./iterations/neb0_image09_iter13_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 21:04:02
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 0.215 0.496- 5 1.64 6 1.65
2 0.562 0.451 0.399- 6 1.64 8 1.65
3 0.327 0.357 0.676- 7 1.64 5 1.66
4 0.366 0.588 0.540- 7 1.63 8 1.69
5 0.336 0.216 0.588- 9 1.48 10 1.49 1 1.64 3 1.66
6 0.604 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.295 0.517 0.669- 14 1.51 13 1.51 4 1.63 3 1.64
8 0.506 0.598 0.447- 17 1.48 16 1.49 2 1.65 4 1.69
9 0.343 0.105 0.686- 5 1.48
10 0.218 0.206 0.498- 5 1.49
11 0.658 0.226 0.326- 6 1.49
12 0.704 0.306 0.555- 6 1.49
13 0.144 0.532 0.663- 7 1.51
14 0.346 0.572 0.800- 7 1.51
15 0.322 0.887 0.411-
16 0.494 0.675 0.320- 8 1.49
17 0.608 0.665 0.532- 8 1.48
18 0.305 0.857 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)
0.471644000 0.215307310 0.495760150
0.561791260 0.450636350 0.398782690
0.326997110 0.356597680 0.675734360
0.365917110 0.587921210 0.540443570
0.336206370 0.216398110 0.587764360
0.604014290 0.298525020 0.444039920
0.294791840 0.517370970 0.669321410
0.506395990 0.598232250 0.446607540
0.343093740 0.105452750 0.685602560
0.217998310 0.206419110 0.497785830
0.658404720 0.226254000 0.326073440
0.703621640 0.305802550 0.555196760
0.144392760 0.531664090 0.662882720
0.345897900 0.571903890 0.800461970
0.322307590 0.887188970 0.410509580
0.494058600 0.675068400 0.319787660
0.607866620 0.664725810 0.531875230
0.304686290 0.857049490 0.482428230
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)
0.47164400 0.21530731 0.49576015
0.56179126 0.45063635 0.39878269
0.32699711 0.35659768 0.67573436
0.36591711 0.58792121 0.54044357
0.33620637 0.21639811 0.58776436
0.60401429 0.29852502 0.44403992
0.29479184 0.51737097 0.66932141
0.50639599 0.59823225 0.44660754
0.34309374 0.10545275 0.68560256
0.21799831 0.20641911 0.49778583
0.65840472 0.22625400 0.32607344
0.70362164 0.30580255 0.55519676
0.14439276 0.53166409 0.66288272
0.34589790 0.57190389 0.80046197
0.32230759 0.88718897 0.41050958
0.49405860 0.67506840 0.31978766
0.60786662 0.66472581 0.53187523
0.30468629 0.85704949 0.48242823
position of ions in cartesian coordinates (Angst):
4.71644000 2.15307310 4.95760150
5.61791260 4.50636350 3.98782690
3.26997110 3.56597680 6.75734360
3.65917110 5.87921210 5.40443570
3.36206370 2.16398110 5.87764360
6.04014290 2.98525020 4.44039920
2.94791840 5.17370970 6.69321410
5.06395990 5.98232250 4.46607540
3.43093740 1.05452750 6.85602560
2.17998310 2.06419110 4.97785830
6.58404720 2.26254000 3.26073440
7.03621640 3.05802550 5.55196760
1.44392760 5.31664090 6.62882720
3.45897900 5.71903890 8.00461970
3.22307590 8.87188970 4.10509580
4.94058600 6.75068400 3.19787660
6.07866620 6.64725810 5.31875230
3.04686290 8.57049490 4.82428230
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1338
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) : 0.3720361E+03 (-0.1426595E+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 = 1052.61579212
-Hartree energ DENC = -2847.45448753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89872731
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01849370
eigenvalues EBANDS = -265.76725114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.03609246 eV
energy without entropy = 372.01759876 energy(sigma->0) = 372.02992789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3697531E+03 (-0.3572523E+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 = 1052.61579212
-Hartree energ DENC = -2847.45448753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89872731
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00449037
eigenvalues EBANDS = -635.50638380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.28295647 eV
energy without entropy = 2.27846610 energy(sigma->0) = 2.28145968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9864024E+02 (-0.9831052E+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 = 1052.61579212
-Hartree energ DENC = -2847.45448753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89872731
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01391558
eigenvalues EBANDS = -734.15605323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.35728775 eV
energy without entropy = -96.37120333 energy(sigma->0) = -96.36192628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4560729E+01 (-0.4549895E+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 = 1052.61579212
-Hartree energ DENC = -2847.45448753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89872731
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01668140
eigenvalues EBANDS = -738.71954808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.91801679 eV
energy without entropy = -100.93469819 energy(sigma->0) = -100.92357725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9110627E-01 (-0.9105623E-01)
number of electron 49.9999955 magnetization
augmentation part 2.6936963 magnetization
Broyden mixing:
rms(total) = 0.22430E+01 rms(broyden)= 0.22421E+01
rms(prec ) = 0.27460E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -2847.45448753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89872731
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01645241
eigenvalues EBANDS = -738.81042537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.00912306 eV
energy without entropy = -101.02557547 energy(sigma->0) = -101.01460720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8551884E+01 (-0.3086146E+01)
number of electron 49.9999958 magnetization
augmentation part 2.1224561 magnetization
Broyden mixing:
rms(total) = 0.11680E+01 rms(broyden)= 0.11676E+01
rms(prec ) = 0.12986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
1.1811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -2948.55223679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67880251
PAW double counting = 3126.80190510 -3065.16970549
entropy T*S EENTRO = 0.01733499
eigenvalues EBANDS = -634.48428317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.45723953 eV
energy without entropy = -92.47457452 energy(sigma->0) = -92.46301786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8214509E+00 (-0.1646830E+00)
number of electron 49.9999958 magnetization
augmentation part 2.0377357 magnetization
Broyden mixing:
rms(total) = 0.47735E+00 rms(broyden)= 0.47729E+00
rms(prec ) = 0.58096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1211 1.4306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -2973.93901927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77875644
PAW double counting = 4775.93183567 -4714.40952590
entropy T*S EENTRO = 0.01587971
eigenvalues EBANDS = -610.26465864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.63578866 eV
energy without entropy = -91.65166837 energy(sigma->0) = -91.64108190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3703480E+00 (-0.5529448E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0579987 magnetization
Broyden mixing:
rms(total) = 0.16071E+00 rms(broyden)= 0.16069E+00
rms(prec ) = 0.21959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1809 1.1088 1.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -2989.25003476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06428707
PAW double counting = 5526.22535301 -5464.70778691
entropy T*S EENTRO = 0.01458924
eigenvalues EBANDS = -595.86279164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26544067 eV
energy without entropy = -91.28002991 energy(sigma->0) = -91.27030375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7993795E-01 (-0.1256982E-01)
number of electron 49.9999959 magnetization
augmentation part 2.0592065 magnetization
Broyden mixing:
rms(total) = 0.41764E-01 rms(broyden)= 0.41743E-01
rms(prec ) = 0.84679E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
2.4141 1.0934 1.0934 1.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3004.77930739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05186622
PAW double counting = 5811.98905425 -5750.52576276
entropy T*S EENTRO = 0.01444643
eigenvalues EBANDS = -581.18674278
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18550271 eV
energy without entropy = -91.19994914 energy(sigma->0) = -91.19031819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8738999E-02 (-0.3720016E-02)
number of electron 49.9999959 magnetization
augmentation part 2.0501001 magnetization
Broyden mixing:
rms(total) = 0.28504E-01 rms(broyden)= 0.28494E-01
rms(prec ) = 0.52903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6498
2.4834 2.4834 0.9598 1.1612 1.1612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3013.73602601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41288349
PAW double counting = 5835.44253900 -5773.99238536
entropy T*S EENTRO = 0.01475059
eigenvalues EBANDS = -572.56946874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.17676372 eV
energy without entropy = -91.19151430 energy(sigma->0) = -91.18168058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4756683E-02 (-0.1190514E-02)
number of electron 49.9999960 magnetization
augmentation part 2.0572737 magnetization
Broyden mixing:
rms(total) = 0.15746E-01 rms(broyden)= 0.15737E-01
rms(prec ) = 0.30669E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
2.5856 2.3236 0.9610 1.2480 1.1508 1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3015.77958986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34915876
PAW double counting = 5754.79383678 -5693.29904133
entropy T*S EENTRO = 0.01487906
eigenvalues EBANDS = -570.51170713
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18152040 eV
energy without entropy = -91.19639946 energy(sigma->0) = -91.18648008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1950900E-02 (-0.1974226E-03)
number of electron 49.9999960 magnetization
augmentation part 2.0555283 magnetization
Broyden mixing:
rms(total) = 0.95657E-02 rms(broyden)= 0.95648E-02
rms(prec ) = 0.20359E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7381
3.3855 2.4936 1.9661 1.1476 1.1476 0.9345 1.0914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3018.11388733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43905963
PAW double counting = 5774.66457548 -5713.17309681
entropy T*S EENTRO = 0.01476921
eigenvalues EBANDS = -568.26583479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18347130 eV
energy without entropy = -91.19824050 energy(sigma->0) = -91.18839437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.4524561E-02 (-0.2932283E-03)
number of electron 49.9999959 magnetization
augmentation part 2.0534699 magnetization
Broyden mixing:
rms(total) = 0.67594E-02 rms(broyden)= 0.67538E-02
rms(prec ) = 0.11262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6594
3.5942 2.4183 2.1393 1.1210 1.1210 0.9418 0.9697 0.9697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3020.36318512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47267834
PAW double counting = 5775.39337195 -5713.89629920
entropy T*S EENTRO = 0.01461320
eigenvalues EBANDS = -566.06011835
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18799586 eV
energy without entropy = -91.20260906 energy(sigma->0) = -91.19286693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1323224E-02 (-0.4015943E-04)
number of electron 49.9999959 magnetization
augmentation part 2.0543727 magnetization
Broyden mixing:
rms(total) = 0.38320E-02 rms(broyden)= 0.38313E-02
rms(prec ) = 0.75510E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
4.5294 2.5824 2.2586 0.9798 0.9798 1.1496 1.1496 1.1934 1.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3020.52715791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46850716
PAW double counting = 5773.30403870 -5711.80559502
entropy T*S EENTRO = 0.01470333
eigenvalues EBANDS = -565.89475867
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18931908 eV
energy without entropy = -91.20402241 energy(sigma->0) = -91.19422019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.2967205E-02 (-0.8645951E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0542836 magnetization
Broyden mixing:
rms(total) = 0.40764E-02 rms(broyden)= 0.40730E-02
rms(prec ) = 0.59300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8215
5.5353 2.6840 2.2911 1.5562 0.9664 0.9664 1.0968 1.0968 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3020.94680701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46863880
PAW double counting = 5775.33798459 -5713.84155042
entropy T*S EENTRO = 0.01478986
eigenvalues EBANDS = -565.47628543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19228629 eV
energy without entropy = -91.20707615 energy(sigma->0) = -91.19721624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.7904486E-03 (-0.1345181E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0540076 magnetization
Broyden mixing:
rms(total) = 0.20922E-02 rms(broyden)= 0.20918E-02
rms(prec ) = 0.33453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8664
6.1750 2.8078 2.4409 1.7250 0.9260 1.0604 1.0604 1.1116 1.1116 1.0559
1.0559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3021.05184884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46926033
PAW double counting = 5775.27685774 -5713.78100403
entropy T*S EENTRO = 0.01473348
eigenvalues EBANDS = -565.37201873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19307674 eV
energy without entropy = -91.20781022 energy(sigma->0) = -91.19798790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.9284555E-03 (-0.1895159E-04)
number of electron 49.9999960 magnetization
augmentation part 2.0541479 magnetization
Broyden mixing:
rms(total) = 0.12308E-02 rms(broyden)= 0.12285E-02
rms(prec ) = 0.18921E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9615
7.0880 3.2378 2.4900 2.2129 1.0322 1.0322 1.0988 1.0988 1.2180 1.0615
1.0615 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3021.05521654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46663887
PAW double counting = 5775.12036409 -5713.62429087
entropy T*S EENTRO = 0.01469005
eigenvalues EBANDS = -565.36713411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19400519 eV
energy without entropy = -91.20869525 energy(sigma->0) = -91.19890188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4345015E-03 (-0.4331376E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0542417 magnetization
Broyden mixing:
rms(total) = 0.13083E-02 rms(broyden)= 0.13082E-02
rms(prec ) = 0.16858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9825
7.2462 3.7545 2.5619 2.3114 1.5827 1.0365 1.0365 1.0893 1.0893 1.1064
1.1064 0.9259 0.9259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3020.98673708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46214186
PAW double counting = 5773.87595519 -5712.37945679
entropy T*S EENTRO = 0.01469096
eigenvalues EBANDS = -565.43197716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19443969 eV
energy without entropy = -91.20913065 energy(sigma->0) = -91.19933668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1454250E-03 (-0.1586509E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0542569 magnetization
Broyden mixing:
rms(total) = 0.62154E-03 rms(broyden)= 0.62133E-03
rms(prec ) = 0.80839E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0149
7.5750 4.2567 2.6876 2.3594 1.8177 1.0914 1.0914 0.9355 1.0087 1.0087
1.1112 1.1112 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3020.97483716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46170788
PAW double counting = 5774.10031535 -5712.60366771
entropy T*S EENTRO = 0.01470550
eigenvalues EBANDS = -565.44375230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19458512 eV
energy without entropy = -91.20929062 energy(sigma->0) = -91.19948695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5851842E-04 (-0.1618331E-05)
number of electron 49.9999960 magnetization
augmentation part 2.0541634 magnetization
Broyden mixing:
rms(total) = 0.27884E-03 rms(broyden)= 0.27814E-03
rms(prec ) = 0.36120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9939
7.6791 4.4331 2.7392 2.4532 1.8311 1.0843 1.0843 1.1435 1.1435 1.1427
1.1427 1.2414 0.9633 0.9633 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3020.98123062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46259941
PAW double counting = 5774.66064672 -5713.16427680
entropy T*S EENTRO = 0.01471628
eigenvalues EBANDS = -565.43804194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19464364 eV
energy without entropy = -91.20935992 energy(sigma->0) = -91.19954906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.2153244E-04 (-0.4013462E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0541629 magnetization
Broyden mixing:
rms(total) = 0.28629E-03 rms(broyden)= 0.28623E-03
rms(prec ) = 0.35697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0187
7.8356 4.7225 2.7238 2.7238 2.0761 1.7365 1.1071 1.1071 1.1246 1.1246
1.1079 1.1079 0.9944 0.9944 0.9220 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3020.98200492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46263869
PAW double counting = 5774.67393187 -5713.17757752
entropy T*S EENTRO = 0.01471661
eigenvalues EBANDS = -565.43731322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19466517 eV
energy without entropy = -91.20938178 energy(sigma->0) = -91.19957071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.9390953E-05 (-0.1498276E-06)
number of electron 49.9999960 magnetization
augmentation part 2.0541629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1052.61579212
-Hartree energ DENC = -3020.98441676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46274928
PAW double counting = 5774.60947183 -5713.11312668
entropy T*S EENTRO = 0.01471598
eigenvalues EBANDS = -565.43501154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.19467456 eV
energy without entropy = -91.20939054 energy(sigma->0) = -91.19957989
--------------------------------------------------------------------------------------------------------
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 -79.6776 2 -79.8040 3 -79.5988 4 -79.8202 5 -93.1153
6 -93.1782 7 -93.1225 8 -93.3555 9 -39.6913 10 -39.6706
11 -39.7193 12 -39.6405 13 -39.5067 14 -39.4912 15 -40.1781
16 -39.8592 17 -39.6730 18 -40.1895
E-fermi : -5.6898 XC(G=0): -2.6106 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2907 2.00000
2 -23.7998 2.00000
3 -23.7507 2.00000
4 -23.2196 2.00000
5 -14.2688 2.00000
6 -13.0633 2.00000
7 -13.0063 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.760 -0.040 -0.020 0.003 0.050 0.025 -0.003
-16.760 20.565 0.050 0.026 -0.003 -0.064 -0.033 0.004
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-0.020 0.026 0.014 -10.253 0.067 -0.018 12.666 -0.089
0.003 -0.003 -0.036 0.067 -10.340 0.049 -0.089 12.782
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0.025 -0.033 -0.018 12.666 -0.089 0.025 -15.565 0.120
-0.003 0.004 0.049 -0.089 12.782 -0.065 0.120 -15.721
total augmentation occupancy for first ion, spin component: 1
3.016 0.576 0.139 0.070 -0.012 0.056 0.028 -0.005
0.576 0.140 0.129 0.065 -0.009 0.026 0.013 -0.002
0.139 0.129 2.262 -0.029 0.071 0.277 -0.019 0.050
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-0.005 -0.002 0.050 -0.091 0.410 0.014 -0.025 0.077
------------------------ 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 67.25609 1233.13008 -247.77251 -79.77555 -70.62816 -733.07219
Hartree 781.94645 1682.17881 556.85472 -56.69458 -43.52014 -473.47671
E(xc) -204.17062 -203.62498 -204.29193 -0.06013 -0.09910 -0.64605
Local -1429.72835 -3474.98578 -894.68992 134.73390 109.79644 1182.17443
n-local 14.30019 14.30562 15.73835 0.22624 -0.08317 0.08880
augment 7.69070 7.00949 7.81211 0.07630 0.08084 0.84685
Kinetic 750.17660 731.73130 753.20982 1.09191 4.32938 25.70575
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9958762 -2.7224022 -5.6062857 -0.4019280 -0.1239129 1.6208661
in kB -8.0042796 -4.3617711 -8.9822638 -0.6439599 -0.1985305 2.5969150
external PRESSURE = -7.1161048 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.185E+03 0.565E+02 0.360E+02 -.201E+03 -.647E+02 -.948E+00 0.162E+02 0.818E+01 0.242E-03 -.171E-02 -.632E-03
-.116E+03 -.413E+02 0.165E+03 0.118E+03 0.426E+02 -.184E+03 -.289E+01 -.122E+01 0.189E+02 0.137E-04 0.530E-03 0.272E-04
0.709E+02 0.535E+02 -.186E+03 -.665E+02 -.585E+02 0.204E+03 -.434E+01 0.462E+01 -.187E+02 -.184E-03 0.386E-03 0.391E-03
0.886E+02 -.160E+03 0.241E+02 -.990E+02 0.173E+03 -.330E+02 0.113E+02 -.121E+02 0.777E+01 0.733E-03 -.147E-03 0.449E-03
0.112E+03 0.140E+03 -.281E+02 -.114E+03 -.142E+03 0.282E+02 0.221E+01 0.263E+01 0.854E-01 0.117E-02 -.221E-03 -.735E-03
-.168E+03 0.779E+02 0.404E+02 0.171E+03 -.791E+02 -.400E+02 -.333E+01 0.102E+01 -.179E+00 -.112E-02 -.904E-03 0.408E-03
0.111E+03 -.914E+02 -.127E+03 -.113E+03 0.917E+02 0.129E+03 0.133E+01 -.380E+00 -.211E+01 -.366E-03 -.443E-03 0.992E-03
-.648E+02 -.147E+03 0.584E+02 0.697E+02 0.150E+03 -.593E+02 -.523E+01 -.350E+01 0.145E+01 0.854E-03 0.197E-03 -.476E-03
0.718E+01 0.399E+02 -.336E+02 -.703E+01 -.424E+02 0.358E+02 -.157E+00 0.241E+01 -.215E+01 0.424E-04 -.589E-04 -.440E-04
0.457E+02 0.173E+02 0.244E+02 -.482E+02 -.176E+02 -.263E+02 0.251E+01 0.216E+00 0.192E+01 0.574E-04 -.408E-04 -.128E-04
-.294E+02 0.264E+02 0.387E+02 0.306E+02 -.279E+02 -.412E+02 -.117E+01 0.158E+01 0.254E+01 -.612E-04 -.940E-04 0.648E-05
-.456E+02 0.708E+01 -.280E+02 0.476E+02 -.693E+01 0.303E+02 -.209E+01 -.140E+00 -.233E+01 -.325E-04 -.415E-04 0.459E-04
0.507E+02 -.128E+02 -.983E+01 -.533E+02 0.132E+02 0.957E+01 0.303E+01 -.241E+00 0.807E-01 -.415E-04 -.208E-04 0.111E-03
-.412E+01 -.234E+02 -.483E+02 0.511E+01 0.245E+02 0.506E+02 -.101E+01 -.105E+01 -.269E+01 -.208E-04 0.859E-05 0.464E-04
0.515E+01 -.112E+02 0.278E+02 -.450E+01 0.124E+02 -.305E+02 -.964E+00 -.166E+01 0.399E+01 0.645E-04 0.454E-04 0.395E-04
-.300E+01 -.315E+02 0.425E+02 0.238E+01 0.331E+02 -.451E+02 0.152E+00 -.164E+01 0.275E+01 0.678E-04 0.499E-04 -.150E-04
-.393E+02 -.324E+02 -.191E+02 0.416E+02 0.338E+02 0.211E+02 -.219E+01 -.145E+01 -.182E+01 -.252E-05 0.222E-04 -.317E-04
0.157E+02 -.276E+01 -.117E+02 -.164E+02 0.162E+01 0.144E+02 0.992E+00 0.169E+01 -.398E+01 0.636E-04 0.859E-04 0.138E-05
-----------------------------------------------------------------------------------------------
0.277E+01 -.702E+01 -.138E+02 0.391E-13 -.198E-13 -.160E-13 -.278E+01 0.700E+01 0.138E+02 0.148E-02 -.236E-02 0.570E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71644 2.15307 4.95760 0.188800 0.003832 -0.121113
5.61791 4.50636 3.98783 -0.195333 0.124437 0.106143
3.26997 3.56598 6.75734 0.123057 -0.444833 -0.267073
3.65917 5.87921 5.40444 0.922046 0.191793 -1.090465
3.36206 2.16398 5.87764 -0.068933 0.375906 0.258432
6.04014 2.98525 4.44040 -0.085015 -0.231570 0.149559
2.94792 5.17371 6.69321 -0.502409 -0.168600 0.772634
5.06396 5.98232 4.46608 -0.299688 -0.087460 0.545187
3.43094 1.05453 6.85603 -0.004797 -0.085312 0.007437
2.17998 2.06419 4.97786 -0.006328 -0.027826 -0.003255
6.58405 2.26254 3.26073 -0.025648 0.086502 0.006853
7.03622 3.05803 5.55197 -0.035231 0.019599 -0.054267
1.44393 5.31664 6.62883 0.405971 0.158047 -0.178622
3.45898 5.71904 8.00462 -0.026458 0.049406 -0.405607
3.22308 8.87189 4.10510 -0.315029 -0.484192 1.261373
4.94059 6.75068 3.19788 -0.465203 -0.022438 0.148058
6.07867 6.64726 5.31875 0.090193 -0.003849 0.137289
3.04686 8.57049 4.82428 0.300006 0.546557 -1.272563
-----------------------------------------------------------------------------------
total drift: -0.013714 -0.023019 0.017644
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.1946745606 eV
energy without entropy= -91.2093905394 energy(sigma->0) = -91.19957989
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.236 2.971 0.005 4.213
3 1.237 2.968 0.005 4.211
4 1.235 2.959 0.005 4.199
5 0.673 0.954 0.303 1.930
6 0.671 0.954 0.304 1.929
7 0.670 0.951 0.309 1.930
8 0.669 0.933 0.284 1.886
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.149 0.001 0.000 0.150
14 0.150 0.001 0.000 0.150
15 0.148 0.001 0.000 0.149
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.148 0.001 0.000 0.149
--------------------------------------------------
tot 9.13 15.67 1.22 26.03
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.752
User time (sec): 157.932
System time (sec): 0.820
Elapsed time (sec): 158.911
Maximum memory used (kb): 894564.
Average memory used (kb): N/A
Minor page faults: 148290
Major page faults: 0
Voluntary context switches: 2286