iterations/neb0_image07_iter121_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 02:07:27
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 0.225 0.491- 5 1.64 6 1.65
2 0.569 0.465 0.407- 8 1.63 6 1.64
3 0.323 0.353 0.679- 7 1.65 5 1.65
4 0.366 0.579 0.537- 7 1.64 8 1.66
5 0.331 0.222 0.578- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.604 0.310 0.447- 11 1.47 12 1.49 2 1.64 1 1.65
7 0.298 0.515 0.672- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.504 0.609 0.450- 16 1.49 17 1.50 2 1.63 4 1.66
9 0.329 0.099 0.662- 5 1.49
10 0.214 0.226 0.484- 5 1.50
11 0.658 0.246 0.326- 6 1.47
12 0.700 0.315 0.560- 6 1.49
13 0.152 0.542 0.664- 7 1.48
14 0.358 0.574 0.795- 7 1.49
15 0.348 0.834 0.437- 18 0.75
16 0.476 0.679 0.322- 8 1.49
17 0.598 0.691 0.534- 8 1.50
18 0.313 0.788 0.485- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.469988710 0.225347750 0.490862720
0.568544940 0.464907740 0.406831580
0.322678010 0.352759650 0.679116130
0.366335110 0.579015250 0.537347290
0.330757380 0.222331870 0.578144950
0.604089720 0.310047470 0.447180330
0.297562710 0.515225030 0.672352540
0.504126860 0.608782560 0.450150950
0.328804490 0.099164620 0.661878690
0.214367420 0.225709410 0.484093960
0.657515500 0.246067780 0.325502480
0.700478070 0.315157140 0.560327300
0.151860200 0.541856120 0.664085700
0.358168950 0.574160160 0.794644840
0.348492860 0.833637460 0.437480550
0.475735890 0.679305600 0.321525160
0.597634640 0.690564050 0.534154530
0.312944650 0.788478270 0.485378230
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)
0.46998871 0.22534775 0.49086272
0.56854494 0.46490774 0.40683158
0.32267801 0.35275965 0.67911613
0.36633511 0.57901525 0.53734729
0.33075738 0.22233187 0.57814495
0.60408972 0.31004747 0.44718033
0.29756271 0.51522503 0.67235254
0.50412686 0.60878256 0.45015095
0.32880449 0.09916462 0.66187869
0.21436742 0.22570941 0.48409396
0.65751550 0.24606778 0.32550248
0.70047807 0.31515714 0.56032730
0.15186020 0.54185612 0.66408570
0.35816895 0.57416016 0.79464484
0.34849286 0.83363746 0.43748055
0.47573589 0.67930560 0.32152516
0.59763464 0.69056405 0.53415453
0.31294465 0.78847827 0.48537823
position of ions in cartesian coordinates (Angst):
4.69988710 2.25347750 4.90862720
5.68544940 4.64907740 4.06831580
3.22678010 3.52759650 6.79116130
3.66335110 5.79015250 5.37347290
3.30757380 2.22331870 5.78144950
6.04089720 3.10047470 4.47180330
2.97562710 5.15225030 6.72352540
5.04126860 6.08782560 4.50150950
3.28804490 0.99164620 6.61878690
2.14367420 2.25709410 4.84093960
6.57515500 2.46067780 3.25502480
7.00478070 3.15157140 5.60327300
1.51860200 5.41856120 6.64085700
3.58168950 5.74160160 7.94644840
3.48492860 8.33637460 4.37480550
4.75735890 6.79305600 3.21525160
5.97634640 6.90564050 5.34154530
3.12944650 7.88478270 4.85378230
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1344
Maximum index for augmentation-charges 4067 (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) : 0.3762865E+03 (-0.1427777E+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 = 1104.19754523
-Hartree energ DENC = -2895.24063539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26471139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00606533
eigenvalues EBANDS = -265.65389579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.28647809 eV
energy without entropy = 376.29254343 energy(sigma->0) = 376.28849987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3722203E+03 (-0.3586249E+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 = 1104.19754523
-Hartree energ DENC = -2895.24063539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26471139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00480721
eigenvalues EBANDS = -637.88507606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.06617037 eV
energy without entropy = 4.06136316 energy(sigma->0) = 4.06456797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1003463E+03 (-0.1000118E+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 = 1104.19754523
-Hartree energ DENC = -2895.24063539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26471139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01539246
eigenvalues EBANDS = -738.24195448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.28012281 eV
energy without entropy = -96.29551527 energy(sigma->0) = -96.28525363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4714314E+01 (-0.4702314E+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 = 1104.19754523
-Hartree energ DENC = -2895.24063539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26471139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01973908
eigenvalues EBANDS = -742.96061542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.99443713 eV
energy without entropy = -101.01417620 energy(sigma->0) = -101.00101682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9511352E-01 (-0.9506778E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6983714 magnetization
Broyden mixing:
rms(total) = 0.22650E+01 rms(broyden)= 0.22641E+01
rms(prec ) = 0.27670E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -2895.24063539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.26471139
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01937965
eigenvalues EBANDS = -743.05536951
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.08955065 eV
energy without entropy = -101.10893030 energy(sigma->0) = -101.09601053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8607317E+01 (-0.3068102E+01)
number of electron 49.9999989 magnetization
augmentation part 2.1322979 magnetization
Broyden mixing:
rms(total) = 0.11863E+01 rms(broyden)= 0.11860E+01
rms(prec ) = 0.13184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
1.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -2996.97823894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04341892
PAW double counting = 3150.98178292 -3089.36675366
entropy T*S EENTRO = 0.02134889
eigenvalues EBANDS = -638.01648807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.48223351 eV
energy without entropy = -92.50358239 energy(sigma->0) = -92.48934980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8596248E+00 (-0.1674343E+00)
number of electron 49.9999990 magnetization
augmentation part 2.0447277 magnetization
Broyden mixing:
rms(total) = 0.48047E+00 rms(broyden)= 0.48041E+00
rms(prec ) = 0.58502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.1153 1.4371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3023.60702958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20557561
PAW double counting = 4862.57437076 -4801.08686375
entropy T*S EENTRO = 0.01834602
eigenvalues EBANDS = -612.55970415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62260867 eV
energy without entropy = -91.64095468 energy(sigma->0) = -91.62872400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3787899E+00 (-0.5564196E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0640234 magnetization
Broyden mixing:
rms(total) = 0.16316E+00 rms(broyden)= 0.16315E+00
rms(prec ) = 0.22298E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1867 1.1108 1.1108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3039.29059332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49363618
PAW double counting = 5622.31310053 -5560.83455219
entropy T*S EENTRO = 0.01604012
eigenvalues EBANDS = -597.77414651
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24381876 eV
energy without entropy = -91.25985888 energy(sigma->0) = -91.24916547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8348678E-01 (-0.1310506E-01)
number of electron 49.9999990 magnetization
augmentation part 2.0659896 magnetization
Broyden mixing:
rms(total) = 0.42545E-01 rms(broyden)= 0.42524E-01
rms(prec ) = 0.86199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5955
2.4724 1.0955 1.0955 1.7187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3055.17175528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49032911
PAW double counting = 5920.61311041 -5859.18797394
entropy T*S EENTRO = 0.01590686
eigenvalues EBANDS = -582.75264557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16033198 eV
energy without entropy = -91.17623884 energy(sigma->0) = -91.16563427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9462074E-02 (-0.4732615E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0554077 magnetization
Broyden mixing:
rms(total) = 0.30809E-01 rms(broyden)= 0.30797E-01
rms(prec ) = 0.53380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6485
2.4903 2.4903 0.9492 1.1564 1.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3065.52757287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89877478
PAW double counting = 5935.22399695 -5873.81368549
entropy T*S EENTRO = 0.01626490
eigenvalues EBANDS = -572.78134460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15086991 eV
energy without entropy = -91.16713481 energy(sigma->0) = -91.15629154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5080400E-02 (-0.1435423E-02)
number of electron 49.9999990 magnetization
augmentation part 2.0633561 magnetization
Broyden mixing:
rms(total) = 0.16032E-01 rms(broyden)= 0.16023E-01
rms(prec ) = 0.30626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6618
2.8095 2.1874 1.7643 0.9309 1.1394 1.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3066.54613623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78533201
PAW double counting = 5843.16307923 -5781.70270527
entropy T*S EENTRO = 0.01618514
eigenvalues EBANDS = -571.70440160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15595031 eV
energy without entropy = -91.17213545 energy(sigma->0) = -91.16134535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2670039E-02 (-0.3064910E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0644294 magnetization
Broyden mixing:
rms(total) = 0.14446E-01 rms(broyden)= 0.14445E-01
rms(prec ) = 0.22319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
3.6641 2.6561 1.8854 0.9749 1.0916 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3069.35626585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87629253
PAW double counting = 5861.88547274 -5800.42142725
entropy T*S EENTRO = 0.01618388
eigenvalues EBANDS = -568.99157282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.15862035 eV
energy without entropy = -91.17480423 energy(sigma->0) = -91.16401497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.4048886E-02 (-0.3405435E-03)
number of electron 49.9999990 magnetization
augmentation part 2.0594239 magnetization
Broyden mixing:
rms(total) = 0.62334E-02 rms(broyden)= 0.62249E-02
rms(prec ) = 0.10115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8226
4.3248 2.4573 2.3374 1.2188 1.0094 1.0094 1.1119 1.1119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3071.33035576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91519393
PAW double counting = 5874.06581407 -5812.60857805
entropy T*S EENTRO = 0.01623938
eigenvalues EBANDS = -567.05367924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16266923 eV
energy without entropy = -91.17890862 energy(sigma->0) = -91.16808236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2420850E-02 (-0.4954554E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0592960 magnetization
Broyden mixing:
rms(total) = 0.55831E-02 rms(broyden)= 0.55825E-02
rms(prec ) = 0.78056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9706
5.6304 2.7268 2.4929 1.5576 0.9224 1.1058 1.1058 1.0970 1.0970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3071.92983191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92913174
PAW double counting = 5881.06446389 -5819.60721687
entropy T*S EENTRO = 0.01623772
eigenvalues EBANDS = -566.47057109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16509008 eV
energy without entropy = -91.18132781 energy(sigma->0) = -91.17050266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2510893E-02 (-0.3574915E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0601041 magnetization
Broyden mixing:
rms(total) = 0.27664E-02 rms(broyden)= 0.27657E-02
rms(prec ) = 0.39311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9812
6.3233 2.7938 2.4210 1.9917 1.1179 1.1179 0.9432 0.9432 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3072.06323385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92243836
PAW double counting = 5875.35994547 -5813.90290456
entropy T*S EENTRO = 0.01624220
eigenvalues EBANDS = -566.33278501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16760098 eV
energy without entropy = -91.18384317 energy(sigma->0) = -91.17301504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8554681E-03 (-0.2439934E-04)
number of electron 49.9999990 magnetization
augmentation part 2.0614484 magnetization
Broyden mixing:
rms(total) = 0.25418E-02 rms(broyden)= 0.25402E-02
rms(prec ) = 0.33149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0416
6.6794 3.2285 2.5587 2.0008 1.1806 1.1806 1.4303 1.1636 1.1636 0.9358
0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3071.84774520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90635175
PAW double counting = 5868.09621202 -5806.63637577
entropy T*S EENTRO = 0.01621625
eigenvalues EBANDS = -566.53581192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16845644 eV
energy without entropy = -91.18467269 energy(sigma->0) = -91.17386186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.5395581E-03 (-0.8900623E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0609741 magnetization
Broyden mixing:
rms(total) = 0.10557E-02 rms(broyden)= 0.10549E-02
rms(prec ) = 0.13831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0307
7.0556 3.5473 2.5865 2.3140 1.7623 1.1151 1.1151 1.0965 1.0965 0.8966
0.8966 0.8860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3071.88162364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90815095
PAW double counting = 5871.47267341 -5810.01378973
entropy T*S EENTRO = 0.01620124
eigenvalues EBANDS = -566.50330465
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16899600 eV
energy without entropy = -91.18519724 energy(sigma->0) = -91.17439641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1451183E-03 (-0.1624106E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0608592 magnetization
Broyden mixing:
rms(total) = 0.68230E-03 rms(broyden)= 0.68220E-03
rms(prec ) = 0.88906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0552
7.4761 3.9915 2.6246 2.3542 1.8002 1.1360 1.1360 1.1277 1.1277 1.0538
1.0538 0.9183 0.9183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3071.86650331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90775581
PAW double counting = 5871.73120562 -5810.27240925
entropy T*S EENTRO = 0.01620765
eigenvalues EBANDS = -566.51809406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16914112 eV
energy without entropy = -91.18534877 energy(sigma->0) = -91.17454367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.5916377E-04 (-0.1203553E-05)
number of electron 49.9999990 magnetization
augmentation part 2.0607276 magnetization
Broyden mixing:
rms(total) = 0.26017E-03 rms(broyden)= 0.25956E-03
rms(prec ) = 0.37217E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0338
7.6641 4.2166 2.5818 2.5818 1.5850 1.5850 1.1361 1.1361 1.1486 1.1486
0.9342 0.9342 0.9104 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3071.86874046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90818951
PAW double counting = 5871.78982681 -5810.33122700
entropy T*S EENTRO = 0.01621846
eigenvalues EBANDS = -566.51616402
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16920028 eV
energy without entropy = -91.18541875 energy(sigma->0) = -91.17460644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.4190756E-04 (-0.4514443E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0607515 magnetization
Broyden mixing:
rms(total) = 0.27345E-03 rms(broyden)= 0.27340E-03
rms(prec ) = 0.35642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0563
7.8332 4.6766 2.6213 2.6213 1.9277 1.9277 1.1046 1.1046 1.1225 1.1225
1.0499 1.0499 0.9440 0.9440 0.7942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3071.85498433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90749966
PAW double counting = 5871.82385835 -5810.36516843
entropy T*S EENTRO = 0.01621734
eigenvalues EBANDS = -566.52936120
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16924219 eV
energy without entropy = -91.18545953 energy(sigma->0) = -91.17464797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1709605E-04 (-0.2143225E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0607357 magnetization
Broyden mixing:
rms(total) = 0.14064E-03 rms(broyden)= 0.14062E-03
rms(prec ) = 0.17268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0467
7.9108 4.8535 2.8012 2.5743 1.9987 1.9987 1.1571 1.1571 1.1592 1.1592
1.1192 1.1192 0.9306 0.9306 0.9386 0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3071.86552570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90820073
PAW double counting = 5872.31132088 -5810.85273071
entropy T*S EENTRO = 0.01621441
eigenvalues EBANDS = -566.51943533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16925929 eV
energy without entropy = -91.18547370 energy(sigma->0) = -91.17466409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.5256958E-05 (-0.1793641E-06)
number of electron 49.9999990 magnetization
augmentation part 2.0607357 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1104.19754523
-Hartree energ DENC = -3071.87156156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90855969
PAW double counting = 5872.35399424 -5810.89548743
entropy T*S EENTRO = 0.01621236
eigenvalues EBANDS = -566.51367826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.16926454 eV
energy without entropy = -91.18547690 energy(sigma->0) = -91.17466866
--------------------------------------------------------------------------------------------------------
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 -79.7083 2 -79.6910 3 -79.6924 4 -79.7235 5 -93.1595
6 -93.1204 7 -93.1485 8 -93.1944 9 -39.6834 10 -39.6250
11 -39.7102 12 -39.6875 13 -39.6974 14 -39.7142 15 -40.4028
16 -39.6301 17 -39.6896 18 -40.4959
E-fermi : -5.7411 XC(G=0): -2.5805 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3208 2.00000
2 -23.7998 2.00000
3 -23.7716 2.00000
4 -23.2295 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.766 20.574 0.049 0.027 -0.004 -0.062 -0.035 0.004
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-0.022 0.027 0.013 -10.254 0.061 -0.017 12.668 -0.082
0.003 -0.004 -0.040 0.061 -10.352 0.053 -0.082 12.798
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0.027 -0.035 -0.017 12.668 -0.082 0.023 -15.568 0.110
-0.004 0.004 0.053 -0.082 12.798 -0.071 0.110 -15.743
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.135 0.073 -0.010 0.055 0.029 -0.004
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0.135 0.126 2.262 -0.028 0.077 0.278 -0.018 0.054
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-0.004 -0.002 0.054 -0.084 0.415 0.015 -0.023 0.078
------------------------ 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 129.97211 1236.42488 -262.20155 -57.08444 -79.80159 -731.08013
Hartree 832.36867 1683.30295 556.18626 -49.98604 -53.56885 -475.86166
E(xc) -204.59622 -204.00331 -204.85596 -0.02275 -0.15084 -0.66296
Local -1540.77890 -3479.07148 -882.02853 108.80133 128.73143 1182.15518
n-local 14.13118 14.75867 15.25638 0.26111 0.67384 0.77034
augment 7.67696 6.92980 7.88432 -0.09637 0.07310 0.75436
Kinetic 750.72668 732.51777 758.66038 -3.30647 4.10669 23.93529
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9664552 -1.6076465 -3.5656450 -1.4336189 0.0637715 0.0104261
in kB -4.7527872 -2.5757347 -5.7127955 -2.2969117 0.1021732 0.0167044
external PRESSURE = -4.3471058 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.344E+02 0.188E+03 0.652E+02 0.355E+02 -.203E+03 -.740E+02 -.113E+01 0.159E+02 0.885E+01 -.901E-05 -.517E-03 -.152E-03
-.139E+03 -.452E+02 0.155E+03 0.144E+03 0.469E+02 -.172E+03 -.541E+01 -.173E+01 0.173E+02 0.282E-04 0.153E-03 -.316E-03
0.760E+02 0.658E+02 -.198E+03 -.726E+02 -.724E+02 0.219E+03 -.338E+01 0.644E+01 -.207E+02 -.102E-03 0.164E-04 0.471E-04
0.997E+02 -.138E+03 0.225E+02 -.112E+03 0.144E+03 -.322E+02 0.130E+02 -.640E+01 0.962E+01 -.284E-03 0.368E-03 -.162E-03
0.115E+03 0.143E+03 -.116E+02 -.118E+03 -.146E+03 0.114E+02 0.258E+01 0.212E+01 0.216E+00 0.467E-03 -.197E-03 -.393E-03
-.167E+03 0.817E+02 0.363E+02 0.170E+03 -.825E+02 -.366E+02 -.347E+01 0.790E+00 0.332E+00 -.542E-03 -.102E-03 0.214E-04
0.104E+03 -.907E+02 -.135E+03 -.106E+03 0.923E+02 0.137E+03 0.182E+01 -.154E+01 -.233E+01 0.210E-03 0.494E-03 -.507E-03
-.722E+02 -.158E+03 0.583E+02 0.744E+02 0.161E+03 -.597E+02 -.232E+01 -.228E+01 0.130E+01 -.549E-03 -.301E-03 0.236E-03
0.104E+02 0.420E+02 -.278E+02 -.104E+02 -.446E+02 0.295E+02 0.487E-01 0.264E+01 -.179E+01 -.407E-06 -.572E-04 0.240E-05
0.453E+02 0.153E+02 0.272E+02 -.476E+02 -.153E+02 -.292E+02 0.243E+01 -.602E-01 0.196E+01 0.331E-07 -.134E-04 -.111E-04
-.298E+02 0.254E+02 0.404E+02 0.311E+02 -.269E+02 -.432E+02 -.116E+01 0.140E+01 0.272E+01 -.562E-05 -.338E-04 -.415E-04
-.453E+02 0.818E+01 -.294E+02 0.474E+02 -.818E+01 0.319E+02 -.206E+01 -.134E+00 -.240E+01 0.222E-04 -.357E-05 0.408E-04
0.513E+02 -.157E+02 -.108E+02 -.545E+02 0.163E+02 0.106E+02 0.315E+01 -.567E+00 0.178E+00 -.118E-04 0.142E-04 0.189E-04
-.722E+01 -.245E+02 -.486E+02 0.854E+01 0.258E+02 0.512E+02 -.129E+01 -.126E+01 -.263E+01 0.530E-05 0.418E-04 0.346E-04
0.706E+00 -.291E+02 0.224E+02 0.161E+01 0.325E+02 -.258E+02 -.238E+01 -.309E+01 0.328E+01 0.140E-05 -.175E-04 0.547E-04
0.721E+00 -.302E+02 0.450E+02 -.138E+01 0.316E+02 -.475E+02 0.567E+00 -.148E+01 0.275E+01 -.123E-04 0.226E-04 -.227E-04
-.366E+02 -.349E+02 -.187E+02 0.385E+02 0.365E+02 0.203E+02 -.193E+01 -.172E+01 -.172E+01 -.263E-04 0.268E-04 0.165E-04
0.259E+02 -.148E+02 -.595E+01 -.285E+02 0.119E+02 0.926E+01 0.249E+01 0.311E+01 -.327E+01 0.434E-04 -.243E-04 0.293E-04
-----------------------------------------------------------------------------------------------
-.155E+01 -.121E+02 -.136E+02 0.497E-13 -.639E-13 0.195E-13 0.157E+01 0.121E+02 0.136E+02 -.765E-03 -.130E-03 -.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69989 2.25348 4.90863 0.016997 0.030368 0.040946
5.68545 4.64908 4.06832 0.146831 -0.037661 0.000536
3.22678 3.52760 6.79116 0.029019 -0.135820 -0.049527
3.66335 5.79015 5.37347 0.209699 -0.028506 -0.086863
3.30757 2.22332 5.78145 -0.091952 0.011560 0.030690
6.04090 3.10047 4.47180 -0.108836 0.019896 0.006661
2.97563 5.15225 6.72353 0.013230 -0.014641 -0.032639
5.04127 6.08783 4.50151 -0.183289 0.082796 -0.008964
3.28804 0.99165 6.61879 0.041035 0.083324 -0.031739
2.14367 2.25709 4.84094 0.116792 -0.005977 0.034519
6.57516 2.46068 3.25502 0.131256 -0.123809 -0.068396
7.00478 3.15157 5.60327 0.043010 -0.128422 0.043257
1.51860 5.41856 6.64086 -0.059899 0.042198 -0.010815
3.58169 5.74160 7.94645 0.022941 0.015060 -0.003766
3.48493 8.33637 4.37481 -0.059685 0.308531 -0.064459
4.75736 6.79306 3.21525 -0.092963 -0.120754 0.214137
5.97635 6.90564 5.34155 -0.054887 -0.178802 -0.049675
3.12945 7.88478 4.85378 -0.119299 0.180660 0.036096
-----------------------------------------------------------------------------------
total drift: 0.014473 -0.004061 -0.002291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1692645447 eV
energy without entropy= -91.1854769016 energy(sigma->0) = -91.17466866
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.214
2 1.236 2.981 0.005 4.221
3 1.238 2.966 0.005 4.210
4 1.235 2.973 0.005 4.213
5 0.672 0.951 0.301 1.924
6 0.673 0.960 0.309 1.941
7 0.673 0.958 0.306 1.938
8 0.672 0.947 0.302 1.921
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.159 0.001 0.000 0.161
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 155.699
User time (sec): 154.884
System time (sec): 0.816
Elapsed time (sec): 155.911
Maximum memory used (kb): 889320.
Average memory used (kb): N/A
Minor page faults: 175007
Major page faults: 0
Voluntary context switches: 3429