./iterations/neb0_image04_iter120_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 02:04:38
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 0.466 0.237 0.490- 5 1.64 6 1.65
2 0.523 0.488 0.405- 6 1.64 8 1.65
3 0.318 0.355 0.680- 7 1.63 5 1.64
4 0.340 0.603 0.576- 18 0.98 7 1.66
5 0.327 0.228 0.576- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.585 0.341 0.441- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.278 0.512 0.701- 14 1.48 13 1.49 3 1.63 4 1.66
8 0.531 0.653 0.401- 15 1.49 16 1.50 17 1.50 2 1.65
9 0.331 0.103 0.655- 5 1.48
10 0.210 0.231 0.485- 5 1.49
11 0.645 0.281 0.319- 6 1.49
12 0.686 0.354 0.551- 6 1.50
13 0.130 0.529 0.697- 7 1.49
14 0.341 0.558 0.827- 7 1.48
15 0.407 0.736 0.396- 8 1.49
16 0.594 0.684 0.269- 8 1.50
17 0.612 0.703 0.518- 8 1.50
18 0.286 0.677 0.542- 4 0.98
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)
0.466337780 0.237157110 0.490069870
0.523047400 0.487942310 0.405383860
0.317995490 0.355095630 0.680407390
0.339567920 0.602743780 0.576472340
0.327495110 0.228295580 0.576397930
0.584929680 0.340898810 0.441176140
0.277666140 0.511955270 0.701257500
0.530997360 0.652866600 0.401300030
0.330888890 0.102700880 0.654980890
0.210216360 0.230978270 0.485049200
0.644532170 0.280511300 0.318567000
0.685547890 0.353601460 0.551469780
0.130194930 0.529300920 0.697142040
0.340969070 0.558464010 0.826540420
0.406923310 0.736001160 0.396156670
0.594143410 0.684411550 0.269324640
0.612246240 0.702665520 0.517505220
0.286386950 0.676927770 0.541857060
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)
0.46633778 0.23715711 0.49006987
0.52304740 0.48794231 0.40538386
0.31799549 0.35509563 0.68040739
0.33956792 0.60274378 0.57647234
0.32749511 0.22829558 0.57639793
0.58492968 0.34089881 0.44117614
0.27766614 0.51195527 0.70125750
0.53099736 0.65286660 0.40130003
0.33088889 0.10270088 0.65498089
0.21021636 0.23097827 0.48504920
0.64453217 0.28051130 0.31856700
0.68554789 0.35360146 0.55146978
0.13019493 0.52930092 0.69714204
0.34096907 0.55846401 0.82654042
0.40692331 0.73600116 0.39615667
0.59414341 0.68441155 0.26932464
0.61224624 0.70266552 0.51750522
0.28638695 0.67692777 0.54185706
position of ions in cartesian coordinates (Angst):
4.66337780 2.37157110 4.90069870
5.23047400 4.87942310 4.05383860
3.17995490 3.55095630 6.80407390
3.39567920 6.02743780 5.76472340
3.27495110 2.28295580 5.76397930
5.84929680 3.40898810 4.41176140
2.77666140 5.11955270 7.01257500
5.30997360 6.52866600 4.01300030
3.30888890 1.02700880 6.54980890
2.10216360 2.30978270 4.85049200
6.44532170 2.80511300 3.18567000
6.85547890 3.53601460 5.51469780
1.30194930 5.29300920 6.97142040
3.40969070 5.58464010 8.26540420
4.06923310 7.36001160 3.96156670
5.94143410 6.84411550 2.69324640
6.12246240 7.02665520 5.17505220
2.86386950 6.76927770 5.41857060
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1335
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3698674E+03 (-0.1431225E+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 = 1036.92942583
-Hartree energ DENC = -2830.21495697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16896431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00255777
eigenvalues EBANDS = -269.74342086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.86738808 eV
energy without entropy = 369.86483031 energy(sigma->0) = 369.86653549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3660456E+03 (-0.3542403E+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 = 1036.92942583
-Hartree energ DENC = -2830.21495697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16896431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00235674
eigenvalues EBANDS = -635.78877793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.82182997 eV
energy without entropy = 3.81947324 energy(sigma->0) = 3.82104439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9923827E+02 (-0.9892338E+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 = 1036.92942583
-Hartree energ DENC = -2830.21495697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16896431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02561211
eigenvalues EBANDS = -735.05030709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.41644381 eV
energy without entropy = -95.44205592 energy(sigma->0) = -95.42498118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4451840E+01 (-0.4441078E+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 = 1036.92942583
-Hartree energ DENC = -2830.21495697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16896431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03646275
eigenvalues EBANDS = -739.51299735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.86828343 eV
energy without entropy = -99.90474619 energy(sigma->0) = -99.88043768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8735060E-01 (-0.8730967E-01)
number of electron 49.9999958 magnetization
augmentation part 2.6694052 magnetization
Broyden mixing:
rms(total) = 0.22188E+01 rms(broyden)= 0.22178E+01
rms(prec ) = 0.27268E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -2830.21495697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.16896431
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03577012
eigenvalues EBANDS = -739.59965531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.95563403 eV
energy without entropy = -99.99140415 energy(sigma->0) = -99.96755741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8514158E+01 (-0.3000467E+01)
number of electron 49.9999965 magnetization
augmentation part 2.1149213 magnetization
Broyden mixing:
rms(total) = 0.11584E+01 rms(broyden)= 0.11580E+01
rms(prec ) = 0.12950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1807
1.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -2932.60314253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.81214235
PAW double counting = 3102.52371216 -3040.92527989
entropy T*S EENTRO = 0.02585885
eigenvalues EBANDS = -633.83934360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.44147563 eV
energy without entropy = -91.46733447 energy(sigma->0) = -91.45009524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8552033E+00 (-0.1741449E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0285826 magnetization
Broyden mixing:
rms(total) = 0.47861E+00 rms(broyden)= 0.47854E+00
rms(prec ) = 0.58743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
1.1288 1.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -2959.64674089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.92327670
PAW double counting = 4722.73598187 -4661.25876707
entropy T*S EENTRO = 0.02388740
eigenvalues EBANDS = -607.92848741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.58627238 eV
energy without entropy = -90.61015977 energy(sigma->0) = -90.59423484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3982433E+00 (-0.5554697E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0493890 magnetization
Broyden mixing:
rms(total) = 0.16284E+00 rms(broyden)= 0.16282E+00
rms(prec ) = 0.22807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.1884 1.1076 1.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -2975.48309491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.18348977
PAW double counting = 5445.16584852 -5383.69719455
entropy T*S EENTRO = 0.02113160
eigenvalues EBANDS = -592.94278657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18802912 eV
energy without entropy = -90.20916072 energy(sigma->0) = -90.19507299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9400093E-01 (-0.1311480E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0531134 magnetization
Broyden mixing:
rms(total) = 0.44188E-01 rms(broyden)= 0.44164E-01
rms(prec ) = 0.92343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5403
2.4067 1.1093 1.1093 1.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -2991.58816921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.17961739
PAW double counting = 5730.26477649 -5668.84684538
entropy T*S EENTRO = 0.01635603
eigenvalues EBANDS = -577.68434053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09402819 eV
energy without entropy = -90.11038422 energy(sigma->0) = -90.09948020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9639483E-02 (-0.6197837E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0410912 magnetization
Broyden mixing:
rms(total) = 0.36138E-01 rms(broyden)= 0.36120E-01
rms(prec ) = 0.61071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5553
2.2703 2.2703 0.9370 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3001.33335030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57656722
PAW double counting = 5764.08253340 -5702.67939537
entropy T*S EENTRO = 0.01338683
eigenvalues EBANDS = -568.30870751
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08438871 eV
energy without entropy = -90.09777554 energy(sigma->0) = -90.08885098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3961712E-02 (-0.1637248E-02)
number of electron 49.9999965 magnetization
augmentation part 2.0477801 magnetization
Broyden mixing:
rms(total) = 0.14721E-01 rms(broyden)= 0.14715E-01
rms(prec ) = 0.35124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5404
2.5575 2.1529 0.9668 1.1991 1.1829 1.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3001.70018286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46551975
PAW double counting = 5690.72252647 -5629.27293026
entropy T*S EENTRO = 0.01336521
eigenvalues EBANDS = -567.88122575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08835042 eV
energy without entropy = -90.10171563 energy(sigma->0) = -90.09280549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.1765215E-02 (-0.5825820E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0491020 magnetization
Broyden mixing:
rms(total) = 0.14904E-01 rms(broyden)= 0.14900E-01
rms(prec ) = 0.26310E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
2.6813 2.6813 0.9436 1.1924 1.1924 1.0787 1.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3004.69909822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56688513
PAW double counting = 5701.02093991 -5639.56523098
entropy T*S EENTRO = 0.01309911
eigenvalues EBANDS = -564.99128761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09011564 eV
energy without entropy = -90.10321475 energy(sigma->0) = -90.09448201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.2773507E-02 (-0.2368583E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0467602 magnetization
Broyden mixing:
rms(total) = 0.79235E-02 rms(broyden)= 0.79213E-02
rms(prec ) = 0.15903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7279
3.8522 2.5090 2.2387 0.9269 1.0895 1.0895 1.0587 1.0587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3005.98110038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57914944
PAW double counting = 5695.61862024 -5634.16151160
entropy T*S EENTRO = 0.01276020
eigenvalues EBANDS = -563.72538407
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09288914 eV
energy without entropy = -90.10564934 energy(sigma->0) = -90.09714254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4289848E-02 (-0.1631822E-03)
number of electron 49.9999965 magnetization
augmentation part 2.0455943 magnetization
Broyden mixing:
rms(total) = 0.69689E-02 rms(broyden)= 0.69665E-02
rms(prec ) = 0.10104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7114
4.3793 2.4227 2.4227 1.1815 1.1815 1.0606 0.8781 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3007.63045048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61966139
PAW double counting = 5710.09322755 -5648.63498577
entropy T*S EENTRO = 0.01263663
eigenvalues EBANDS = -562.12184533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09717899 eV
energy without entropy = -90.10981562 energy(sigma->0) = -90.10139120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2158523E-02 (-0.3241084E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0449863 magnetization
Broyden mixing:
rms(total) = 0.49077E-02 rms(broyden)= 0.49071E-02
rms(prec ) = 0.73313E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
5.7517 2.7182 2.1928 1.7099 1.0925 1.0925 1.1300 1.1300 0.9269 0.8037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3007.97620625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62458708
PAW double counting = 5707.03120377 -5645.57529350
entropy T*S EENTRO = 0.01266756
eigenvalues EBANDS = -561.78087320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09933751 eV
energy without entropy = -90.11200507 energy(sigma->0) = -90.10356003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1832736E-02 (-0.8044312E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0465285 magnetization
Broyden mixing:
rms(total) = 0.33379E-02 rms(broyden)= 0.33340E-02
rms(prec ) = 0.46397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8300
5.9785 2.8293 2.3386 1.8022 1.0823 1.0823 1.1383 1.1383 0.9357 0.9022
0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3007.84193254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60497711
PAW double counting = 5699.12669846 -5637.66779269
entropy T*S EENTRO = 0.01274065
eigenvalues EBANDS = -561.90043826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10117025 eV
energy without entropy = -90.11391090 energy(sigma->0) = -90.10541713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8261419E-03 (-0.1415794E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0466954 magnetization
Broyden mixing:
rms(total) = 0.18808E-02 rms(broyden)= 0.18805E-02
rms(prec ) = 0.25112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9212
6.4953 3.3295 2.4844 2.1835 1.1161 1.1161 1.4024 1.1510 1.1510 0.9000
0.9000 0.8247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3007.85025537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60343403
PAW double counting = 5701.51398122 -5640.05555648
entropy T*S EENTRO = 0.01270137
eigenvalues EBANDS = -561.89087818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10199639 eV
energy without entropy = -90.11469776 energy(sigma->0) = -90.10623018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.4855015E-03 (-0.1123940E-04)
number of electron 49.9999965 magnetization
augmentation part 2.0464999 magnetization
Broyden mixing:
rms(total) = 0.11282E-02 rms(broyden)= 0.11272E-02
rms(prec ) = 0.14676E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9562
7.0639 3.6926 2.5141 2.3912 1.7046 1.0937 1.0937 1.1197 1.1197 0.9273
0.9273 0.8912 0.8912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3007.84846085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60221434
PAW double counting = 5702.86038645 -5641.40242580
entropy T*S EENTRO = 0.01269013
eigenvalues EBANDS = -561.89146319
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10248189 eV
energy without entropy = -90.11517203 energy(sigma->0) = -90.10671194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1470107E-03 (-0.1606529E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0463084 magnetization
Broyden mixing:
rms(total) = 0.37334E-03 rms(broyden)= 0.37307E-03
rms(prec ) = 0.55426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9976
7.5164 4.1373 2.6071 2.2193 1.8594 1.1124 1.1124 1.4098 1.1393 1.1393
1.0000 1.0000 0.8567 0.8567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3007.86184355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60330066
PAW double counting = 5703.96959584 -5642.51200748
entropy T*S EENTRO = 0.01270031
eigenvalues EBANDS = -561.87895170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10262890 eV
energy without entropy = -90.11532922 energy(sigma->0) = -90.10686234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.7536542E-04 (-0.1515542E-05)
number of electron 49.9999965 magnetization
augmentation part 2.0462431 magnetization
Broyden mixing:
rms(total) = 0.34152E-03 rms(broyden)= 0.34115E-03
rms(prec ) = 0.44547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
7.5875 4.4641 2.5828 2.3054 2.1898 1.8005 1.1038 1.1038 1.1151 1.1151
0.9617 0.9617 0.8511 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3007.86021051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60343676
PAW double counting = 5704.05587222 -5642.59819285
entropy T*S EENTRO = 0.01270647
eigenvalues EBANDS = -561.88089340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10270427 eV
energy without entropy = -90.11541074 energy(sigma->0) = -90.10693976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.3521398E-04 (-0.4065526E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0462572 magnetization
Broyden mixing:
rms(total) = 0.24615E-03 rms(broyden)= 0.24612E-03
rms(prec ) = 0.31250E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0065
7.7730 4.7934 2.8100 2.5568 2.1443 1.5753 1.1185 1.1185 1.1777 1.1777
1.1186 1.1186 0.9601 0.9601 0.8506 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3007.84835455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60295403
PAW double counting = 5703.65274088 -5642.19485019
entropy T*S EENTRO = 0.01270490
eigenvalues EBANDS = -561.89251158
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10273948 eV
energy without entropy = -90.11544438 energy(sigma->0) = -90.10697445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9634377E-05 (-0.2399410E-06)
number of electron 49.9999965 magnetization
augmentation part 2.0462572 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1036.92942583
-Hartree energ DENC = -3007.84310159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60269886
PAW double counting = 5703.51023866 -5642.05226366
entropy T*S EENTRO = 0.01270098
eigenvalues EBANDS = -561.89759940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10274912 eV
energy without entropy = -90.11545009 energy(sigma->0) = -90.10698278
--------------------------------------------------------------------------------------------------------
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 -79.5839 2 -79.4481 3 -79.8030 4 -79.8681 5 -93.1148
6 -93.0035 7 -93.1449 8 -92.5634 9 -39.7021 10 -39.6669
11 -39.4829 12 -39.4917 13 -39.8104 14 -39.7451 15 -39.5438
16 -39.1324 17 -39.3820 18 -44.1151
E-fermi : -5.5901 XC(G=0): -2.6223 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4156 2.00000
2 -23.9878 2.00000
3 -23.6640 2.00000
4 -23.2464 2.00000
5 -14.0982 2.00000
6 -13.3214 2.00000
7 -12.6599 2.00000
8 -11.5243 2.00000
9 -10.4538 2.00000
10 -10.0821 2.00000
11 -9.4175 2.00000
12 -9.2828 2.00000
13 -8.9504 2.00000
14 -8.8807 2.00000
15 -8.3038 2.00000
16 -8.1194 2.00000
17 -7.9493 2.00000
18 -7.3473 2.00000
19 -7.2704 2.00000
20 -6.9405 2.00000
21 -6.7475 2.00000
22 -6.2751 2.00001
23 -6.1591 2.00043
24 -6.0838 2.00266
25 -5.7570 1.99672
26 -0.0677 0.00000
27 0.2747 0.00000
28 0.4334 0.00000
29 0.6495 0.00000
30 0.8436 0.00000
31 1.2368 0.00000
32 1.3304 0.00000
33 1.5062 0.00000
34 1.6138 0.00000
35 1.7312 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4161 2.00000
2 -23.9883 2.00000
3 -23.6644 2.00000
4 -23.2469 2.00000
5 -14.0984 2.00000
6 -13.3217 2.00000
7 -12.6602 2.00000
8 -11.5251 2.00000
9 -10.4525 2.00000
10 -10.0833 2.00000
11 -9.4193 2.00000
12 -9.2831 2.00000
13 -8.9505 2.00000
14 -8.8802 2.00000
15 -8.3042 2.00000
16 -8.1202 2.00000
17 -7.9501 2.00000
18 -7.3477 2.00000
19 -7.2709 2.00000
20 -6.9429 2.00000
21 -6.7484 2.00000
22 -6.2770 2.00001
23 -6.1592 2.00043
24 -6.0828 2.00272
25 -5.7599 2.00297
26 0.0959 0.00000
27 0.2946 0.00000
28 0.4484 0.00000
29 0.6415 0.00000
30 0.7527 0.00000
31 0.9708 0.00000
32 1.2990 0.00000
33 1.4105 0.00000
34 1.6041 0.00000
35 1.6844 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4160 2.00000
2 -23.9883 2.00000
3 -23.6644 2.00000
4 -23.2469 2.00000
5 -14.0978 2.00000
6 -13.3215 2.00000
7 -12.6624 2.00000
8 -11.5250 2.00000
9 -10.4483 2.00000
10 -10.0831 2.00000
11 -9.4178 2.00000
12 -9.2935 2.00000
13 -8.9473 2.00000
14 -8.8800 2.00000
15 -8.3041 2.00000
16 -8.1220 2.00000
17 -7.9512 2.00000
18 -7.3479 2.00000
19 -7.2678 2.00000
20 -6.9414 2.00000
21 -6.7444 2.00000
22 -6.2685 2.00002
23 -6.1628 2.00039
24 -6.0925 2.00220
25 -5.7542 1.99019
26 -0.0414 0.00000
27 0.3209 0.00000
28 0.3907 0.00000
29 0.6987 0.00000
30 0.9439 0.00000
31 1.0572 0.00000
32 1.1974 0.00000
33 1.5199 0.00000
34 1.5884 0.00000
35 1.7143 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4162 2.00000
2 -23.9882 2.00000
3 -23.6644 2.00000
4 -23.2469 2.00000
5 -14.0984 2.00000
6 -13.3215 2.00000
7 -12.6603 2.00000
8 -11.5251 2.00000
9 -10.4536 2.00000
10 -10.0827 2.00000
11 -9.4182 2.00000
12 -9.2830 2.00000
13 -8.9509 2.00000
14 -8.8817 2.00000
15 -8.3033 2.00000
16 -8.1209 2.00000
17 -7.9501 2.00000
18 -7.3476 2.00000
19 -7.2718 2.00000
20 -6.9414 2.00000
21 -6.7471 2.00000
22 -6.2761 2.00001
23 -6.1590 2.00043
24 -6.0852 2.00258
25 -5.7585 1.99995
26 0.0110 0.00000
27 0.2741 0.00000
28 0.4437 0.00000
29 0.6454 0.00000
30 0.7873 0.00000
31 1.1965 0.00000
32 1.2657 0.00000
33 1.4804 0.00000
34 1.5391 0.00000
35 1.7444 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4160 2.00000
2 -23.9884 2.00000
3 -23.6644 2.00000
4 -23.2468 2.00000
5 -14.0977 2.00000
6 -13.3215 2.00000
7 -12.6624 2.00000
8 -11.5251 2.00000
9 -10.4467 2.00000
10 -10.0838 2.00000
11 -9.4191 2.00000
12 -9.2933 2.00000
13 -8.9467 2.00000
14 -8.8791 2.00000
15 -8.3039 2.00000
16 -8.1222 2.00000
17 -7.9517 2.00000
18 -7.3476 2.00000
19 -7.2673 2.00000
20 -6.9433 2.00000
21 -6.7443 2.00000
22 -6.2701 2.00002
23 -6.1624 2.00040
24 -6.0902 2.00231
25 -5.7565 1.99539
26 0.0936 0.00000
27 0.3232 0.00000
28 0.4920 0.00000
29 0.6139 0.00000
30 0.8143 0.00000
31 1.0996 0.00000
32 1.1784 0.00000
33 1.3867 0.00000
34 1.4921 0.00000
35 1.6127 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4160 2.00000
2 -23.9883 2.00000
3 -23.6644 2.00000
4 -23.2468 2.00000
5 -14.0977 2.00000
6 -13.3215 2.00000
7 -12.6624 2.00000
8 -11.5249 2.00000
9 -10.4479 2.00000
10 -10.0830 2.00000
11 -9.4180 2.00000
12 -9.2930 2.00000
13 -8.9472 2.00000
14 -8.8807 2.00000
15 -8.3030 2.00000
16 -8.1230 2.00000
17 -7.9514 2.00000
18 -7.3474 2.00000
19 -7.2681 2.00000
20 -6.9418 2.00000
21 -6.7433 2.00000
22 -6.2691 2.00002
23 -6.1619 2.00040
24 -6.0931 2.00217
25 -5.7549 1.99180
26 -0.0090 0.00000
27 0.2814 0.00000
28 0.4979 0.00000
29 0.7149 0.00000
30 0.9121 0.00000
31 1.0756 0.00000
32 1.2668 0.00000
33 1.4407 0.00000
34 1.5139 0.00000
35 1.5458 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4161 2.00000
2 -23.9881 2.00000
3 -23.6644 2.00000
4 -23.2469 2.00000
5 -14.0985 2.00000
6 -13.3217 2.00000
7 -12.6604 2.00000
8 -11.5252 2.00000
9 -10.4520 2.00000
10 -10.0834 2.00000
11 -9.4194 2.00000
12 -9.2828 2.00000
13 -8.9506 2.00000
14 -8.8807 2.00000
15 -8.3032 2.00000
16 -8.1214 2.00000
17 -7.9503 2.00000
18 -7.3474 2.00000
19 -7.2715 2.00000
20 -6.9428 2.00000
21 -6.7471 2.00000
22 -6.2771 2.00001
23 -6.1580 2.00045
24 -6.0836 2.00268
25 -5.7606 2.00441
26 0.1168 0.00000
27 0.3140 0.00000
28 0.5030 0.00000
29 0.6506 0.00000
30 0.8168 0.00000
31 1.0008 0.00000
32 1.2364 0.00000
33 1.3970 0.00000
34 1.5466 0.00000
35 1.6069 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4156 2.00000
2 -23.9878 2.00000
3 -23.6640 2.00000
4 -23.2465 2.00000
5 -14.0976 2.00000
6 -13.3213 2.00000
7 -12.6622 2.00000
8 -11.5247 2.00000
9 -10.4460 2.00000
10 -10.0836 2.00000
11 -9.4190 2.00000
12 -9.2927 2.00000
13 -8.9465 2.00000
14 -8.8794 2.00000
15 -8.3025 2.00000
16 -8.1229 2.00000
17 -7.9514 2.00000
18 -7.3466 2.00000
19 -7.2671 2.00000
20 -6.9426 2.00000
21 -6.7428 2.00000
22 -6.2697 2.00002
23 -6.1609 2.00041
24 -6.0907 2.00229
25 -5.7565 1.99549
26 0.1062 0.00000
27 0.3013 0.00000
28 0.5378 0.00000
29 0.6393 0.00000
30 0.9237 0.00000
31 1.1595 0.00000
32 1.2482 0.00000
33 1.3583 0.00000
34 1.4173 0.00000
35 1.6575 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
13.662 -16.739 -0.044 -0.019 0.012 0.055 0.024 -0.015
-16.739 20.538 0.056 0.024 -0.015 -0.071 -0.030 0.019
-0.044 0.056 -10.238 0.019 -0.045 12.644 -0.026 0.061
-0.019 0.024 0.019 -10.231 0.061 -0.026 12.635 -0.082
0.012 -0.015 -0.045 0.061 -10.314 0.061 -0.082 12.745
0.055 -0.071 12.644 -0.026 0.061 -15.534 0.034 -0.082
0.024 -0.030 -0.026 12.635 -0.082 0.034 -15.522 0.110
-0.015 0.019 0.061 -0.082 12.745 -0.082 0.110 -15.671
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.153 0.066 -0.042 0.062 0.027 -0.017
0.572 0.140 0.143 0.061 -0.039 0.028 0.012 -0.007
0.153 0.143 2.286 -0.040 0.087 0.294 -0.027 0.062
0.066 0.061 -0.040 2.293 -0.120 -0.027 0.288 -0.083
-0.042 -0.039 0.087 -0.120 2.440 0.062 -0.084 0.398
0.062 0.028 0.294 -0.027 0.062 0.043 -0.008 0.018
0.027 0.012 -0.027 0.288 -0.084 -0.008 0.042 -0.023
-0.017 -0.007 0.062 -0.083 0.398 0.018 -0.023 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -28.51646 1205.42383 -139.98010 -39.16442 -129.23673 -677.82220
Hartree 735.70517 1591.68907 680.45304 -17.60493 -69.86668 -492.45978
E(xc) -204.37098 -203.54470 -204.50730 -0.06784 -0.24955 -0.45887
Local -1292.20993 -3342.35724 -1135.62997 48.35827 188.89002 1160.47569
n-local 15.01682 17.20182 15.87060 -1.34762 0.00365 1.49674
augment 7.74435 6.02236 8.13198 0.70447 0.58257 0.13329
Kinetic 757.09984 714.28610 766.21149 9.49478 9.81000 7.15101
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9981311 -3.7456858 -1.9172085 0.3727207 -0.0667307 -1.4841230
in kB -3.2013603 -6.0012529 -3.0717080 0.5971646 -0.1069144 -2.3778282
external PRESSURE = -4.0914404 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
-----------------------------------------------------------------------------------------------
-.529E+02 0.190E+03 0.646E+02 0.579E+02 -.209E+03 -.723E+02 -.488E+01 0.181E+02 0.761E+01 0.114E-03 -.659E-03 -.220E-03
-.509E+02 -.372E+02 0.134E+03 0.378E+02 0.345E+02 -.140E+03 0.131E+02 0.274E+01 0.634E+01 0.215E-03 0.280E-03 -.360E-04
0.603E+02 0.755E+02 -.176E+03 -.538E+02 -.823E+02 0.193E+03 -.654E+01 0.689E+01 -.161E+02 -.174E-03 -.441E-04 0.117E-03
0.337E+02 -.137E+03 -.637E+01 -.212E+01 0.125E+03 -.285E+01 -.319E+02 0.124E+02 0.942E+01 -.700E-04 0.535E-03 0.127E-03
0.112E+03 0.148E+03 -.488E+01 -.114E+03 -.150E+03 0.424E+01 0.221E+01 0.232E+01 0.556E+00 -.204E-04 -.201E-03 -.104E-03
-.169E+03 0.620E+02 0.437E+02 0.173E+03 -.625E+02 -.441E+02 -.374E+01 0.538E+00 0.352E+00 -.483E-04 -.118E-03 -.855E-04
0.103E+03 -.680E+02 -.144E+03 -.105E+03 0.703E+02 0.146E+03 0.198E+01 -.211E+01 -.196E+01 -.275E-03 0.616E-04 0.270E-03
-.540E+02 -.147E+03 0.582E+02 0.569E+02 0.152E+03 -.601E+02 -.246E+01 -.477E+01 0.175E+01 -.389E-04 0.184E-03 -.705E-04
0.842E+01 0.437E+02 -.253E+02 -.834E+01 -.465E+02 0.271E+02 -.896E-01 0.273E+01 -.170E+01 -.422E-04 -.924E-04 -.128E-04
0.452E+02 0.161E+02 0.273E+02 -.477E+02 -.161E+02 -.294E+02 0.250E+01 -.499E-01 0.195E+01 -.501E-04 -.323E-04 -.178E-04
-.309E+02 0.226E+02 0.400E+02 0.322E+02 -.238E+02 -.426E+02 -.125E+01 0.128E+01 0.261E+01 0.441E-04 -.609E-04 -.365E-04
-.464E+02 0.434E+01 -.272E+02 0.484E+02 -.407E+01 0.294E+02 -.208E+01 -.252E+00 -.228E+01 0.701E-04 -.448E-05 0.264E-06
0.510E+02 -.109E+02 -.130E+02 -.543E+02 0.112E+02 0.131E+02 0.314E+01 -.359E+00 0.110E+00 -.411E-04 0.195E-04 0.333E-04
-.823E+01 -.196E+02 -.488E+02 0.961E+01 0.206E+02 0.517E+02 -.142E+01 -.104E+01 -.273E+01 -.374E-04 0.542E-04 0.524E-04
0.201E+02 -.376E+02 0.214E+02 -.226E+02 0.392E+02 -.217E+02 0.240E+01 -.177E+01 0.157E+00 0.862E-05 0.819E-04 -.181E-10
-.212E+02 -.210E+02 0.387E+02 0.226E+02 0.217E+02 -.413E+02 -.123E+01 -.641E+00 0.271E+01 0.290E-05 0.546E-04 -.137E-04
-.334E+02 -.283E+02 -.221E+02 0.350E+02 0.293E+02 0.243E+02 -.161E+01 -.101E+01 -.236E+01 -.416E-04 0.500E-04 -.322E-04
0.616E+02 -.838E+02 0.310E+02 -.657E+02 0.898E+02 -.339E+02 0.425E+01 -.625E+01 0.306E+01 -.120E-03 0.218E-03 -.547E-04
-----------------------------------------------------------------------------------------------
0.276E+02 -.288E+02 -.944E+01 0.568E-13 0.000E+00 0.284E-13 -.276E+02 0.287E+02 0.946E+01 -.504E-03 0.327E-03 -.839E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66338 2.37157 4.90070 0.071950 0.102954 -0.099973
5.23047 4.87942 4.05384 -0.093766 -0.029832 -0.114050
3.17995 3.55096 6.80407 -0.002778 0.020895 0.121950
3.39568 6.02744 5.76472 -0.306594 0.162962 0.202406
3.27495 2.28296 5.76398 0.070138 -0.020674 -0.081795
5.84930 3.40899 4.41176 0.003388 -0.038945 -0.028286
2.77666 5.11955 7.01257 -0.045213 0.168245 -0.085346
5.30997 6.52867 4.01300 0.388498 0.192188 -0.071579
3.30889 1.02701 6.54981 -0.005123 -0.033483 0.075782
2.10216 2.30978 4.85049 -0.029409 0.010403 -0.068236
6.44532 2.80511 3.18567 -0.006864 0.049345 0.064887
6.85548 3.53601 5.51470 -0.075217 0.022139 -0.094209
1.30195 5.29301 6.97142 -0.140779 -0.028772 0.156830
3.40969 5.58464 8.26540 -0.042412 -0.071162 0.191227
4.06923 7.36001 3.96157 -0.079652 -0.200473 -0.171033
5.94143 6.84412 2.69325 0.222959 0.017974 0.086890
6.12246 7.02666 5.17505 -0.034814 -0.050753 -0.213920
2.86387 6.76928 5.41857 0.105689 -0.273010 0.128457
-----------------------------------------------------------------------------------
total drift: -0.000423 -0.009808 0.013778
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1027491175 eV
energy without entropy= -90.1154500927 energy(sigma->0) = -90.10698278
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.973 0.005 4.214
2 1.231 2.980 0.005 4.216
3 1.235 2.979 0.005 4.220
4 1.246 2.951 0.010 4.207
5 0.673 0.962 0.309 1.944
6 0.668 0.951 0.307 1.927
7 0.676 0.967 0.302 1.945
8 0.680 0.958 0.207 1.845
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.143
User time (sec): 158.844
System time (sec): 1.300
Elapsed time (sec): 160.448
Maximum memory used (kb): 894808.
Average memory used (kb): N/A
Minor page faults: 174022
Major page faults: 0
Voluntary context switches: 5164