089E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0365
7.3827 4.0342 2.6557 2.3875 1.7950 1.0589 1.0589 1.1119 1.1119 1.0487
1.0487 0.9217 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3066.87317540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80084710
PAW double counting = 5838.98298764 -5777.50921349
entropy T*S EENTRO = 0.01573447
eigenvalues EBANDS = -566.44515174
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22203526 eV
energy without entropy = -91.23776973 energy(sigma->0) = -91.22728008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.5326187E-04 (-0.9496776E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0574795 magnetization
Broyden mixing:
rms(total) = 0.34908E-03 rms(broyden)= 0.34878E-03
rms(prec ) = 0.45889E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
7.5652 4.0746 2.6107 2.4177 1.6039 1.2186 1.2186 1.0897 1.0897 1.0462
1.0462 1.0172 1.0172 0.9440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3066.86715269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80061861
PAW double counting = 5838.96235412 -5777.48864435
entropy T*S EENTRO = 0.01573352
eigenvalues EBANDS = -566.45093389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22208852 eV
energy without entropy = -91.23782204 energy(sigma->0) = -91.22733303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.2293585E-04 (-0.4087290E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0575062 magnetization
Broyden mixing:
rms(total) = 0.36214E-03 rms(broyden)= 0.36206E-03
rms(prec ) = 0.46467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0461
7.7783 4.4831 2.7290 2.7290 1.7704 1.7704 1.0762 1.0762 1.1369 1.1369
1.1248 1.1248 0.9135 0.9135 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3066.85974844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80017366
PAW double counting = 5838.98534892 -5777.51156281
entropy T*S EENTRO = 0.01574273
eigenvalues EBANDS = -566.45800168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22211146 eV
energy without entropy = -91.23785419 energy(sigma->0) = -91.22735904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.2495595E-04 (-0.4059506E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0574661 magnetization
Broyden mixing:
rms(total) = 0.21805E-03 rms(broyden)= 0.21799E-03
rms(prec ) = 0.27214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0264
7.9263 4.8477 2.8616 2.6392 1.9280 1.8733 1.1332 1.1332 1.1092 1.1092
1.1206 1.1206 0.9197 0.9197 0.8901 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3066.86990937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80096932
PAW double counting = 5839.60836379 -5778.13476328
entropy T*S EENTRO = 0.01574657
eigenvalues EBANDS = -566.44847960
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22213642 eV
energy without entropy = -91.23788299 energy(sigma->0) = -91.22738527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3112348E-05 (-0.1627340E-06)
number of electron 50.0000095 magnetization
augmentation part 2.0574661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1099.17078497
-Hartree energ DENC = -3066.87672380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80140110
PAW double counting = 5839.75142046 -5778.27791554
entropy T*S EENTRO = 0.01574185
eigenvalues EBANDS = -566.44199975
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22213953 eV
energy without entropy = -91.23788138 energy(sigma->0) = -91.22738681
--------------------------------------------------------------------------------------------------------
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 -79.7029 2 -79.6755 3 -79.7010 4 -79.7583 5 -93.1454
6 -93.1689 7 -93.1802 8 -93.1723 9 -39.7080 10 -39.6785
11 -39.6353 12 -39.6071 13 -39.6869 14 -39.7113 15 -40.3731
16 -39.7137 17 -39.7052 18 -40.4616
E-fermi : -5.7362 XC(G=0): -2.5812 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3192 2.00000
2 -23.8041 2.00000
3 -23.7572 2.00000
4 -23.2301 2.00000
5 -14.2648 2.00000
6 -13.1086 2.00000
7 -12.9695 2.00000
8 -11.0481 2.00000
9 -10.4080 2.00000
10 -9.7120 2.00000
11 -9.5931 2.00000
12 -9.2389 2.00000
13 -9.1463 2.00000
14 -8.8209 2.00000
15 -8.6959 2.00000
16 -8.5183 2.00000
17 -8.1063 2.00000
18 -7.6371 2.00000
19 -7.6059 2.00000
20 -7.1639 2.00000
21 -6.9847 2.00000
22 -6.7816 2.00000
23 -6.2296 2.00268
24 -6.1624 2.01025
25 -5.8988 1.98644
26 0.1789 0.00000
27 0.3506 0.00000
28 0.4320 0.00000
29 0.5733 0.00000
30 0.8066 0.00000
31 1.3128 0.00000
32 1.3869 0.00000
33 1.5169 0.00000
34 1.5364 0.00000
35 1.7627 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.8046 2.00000
3 -23.7576 2.00000
4 -23.2306 2.00000
5 -14.2650 2.00000
6 -13.1091 2.00000
7 -12.9697 2.00000
8 -11.0487 2.00000
9 -10.4069 2.00000
10 -9.7125 2.00000
11 -9.5940 2.00000
12 -9.2396 2.00000
13 -9.1478 2.00000
14 -8.8211 2.00000
15 -8.6961 2.00000
16 -8.5185 2.00000
17 -8.1069 2.00000
18 -7.6384 2.00000
19 -7.6066 2.00000
20 -7.1649 2.00000
21 -6.9856 2.00000
22 -6.7826 2.00000
23 -6.2309 2.00261
24 -6.1591 2.01086
25 -5.9049 2.00059
26 0.2817 0.00000
27 0.3612 0.00000
28 0.4871 0.00000
29 0.6642 0.00000
30 0.7838 0.00000
31 0.9622 0.00000
32 1.3556 0.00000
33 1.4993 0.00000
34 1.6463 0.00000
35 1.7214 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.8045 2.00000
3 -23.7576 2.00000
4 -23.2306 2.00000
5 -14.2640 2.00000
6 -13.1116 2.00000
7 -12.9700 2.00000
8 -11.0465 2.00000
9 -10.3737 2.00000
10 -9.7535 2.00000
11 -9.6149 2.00000
12 -9.2739 2.00000
13 -9.1455 2.00000
14 -8.8097 2.00000
15 -8.6145 2.00000
16 -8.5127 2.00000
17 -8.1424 2.00000
18 -7.6383 2.00000
19 -7.5959 2.00000
20 -7.1626 2.00000
21 -6.9829 2.00000
22 -6.8012 2.00000
23 -6.2409 2.00209
24 -6.1627 2.01019
25 -5.8927 1.97085
26 0.2466 0.00000
27 0.3983 0.00000
28 0.4901 0.00000
29 0.6259 0.00000
30 0.9084 0.00000
31 1.1159 0.00000
32 1.2782 0.00000
33 1.5629 0.00000
34 1.6512 0.00000
35 1.7027 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.8045 2.00000
3 -23.7576 2.00000
4 -23.2307 2.00000
5 -14.2649 2.00000
6 -13.1090 2.00000
7 -12.9698 2.00000
8 -11.0486 2.00000
9 -10.4079 2.00000
10 -9.7126 2.00000
11 -9.5936 2.00000
12 -9.2393 2.00000
13 -9.1473 2.00000
14 -8.8214 2.00000
15 -8.6962 2.00000
16 -8.5179 2.00000
17 -8.1073 2.00000
18 -7.6382 2.00000
19 -7.6066 2.00000
20 -7.1653 2.00000
21 -6.9838 2.00000
22 -6.7825 2.00000
23 -6.2311 2.00259
24 -6.1632 2.01010
25 -5.9006 1.99091
26 0.2445 0.00000
27 0.3885 0.00000
28 0.5407 0.00000
29 0.5957 0.00000
30 0.7641 0.00000
31 0.8619 0.00000
32 1.3211 0.00000
33 1.5414 0.00000
34 1.6849 0.00000
35 1.7734 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3198 2.00000
2 -23.8046 2.00000
3 -23.7575 2.00000
4 -23.2305 2.00000
5 -14.2641 2.00000
6 -13.1117 2.00000
7 -12.9700 2.00000
8 -11.0465 2.00000
9 -10.3723 2.00000
10 -9.7528 2.00000
11 -9.6162 2.00000
12 -9.2742 2.00000
13 -9.1466 2.00000
14 -8.8091 2.00000
15 -8.6147 2.00000
16 -8.5121 2.00000
17 -8.1426 2.00000
18 -7.6384 2.00000
19 -7.5959 2.00000
20 -7.1625 2.00000
21 -6.9833 2.00000
22 -6.8010 2.00000
23 -6.2417 2.00205
24 -6.1587 2.01093
25 -5.8982 1.98508
26 0.3048 0.00000
27 0.4869 0.00000
28 0.5588 0.00000
29 0.6896 0.00000
30 0.9210 0.00000
31 0.9766 0.00000
32 1.3046 0.00000
33 1.3918 0.00000
34 1.4941 0.00000
35 1.6874 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.8045 2.00000
3 -23.7576 2.00000
4 -23.2306 2.00000
5 -14.2640 2.00000
6 -13.1116 2.00000
7 -12.9699 2.00000
8 -11.0465 2.00000
9 -10.3734 2.00000
10 -9.7535 2.00000
11 -9.6150 2.00000
12 -9.2739 2.00000
13 -9.1461 2.00000
14 -8.8098 2.00000
15 -8.6142 2.00000
16 -8.5121 2.00000
17 -8.1429 2.00000
18 -7.6382 2.00000
19 -7.5958 2.00000
20 -7.1627 2.00000
21 -6.9816 2.00000
22 -6.8011 2.00000
23 -6.2415 2.00206
24 -6.1626 2.01020
25 -5.8939 1.97402
26 0.3076 0.00000
27 0.3577 0.00000
28 0.5702 0.00000
29 0.6969 0.00000
30 0.9322 0.00000
31 1.0323 0.00000
32 1.2775 0.00000
33 1.4215 0.00000
34 1.4889 0.00000
35 1.6557 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3197 2.00000
2 -23.8045 2.00000
3 -23.7576 2.00000
4 -23.2306 2.00000
5 -14.2650 2.00000
6 -13.1090 2.00000
7 -12.9697 2.00000
8 -11.0488 2.00000
9 -10.4066 2.00000
10 -9.7127 2.00000
11 -9.5941 2.00000
12 -9.2396 2.00000
13 -9.1484 2.00000
14 -8.8210 2.00000
15 -8.6959 2.00000
16 -8.5176 2.00000
17 -8.1074 2.00000
18 -7.6385 2.00000
19 -7.6067 2.00000
20 -7.1649 2.00000
21 -6.9844 2.00000
22 -6.7824 2.00000
23 -6.2318 2.00256
24 -6.1591 2.01087
25 -5.9059 2.00287
26 0.2614 0.00000
27 0.4003 0.00000
28 0.5274 0.00000
29 0.7313 0.00000
30 0.8656 0.00000
31 1.0428 0.00000
32 1.1616 0.00000
33 1.3492 0.00000
34 1.6126 0.00000
35 1.7560 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3193 2.00000
2 -23.8042 2.00000
3 -23.7572 2.00000
4 -23.2302 2.00000
5 -14.2639 2.00000
6 -13.1115 2.00000
7 -12.9697 2.00000
8 -11.0461 2.00000
9 -10.3718 2.00000
10 -9.7525 2.00000
11 -9.6159 2.00000
12 -9.2738 2.00000
13 -9.1468 2.00000
14 -8.8089 2.00000
15 -8.6140 2.00000
16 -8.5110 2.00000
17 -8.1427 2.00000
18 -7.6377 2.00000
19 -7.5953 2.00000
20 -7.1619 2.00000
21 -6.9817 2.00000
22 -6.8004 2.00000
23 -6.2420 2.00204
24 -6.1583 2.01103
25 -5.8986 1.98612
26 0.3143 0.00000
27 0.4347 0.00000
28 0.5875 0.00000
29 0.7446 0.00000
30 1.0150 0.00000
31 1.2073 0.00000
32 1.2279 0.00000
33 1.3510 0.00000
34 1.5099 0.00000
35 1.5985 0.00000
--------------------------------------------------------------------------------------------------------
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
13.683 -16.766 -0.036 -0.021 0.002 0.045 0.027 -0.003
-16.766 20.573 0.046 0.027 -0.003 -0.058 -0.034 0.003
-0.036 0.046 -10.249 0.013 -0.040 12.660 -0.017 0.054
-0.021 0.027 0.013 -10.252 0.061 -0.017 12.665 -0.081
0.002 -0.003 -0.040 0.061 -10.353 0.054 -0.081 12.799
0.045 -0.058 12.660 -0.017 0.054 -15.558 0.023 -0.072
0.027 -0.034 -0.017 12.665 -0.081 0.023 -15.564 0.109
-0.003 0.003 0.054 -0.081 12.799 -0.072 0.109 -15.745
total augmentation occupancy for first ion, spin component: 1
3.011 0.574 0.124 0.072 -0.008 0.050 0.029 -0.003
0.574 0.139 0.117 0.068 -0.006 0.023 0.013 -0.001
0.124 0.117 2.257 -0.027 0.076 0.275 -0.018 0.055
0.072 0.068 -0.027 2.289 -0.121 -0.018 0.284 -0.083
-0.008 -0.006 0.076 -0.121 2.470 0.054 -0.083 0.418
0.050 0.023 0.275 -0.018 0.054 0.038 -0.005 0.016
0.029 0.013 -0.018 0.284 -0.083 -0.005 0.041 -0.023
-0.003 -0.001 0.055 -0.083 0.418 0.016 -0.023 0.079
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 175.16847 1220.15428 -296.15402 -56.27547 -90.81716 -723.51580
Hartree 865.45902 1672.54302 528.86005 -50.16762 -59.29474 -471.42152
E(xc) -204.46871 -203.89400 -204.74109 -0.01508 -0.14155 -0.66229
Local -1618.57539 -3452.60900 -820.77768 108.40679 144.68589 1170.28845
n-local 14.57470 14.88218 14.90652 0.22721 0.42229 1.11205
augment 7.60583 6.91446 7.91954 -0.09940 0.11477 0.71821
Kinetic 749.42907 731.63800 759.05498 -3.01993 4.72273 23.15549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2739550 -2.8380067 -3.3986375 -0.9434981 -0.3077795 -0.3253988
in kB -5.2454565 -4.5469900 -5.4452199 -1.5116512 -0.4931173 -0.5213465
external PRESSURE = -5.0792222 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
-----------------------------------------------------------------------------------------------
-.339E+02 0.183E+03 0.657E+02 0.348E+02 -.198E+03 -.744E+02 -.777E+00 0.148E+02 0.867E+01 0.110E-03 -.510E-03 -.108E-03
-.152E+03 -.488E+02 0.145E+03 0.161E+03 0.516E+02 -.160E+03 -.855E+01 -.280E+01 0.154E+02 0.168E-03 0.525E-04 -.293E-03
0.785E+02 0.639E+02 -.202E+03 -.757E+02 -.704E+02 0.223E+03 -.287E+01 0.650E+01 -.217E+02 0.355E-04 -.377E-03 0.107E-02
0.108E+03 -.131E+03 0.351E+02 -.122E+03 0.136E+03 -.464E+02 0.142E+02 -.493E+01 0.114E+02 -.196E-03 0.351E-03 -.260E-03
0.115E+03 0.144E+03 -.110E+02 -.117E+03 -.146E+03 0.109E+02 0.255E+01 0.244E+01 0.167E+00 0.204E-03 0.497E-03 0.478E-03
-.165E+03 0.833E+02 0.368E+02 0.168E+03 -.846E+02 -.369E+02 -.327E+01 0.122E+01 0.818E-01 -.280E-03 -.133E-03 0.338E-04
0.103E+03 -.934E+02 -.134E+03 -.105E+03 0.951E+02 0.136E+03 0.162E+01 -.172E+01 -.217E+01 0.265E-03 -.590E-03 -.146E-03
-.717E+02 -.157E+03 0.611E+02 0.727E+02 0.160E+03 -.622E+02 -.884E+00 -.309E+01 0.107E+01 -.418E-03 -.644E-04 0.159E-03
0.964E+01 0.423E+02 -.279E+02 -.961E+01 -.451E+02 0.298E+02 -.199E-01 0.269E+01 -.180E+01 -.119E-04 -.667E-04 0.656E-04
0.450E+02 0.161E+02 0.274E+02 -.475E+02 -.161E+02 -.294E+02 0.245E+01 0.151E-01 0.200E+01 -.543E-04 -.753E-05 -.521E-05
-.288E+02 0.260E+02 0.397E+02 0.299E+02 -.273E+02 -.422E+02 -.109E+01 0.146E+01 0.260E+01 0.250E-04 -.614E-04 -.787E-04
-.445E+02 0.934E+01 -.291E+02 0.464E+02 -.942E+01 0.313E+02 -.204E+01 -.358E-01 -.232E+01 0.594E-04 -.149E-05 0.749E-04
0.509E+02 -.161E+02 -.112E+02 -.540E+02 0.167E+02 0.111E+02 0.312E+01 -.583E+00 0.125E+00 -.789E-04 -.118E-04 0.534E-04
-.813E+01 -.256E+02 -.479E+02 0.946E+01 0.269E+02 0.504E+02 -.135E+01 -.132E+01 -.253E+01 0.284E-04 0.287E-04 0.114E-03
0.101E+01 -.279E+02 0.209E+02 0.888E+00 0.311E+02 -.239E+02 -.208E+01 -.317E+01 0.316E+01 0.212E-04 0.159E-04 0.385E-04
0.288E+01 -.301E+02 0.457E+02 -.365E+01 0.316E+02 -.486E+02 0.796E+00 -.151E+01 0.279E+01 -.135E-04 0.694E-04 -.779E-04
-.353E+02 -.359E+02 -.190E+02 0.371E+02 0.375E+02 0.207E+02 -.185E+01 -.179E+01 -.176E+01 0.836E-05 0.759E-04 0.406E-04
0.236E+02 -.132E+02 -.794E+01 -.257E+02 0.104E+02 0.109E+02 0.218E+01 0.319E+01 -.315E+01 0.351E-04 0.185E-04 0.338E-04
-----------------------------------------------------------------------------------------------
-.213E+01 -.113E+02 -.120E+02 -.391E-13 -.123E-12 0.693E-13 0.213E+01 0.113E+02 0.120E+02 -.925E-04 -.714E-03 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69506 2.27921 4.91687 0.109564 0.099151 -0.034107
5.76931 4.66060 4.09679 0.015138 -0.005050 0.025398
3.20343 3.52132 6.79453 -0.013480 -0.015630 -0.077390
3.63686 5.74171 5.29503 -0.062981 -0.160579 0.199218
3.29900 2.22120 5.78089 0.082300 0.061107 0.033867
6.06257 3.08746 4.48246 0.068532 -0.003199 -0.032483
2.97065 5.14943 6.67914 -0.070748 -0.002734 0.075507
5.02827 6.07809 4.48189 0.090217 -0.199021 0.004824
3.30775 0.99245 6.60745 0.015080 -0.030982 0.072420
2.14671 2.22273 4.83677 0.020012 0.035404 -0.026776
6.58389 2.40200 3.26308 0.001876 0.093569 0.136332
7.04713 3.09368 5.61571 -0.139694 -0.111075 -0.120530
1.50886 5.42750 6.61929 0.048605 0.026627 -0.010990
3.61297 5.77802 7.87068 -0.022126 -0.039015 -0.071344
3.48023 8.43335 4.46560 -0.183969 0.026470 0.185353
4.67367 6.76147 3.22109 0.027173 -0.013777 -0.104236
5.91977 6.92779 5.33381 -0.043426 -0.132475 -0.055943
3.15473 7.94716 4.94949 0.057929 0.371208 -0.199120
-----------------------------------------------------------------------------------
total drift: 0.001549 -0.007528 0.002396
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2221395278 eV
energy without entropy= -91.2378813769 energy(sigma->0) = -91.22738681
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.214
2 1.235 2.974 0.005 4.214
3 1.239 2.963 0.005 4.208
4 1.236 2.974 0.005 4.216
5 0.673 0.956 0.303 1.931
6 0.670 0.946 0.302 1.918
7 0.673 0.955 0.302 1.930
8 0.674 0.953 0.304 1.930
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.157 0.001 0.000 0.158
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.151
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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): 158.270
User time (sec): 157.054
System time (sec): 1.216
Elapsed time (sec): 158.520
Maximum memory used (kb): 888264.
Average memory used (kb): N/A
Minor page faults: 151907
Major page faults: 0
Voluntary context switches: 4942