./iterations/neb0_image09_iter34_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:03:05
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 0.472 0.214 0.494- 6 1.64 5 1.65
2 0.558 0.451 0.402- 8 1.64 6 1.65
3 0.329 0.355 0.674- 5 1.63 7 1.65
4 0.367 0.585 0.538- 7 1.64 8 1.66
5 0.336 0.217 0.587- 9 1.48 10 1.49 3 1.63 1 1.65
6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.296 0.517 0.669- 13 1.48 14 1.48 4 1.64 3 1.65
8 0.507 0.599 0.450- 16 1.48 17 1.50 2 1.64 4 1.66
9 0.342 0.105 0.683- 5 1.48
10 0.218 0.208 0.497- 5 1.49
11 0.658 0.230 0.326- 6 1.48
12 0.703 0.308 0.555- 6 1.49
13 0.149 0.536 0.660- 7 1.48
14 0.347 0.575 0.795- 7 1.48
15 0.323 0.880 0.412-
16 0.483 0.675 0.325- 8 1.48
17 0.610 0.666 0.536- 8 1.50
18 0.307 0.854 0.482-
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)
0.471943810 0.213789600 0.494442060
0.558424780 0.451232740 0.401874570
0.329202390 0.355401540 0.673960600
0.367406050 0.585352920 0.537912080
0.335802840 0.217096210 0.587114760
0.602603670 0.298652620 0.444826160
0.296206510 0.516741890 0.668693960
0.507454550 0.599038860 0.450150270
0.341803790 0.104564110 0.683186600
0.218066310 0.208234000 0.496687800
0.658429240 0.229845970 0.326075010
0.702606740 0.307916880 0.554752200
0.149387140 0.536111680 0.659691390
0.347450080 0.574594370 0.795458410
0.323348670 0.879723140 0.412120390
0.482632340 0.675043920 0.325393260
0.610449080 0.665638480 0.536304560
0.306868170 0.853539040 0.482413930
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)
0.47194381 0.21378960 0.49444206
0.55842478 0.45123274 0.40187457
0.32920239 0.35540154 0.67396060
0.36740605 0.58535292 0.53791208
0.33580284 0.21709621 0.58711476
0.60260367 0.29865262 0.44482616
0.29620651 0.51674189 0.66869396
0.50745455 0.59903886 0.45015027
0.34180379 0.10456411 0.68318660
0.21806631 0.20823400 0.49668780
0.65842924 0.22984597 0.32607501
0.70260674 0.30791688 0.55475220
0.14938714 0.53611168 0.65969139
0.34745008 0.57459437 0.79545841
0.32334867 0.87972314 0.41212039
0.48263234 0.67504392 0.32539326
0.61044908 0.66563848 0.53630456
0.30686817 0.85353904 0.48241393
position of ions in cartesian coordinates (Angst):
4.71943810 2.13789600 4.94442060
5.58424780 4.51232740 4.01874570
3.29202390 3.55401540 6.73960600
3.67406050 5.85352920 5.37912080
3.35802840 2.17096210 5.87114760
6.02603670 2.98652620 4.44826160
2.96206510 5.16741890 6.68693960
5.07454550 5.99038860 4.50150270
3.41803790 1.04564110 6.83186600
2.18066310 2.08234000 4.96687800
6.58429240 2.29845970 3.26075010
7.02606740 3.07916880 5.54752200
1.49387140 5.36111680 6.59691390
3.47450080 5.74594370 7.95458410
3.23348670 8.79723140 4.12120390
4.82632340 6.75043920 3.25393260
6.10449080 6.65638480 5.36304560
3.06868170 8.53539040 4.82413930
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3748526E+03 (-0.1428149E+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 = 1082.85512453
-Hartree energ DENC = -2873.98671757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09791629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01581142
eigenvalues EBANDS = -266.85437673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.85257593 eV
energy without entropy = 374.83676451 energy(sigma->0) = 374.84730546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3722355E+03 (-0.3597565E+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 = 1082.85512453
-Hartree energ DENC = -2873.98671757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09791629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00454963
eigenvalues EBANDS = -639.07864388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.61704700 eV
energy without entropy = 2.61249736 energy(sigma->0) = 2.61553045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9927622E+02 (-0.9894596E+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 = 1082.85512453
-Hartree energ DENC = -2873.98671757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09791629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01433980
eigenvalues EBANDS = -738.36465527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65917423 eV
energy without entropy = -96.67351402 energy(sigma->0) = -96.66395416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4547202E+01 (-0.4537876E+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 = 1082.85512453
-Hartree energ DENC = -2873.98671757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09791629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01847503
eigenvalues EBANDS = -742.91599231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20637604 eV
energy without entropy = -101.22485107 energy(sigma->0) = -101.21253438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9001844E-01 (-0.8997723E-01)
number of electron 49.9999935 magnetization
augmentation part 2.6996271 magnetization
Broyden mixing:
rms(total) = 0.22715E+01 rms(broyden)= 0.22706E+01
rms(prec ) = 0.27739E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -2873.98671757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09791629
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01816726
eigenvalues EBANDS = -743.00570298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29639448 eV
energy without entropy = -101.31456174 energy(sigma->0) = -101.30245023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8653437E+01 (-0.3084400E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1325054 magnetization
Broyden mixing:
rms(total) = 0.11937E+01 rms(broyden)= 0.11934E+01
rms(prec ) = 0.13257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1902
1.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -2976.00710041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92320736
PAW double counting = 3162.25962194 -3100.65438339
entropy T*S EENTRO = 0.01735563
eigenvalues EBANDS = -637.67193432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64295747 eV
energy without entropy = -92.66031310 energy(sigma->0) = -92.64874268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8665935E+00 (-0.1703776E+00)
number of electron 49.9999944 magnetization
augmentation part 2.0453307 magnetization
Broyden mixing:
rms(total) = 0.47956E+00 rms(broyden)= 0.47949E+00
rms(prec ) = 0.58341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.1141 1.4354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3002.54591378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.10523293
PAW double counting = 4893.48229385 -4832.00586306
entropy T*S EENTRO = 0.01547140
eigenvalues EBANDS = -612.31786106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77636400 eV
energy without entropy = -91.79183540 energy(sigma->0) = -91.78152114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3744439E+00 (-0.5426951E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0647795 magnetization
Broyden mixing:
rms(total) = 0.16419E+00 rms(broyden)= 0.16417E+00
rms(prec ) = 0.22367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.1950 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3018.17328391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39888047
PAW double counting = 5663.99355708 -5602.52796161
entropy T*S EENTRO = 0.01435785
eigenvalues EBANDS = -597.59774568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.40192006 eV
energy without entropy = -91.41627791 energy(sigma->0) = -91.40670601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8347828E-01 (-0.1309903E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0666566 magnetization
Broyden mixing:
rms(total) = 0.42393E-01 rms(broyden)= 0.42371E-01
rms(prec ) = 0.85956E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5689
2.4283 1.0947 1.0947 1.6578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3034.11479905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40741676
PAW double counting = 5968.48779273 -5907.07696342
entropy T*S EENTRO = 0.01435134
eigenvalues EBANDS = -582.52651587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31844178 eV
energy without entropy = -91.33279312 energy(sigma->0) = -91.32322556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8990955E-02 (-0.4265942E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0565698 magnetization
Broyden mixing:
rms(total) = 0.29585E-01 rms(broyden)= 0.29574E-01
rms(prec ) = 0.53230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6523
2.4893 2.4893 0.9562 1.1633 1.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3043.83719911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78638472
PAW double counting = 5981.45526411 -5920.05803321
entropy T*S EENTRO = 0.01463550
eigenvalues EBANDS = -573.16077856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30945082 eV
energy without entropy = -91.32408632 energy(sigma->0) = -91.31432932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4550873E-02 (-0.1218346E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0636329 magnetization
Broyden mixing:
rms(total) = 0.14530E-01 rms(broyden)= 0.14521E-01
rms(prec ) = 0.30083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6403
2.7584 2.0414 1.7697 0.9552 1.1585 1.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3045.35574319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70244935
PAW double counting = 5899.65709515 -5838.21250355
entropy T*S EENTRO = 0.01456907
eigenvalues EBANDS = -571.61014424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31400170 eV
energy without entropy = -91.32857077 energy(sigma->0) = -91.31885805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.2879938E-02 (-0.2582944E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0633198 magnetization
Broyden mixing:
rms(total) = 0.10009E-01 rms(broyden)= 0.10009E-01
rms(prec ) = 0.18929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7701
3.5776 2.5315 2.0093 1.1453 1.1453 0.9834 0.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3048.29929738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80286670
PAW double counting = 5919.04695323 -5857.60169313
entropy T*S EENTRO = 0.01454843
eigenvalues EBANDS = -568.77053522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31688164 eV
energy without entropy = -91.33143007 energy(sigma->0) = -91.32173111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3797754E-02 (-0.1370657E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0614937 magnetization
Broyden mixing:
rms(total) = 0.47597E-02 rms(broyden)= 0.47572E-02
rms(prec ) = 0.93703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7962
3.9457 2.4053 2.2653 0.9488 1.2315 1.2315 1.1707 1.1707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3049.95828485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81732049
PAW double counting = 5917.31218384 -5855.86573714
entropy T*S EENTRO = 0.01457220
eigenvalues EBANDS = -567.13100966
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32067939 eV
energy without entropy = -91.33525159 energy(sigma->0) = -91.32553679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3480797E-02 (-0.7240755E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0613531 magnetization
Broyden mixing:
rms(total) = 0.32675E-02 rms(broyden)= 0.32654E-02
rms(prec ) = 0.56942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
5.3784 2.6471 2.3376 1.4680 0.9155 1.0633 1.0633 1.0853 1.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3050.54125212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82187078
PAW double counting = 5922.70492036 -5861.25946402
entropy T*S EENTRO = 0.01458182
eigenvalues EBANDS = -566.55509273
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32416019 eV
energy without entropy = -91.33874200 energy(sigma->0) = -91.32902079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1290489E-02 (-0.1673069E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0608403 magnetization
Broyden mixing:
rms(total) = 0.31216E-02 rms(broyden)= 0.31210E-02
rms(prec ) = 0.46199E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8981
5.8503 2.6872 2.3837 1.7610 0.9517 0.9517 1.1088 1.1088 1.0890 1.0890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3050.77974606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82655778
PAW double counting = 5924.93220022 -5863.48865623
entropy T*S EENTRO = 0.01457943
eigenvalues EBANDS = -566.32066153
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32545067 eV
energy without entropy = -91.34003010 energy(sigma->0) = -91.33031048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1259139E-02 (-0.2470418E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0613033 magnetization
Broyden mixing:
rms(total) = 0.16146E-02 rms(broyden)= 0.16126E-02
rms(prec ) = 0.25538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0039
6.8916 3.1714 2.5164 1.9712 1.1593 1.1593 1.2350 0.9663 0.9663 1.0032
1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3050.73353614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81886897
PAW double counting = 5921.22195794 -5859.77728421
entropy T*S EENTRO = 0.01456937
eigenvalues EBANDS = -566.36156147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32670981 eV
energy without entropy = -91.34127918 energy(sigma->0) = -91.33156627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.5803775E-03 (-0.6433959E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0615860 magnetization
Broyden mixing:
rms(total) = 0.12930E-02 rms(broyden)= 0.12927E-02
rms(prec ) = 0.17399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9991
7.0189 3.3180 2.4527 2.3595 1.5848 1.1309 1.1309 0.9233 1.0074 1.0074
1.0277 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3050.65741673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81361711
PAW double counting = 5920.10563064 -5858.66033232
entropy T*S EENTRO = 0.01456433
eigenvalues EBANDS = -566.43362894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32729019 eV
energy without entropy = -91.34185452 energy(sigma->0) = -91.33214497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2788365E-03 (-0.5439289E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0616482 magnetization
Broyden mixing:
rms(total) = 0.10513E-02 rms(broyden)= 0.10507E-02
rms(prec ) = 0.13179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0284
7.2091 3.9497 2.4656 2.4656 1.6472 1.1984 1.1984 1.1784 1.1784 0.9339
0.9339 1.0055 1.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3050.61019712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81117493
PAW double counting = 5919.21940549 -5857.77354305
entropy T*S EENTRO = 0.01456631
eigenvalues EBANDS = -566.47925133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32756903 eV
energy without entropy = -91.34213534 energy(sigma->0) = -91.33242447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7957184E-04 (-0.1386518E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0614401 magnetization
Broyden mixing:
rms(total) = 0.49180E-03 rms(broyden)= 0.49152E-03
rms(prec ) = 0.64397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0254
7.5981 4.2902 2.7130 2.3034 1.9037 1.0222 1.0222 1.2028 1.2028 1.1316
1.1316 0.9732 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3050.63934372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81323005
PAW double counting = 5920.54217296 -5859.09682222
entropy T*S EENTRO = 0.01457036
eigenvalues EBANDS = -566.45173176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32764860 eV
energy without entropy = -91.34221896 energy(sigma->0) = -91.33250539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.2799304E-04 (-0.5020952E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0613480 magnetization
Broyden mixing:
rms(total) = 0.26555E-03 rms(broyden)= 0.26541E-03
rms(prec ) = 0.36069E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0496
7.7092 4.6437 2.6359 2.6359 1.9541 1.3965 1.3965 1.0440 1.0440 1.1679
1.1679 1.1301 0.9485 0.9352 0.9352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3050.64793798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81398707
PAW double counting = 5920.86029736 -5859.41503942
entropy T*S EENTRO = 0.01456914
eigenvalues EBANDS = -566.44382848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32767659 eV
energy without entropy = -91.34224573 energy(sigma->0) = -91.33253297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.2564146E-04 (-0.6973519E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0613864 magnetization
Broyden mixing:
rms(total) = 0.27917E-03 rms(broyden)= 0.27887E-03
rms(prec ) = 0.36128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0345
7.9114 4.8522 2.8905 2.6315 1.9737 1.8063 1.0633 1.0633 1.1833 1.1833
1.1168 1.1168 0.9546 0.9546 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3050.63353932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81329627
PAW double counting = 5920.34857763 -5858.90323146
entropy T*S EENTRO = 0.01456626
eigenvalues EBANDS = -566.45764734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32770223 eV
energy without entropy = -91.34226850 energy(sigma->0) = -91.33255765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4568687E-05 (-0.1401682E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0613864 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1082.85512453
-Hartree energ DENC = -3050.63801403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81349559
PAW double counting = 5920.45914580 -5859.01382761
entropy T*S EENTRO = 0.01456698
eigenvalues EBANDS = -566.45334926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32770680 eV
energy without entropy = -91.34227378 energy(sigma->0) = -91.33256246
--------------------------------------------------------------------------------------------------------
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 -79.6631 2 -79.7082 3 -79.7275 4 -79.7499 5 -93.1076
6 -93.1049 7 -93.1518 8 -93.1851 9 -39.6823 10 -39.6679
11 -39.6923 12 -39.6306 13 -39.6980 14 -39.6801 15 -40.2978
16 -39.7177 17 -39.6634 18 -40.3075
E-fermi : -5.7301 XC(G=0): -2.5968 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3344 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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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.676 -16.756 -0.042 -0.020 0.001 0.053 0.025 -0.001
-16.756 20.561 0.054 0.026 -0.001 -0.068 -0.032 0.001
-0.042 0.054 -10.242 0.013 -0.037 12.651 -0.018 0.049
-0.020 0.026 0.013 -10.250 0.065 -0.018 12.661 -0.087
0.001 -0.001 -0.037 0.065 -10.337 0.049 -0.087 12.778
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0.025 -0.032 -0.018 12.661 -0.087 0.024 -15.558 0.117
-0.001 0.001 0.049 -0.087 12.778 -0.066 0.117 -15.715
total augmentation occupancy for first ion, spin component: 1
3.017 0.576 0.150 0.067 -0.001 0.060 0.027 -0.001
0.576 0.141 0.137 0.065 -0.003 0.028 0.013 -0.001
0.150 0.137 2.269 -0.029 0.074 0.279 -0.018 0.050
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-0.001 -0.001 0.050 -0.089 0.410 0.014 -0.025 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 76.83404 1260.44390 -254.42496 -79.48520 -60.39911 -729.87751
Hartree 788.21733 1706.56965 555.85300 -59.12001 -41.53052 -473.02611
E(xc) -204.62001 -204.04575 -204.71492 -0.05709 -0.10234 -0.62969
Local -1445.82526 -3526.95088 -886.83775 137.47229 98.49015 1178.71352
n-local 15.08114 14.62626 15.33668 0.18938 0.47580 0.44078
augment 7.63987 6.98537 7.87982 0.02748 0.03412 0.78317
Kinetic 752.06327 733.04580 755.92230 0.66164 3.16537 23.94295
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0765627 -1.7925857 -3.4527752 -0.3115149 0.1334690 0.3471112
in kB -4.9291990 -2.8720401 -5.5319581 -0.4991021 0.2138410 0.5561338
external PRESSURE = -4.4443991 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
-----------------------------------------------------------------------------------------------
-.341E+02 0.190E+03 0.582E+02 0.344E+02 -.208E+03 -.664E+02 -.442E+00 0.172E+02 0.831E+01 0.115E-03 0.247E-03 0.237E-03
-.117E+03 -.395E+02 0.167E+03 0.118E+03 0.398E+02 -.186E+03 -.114E+01 -.470E+00 0.184E+02 0.245E-03 0.258E-03 -.611E-03
0.710E+02 0.515E+02 -.190E+03 -.659E+02 -.552E+02 0.209E+03 -.513E+01 0.400E+01 -.184E+02 -.103E-03 0.248E-04 0.716E-03
0.959E+02 -.159E+03 0.230E+02 -.108E+03 0.170E+03 -.324E+02 0.127E+02 -.105E+02 0.919E+01 -.187E-03 0.272E-03 0.439E-04
0.113E+03 0.143E+03 -.257E+02 -.116E+03 -.145E+03 0.260E+02 0.265E+01 0.182E+01 -.546E+00 -.102E-02 0.416E-03 0.106E-02
-.171E+03 0.764E+02 0.421E+02 0.174E+03 -.776E+02 -.418E+02 -.308E+01 0.133E+01 -.333E+00 0.832E-03 0.112E-02 -.511E-03
0.111E+03 -.893E+02 -.129E+03 -.113E+03 0.907E+02 0.132E+03 0.196E+01 -.162E+01 -.247E+01 0.155E-03 -.343E-03 0.317E-04
-.796E+02 -.154E+03 0.562E+02 0.819E+02 0.157E+03 -.574E+02 -.250E+01 -.247E+01 0.134E+01 0.336E-05 -.397E-03 -.119E-03
0.771E+01 0.403E+02 -.333E+02 -.758E+01 -.428E+02 0.354E+02 -.140E+00 0.245E+01 -.210E+01 -.698E-04 -.471E-04 0.839E-04
0.460E+02 0.172E+02 0.246E+02 -.486E+02 -.175E+02 -.266E+02 0.251E+01 0.198E+00 0.194E+01 -.994E-04 0.163E-05 0.352E-04
-.301E+02 0.256E+02 0.392E+02 0.313E+02 -.271E+02 -.419E+02 -.122E+01 0.151E+01 0.259E+01 0.736E-04 0.161E-04 -.913E-04
-.462E+02 0.680E+01 -.279E+02 0.484E+02 -.663E+01 0.303E+02 -.212E+01 -.195E+00 -.232E+01 0.852E-04 0.607E-04 0.367E-04
0.515E+02 -.139E+02 -.967E+01 -.547E+02 0.144E+02 0.938E+01 0.317E+01 -.411E+00 0.167E+00 -.143E-04 -.151E-04 0.504E-04
-.422E+01 -.244E+02 -.487E+02 0.541E+01 0.257E+02 0.515E+02 -.108E+01 -.123E+01 -.275E+01 0.101E-05 0.644E-05 0.363E-04
0.535E+01 -.121E+02 0.286E+02 -.445E+01 0.136E+02 -.325E+02 -.102E+01 -.163E+01 0.442E+01 0.280E-04 -.148E-04 0.266E-04
-.573E+00 -.318E+02 0.434E+02 -.641E-01 0.335E+02 -.461E+02 0.517E+00 -.164E+01 0.275E+01 0.233E-04 0.969E-05 -.401E-04
-.394E+02 -.319E+02 -.194E+02 0.414E+02 0.332E+02 0.211E+02 -.213E+01 -.139E+01 -.178E+01 -.969E-05 0.510E-06 0.426E-05
0.158E+02 -.405E+01 -.127E+02 -.168E+02 0.259E+01 0.166E+02 0.105E+01 0.167E+01 -.440E+01 0.349E-04 -.362E-05 0.170E-04
-----------------------------------------------------------------------------------------------
-.461E+01 -.857E+01 -.140E+02 0.107E-12 0.364E-13 -.355E-14 0.459E+01 0.854E+01 0.140E+02 0.952E-04 0.162E-02 0.100E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71944 2.13790 4.94442 -0.188462 -0.145858 0.108214
5.58425 4.51233 4.01875 0.156816 -0.166316 -0.029980
3.29202 3.55402 6.73961 -0.039467 0.280961 0.154434
3.67406 5.85353 5.37912 0.246246 0.136520 -0.215718
3.35803 2.17096 5.87115 0.150576 -0.188606 -0.186974
6.02604 2.98653 4.44826 0.071251 0.117194 -0.029841
2.96207 5.16742 6.68694 -0.052685 -0.181406 0.149358
5.07455 5.99039 4.50150 -0.161546 0.077019 0.205452
3.41804 1.04564 6.83187 -0.010640 -0.075130 0.030192
2.18066 2.08234 4.96688 -0.035678 -0.019510 -0.019845
6.58429 2.29846 3.26075 0.003796 0.018299 -0.056483
7.02607 3.07917 5.54752 0.017834 -0.024967 0.048406
1.49387 5.36112 6.59691 -0.053154 0.047371 -0.128330
3.47450 5.74594 7.95458 0.112057 0.066184 -0.012403
3.23349 8.79723 4.12120 -0.125817 -0.133355 0.500361
4.82632 6.75044 3.25393 -0.119228 0.075303 0.061560
6.10449 6.65638 5.36305 -0.071955 -0.097439 -0.073646
3.06868 8.53539 4.82414 0.100054 0.213735 -0.504757
-----------------------------------------------------------------------------------
total drift: -0.015042 -0.024416 -0.009755
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3277068026 eV
energy without entropy= -91.3422737824 energy(sigma->0) = -91.33256246
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.977 0.005 4.217
2 1.236 2.977 0.005 4.217
3 1.237 2.976 0.005 4.218
4 1.236 2.970 0.005 4.210
5 0.674 0.961 0.309 1.944
6 0.672 0.961 0.309 1.942
7 0.673 0.959 0.307 1.939
8 0.672 0.951 0.302 1.925
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.154 0.001 0.000 0.155
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.151
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.234
User time (sec): 158.362
System time (sec): 0.872
Elapsed time (sec): 159.374
Maximum memory used (kb): 892992.
Average memory used (kb): N/A
Minor page faults: 154352
Major page faults: 0
Voluntary context switches: 2606