iterations/neb0_image01_iter243_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:50:45
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 0.463 0.259 0.479- 5 1.64 6 1.64
2 0.556 0.478 0.349- 6 1.64 8 1.65
3 0.322 0.371 0.681- 5 1.64 7 1.65
4 0.271 0.635 0.624- 18 0.97 7 1.65
5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.596 0.338 0.426- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.254 0.512 0.733- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.331 0.120 0.645- 5 1.49
10 0.209 0.259 0.480- 5 1.49
11 0.664 0.251 0.327- 6 1.49
12 0.683 0.371 0.543- 6 1.49
13 0.107 0.494 0.749- 7 1.49
14 0.322 0.545 0.862- 7 1.49
15 0.406 0.680 0.308- 8 1.49
16 0.648 0.707 0.279- 8 1.49
17 0.553 0.686 0.502- 8 1.50
18 0.359 0.675 0.614- 4 0.97
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)
0.462723820 0.258997080 0.479305820
0.555520630 0.477666110 0.349335990
0.322012320 0.371024680 0.681324830
0.270769720 0.634981560 0.624415320
0.327229890 0.249729460 0.570768850
0.596216270 0.338288500 0.425959280
0.253768620 0.511944290 0.733445900
0.540289100 0.641268310 0.358966350
0.331101820 0.120376290 0.644529050
0.208771390 0.259039760 0.480364190
0.663939400 0.250676200 0.326995920
0.683222270 0.371000060 0.542701240
0.106894150 0.493916140 0.748537660
0.321975110 0.545201980 0.861702810
0.405924500 0.680365500 0.307666120
0.648118400 0.706631310 0.279444240
0.552938380 0.686174350 0.501767400
0.358670110 0.675236160 0.613826920
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)
0.46272382 0.25899708 0.47930582
0.55552063 0.47766611 0.34933599
0.32201232 0.37102468 0.68132483
0.27076972 0.63498156 0.62441532
0.32722989 0.24972946 0.57076885
0.59621627 0.33828850 0.42595928
0.25376862 0.51194429 0.73344590
0.54028910 0.64126831 0.35896635
0.33110182 0.12037629 0.64452905
0.20877139 0.25903976 0.48036419
0.66393940 0.25067620 0.32699592
0.68322227 0.37100006 0.54270124
0.10689415 0.49391614 0.74853766
0.32197511 0.54520198 0.86170281
0.40592450 0.68036550 0.30766612
0.64811840 0.70663131 0.27944424
0.55293838 0.68617435 0.50176740
0.35867011 0.67523616 0.61382692
position of ions in cartesian coordinates (Angst):
4.62723820 2.58997080 4.79305820
5.55520630 4.77666110 3.49335990
3.22012320 3.71024680 6.81324830
2.70769720 6.34981560 6.24415320
3.27229890 2.49729460 5.70768850
5.96216270 3.38288500 4.25959280
2.53768620 5.11944290 7.33445900
5.40289100 6.41268310 3.58966350
3.31101820 1.20376290 6.44529050
2.08771390 2.59039760 4.80364190
6.63939400 2.50676200 3.26995920
6.83222270 3.71000060 5.42701240
1.06894150 4.93916140 7.48537660
3.21975110 5.45201980 8.61702810
4.05924500 6.80365500 3.07666120
6.48118400 7.06631310 2.79444240
5.52938380 6.86174350 5.01767400
3.58670110 6.75236160 6.13826920
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1339
Maximum index for augmentation-charges 4061 (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) : 0.3652752E+03 (-0.1429674E+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 = 832.62797272
-Hartree energ DENC = -2627.65511636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82053235
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00185387
eigenvalues EBANDS = -272.24491004
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.27515053 eV
energy without entropy = 365.27329666 energy(sigma->0) = 365.27453258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3620418E+03 (-0.3488965E+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 = 832.62797272
-Hartree energ DENC = -2627.65511636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82053235
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00288763
eigenvalues EBANDS = -634.28772699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.23336734 eV
energy without entropy = 3.23047971 energy(sigma->0) = 3.23240480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.9869542E+02 (-0.9835058E+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 = 832.62797272
-Hartree energ DENC = -2627.65511636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82053235
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02057080
eigenvalues EBANDS = -733.00082940
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.46205189 eV
energy without entropy = -95.48262269 energy(sigma->0) = -95.46890883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4749695E+01 (-0.4737384E+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 = 832.62797272
-Hartree energ DENC = -2627.65511636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82053235
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03045518
eigenvalues EBANDS = -737.76040860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21174672 eV
energy without entropy = -100.24220189 energy(sigma->0) = -100.22189844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9373769E-01 (-0.9369251E-01)
number of electron 50.0000081 magnetization
augmentation part 2.6713559 magnetization
Broyden mixing:
rms(total) = 0.22175E+01 rms(broyden)= 0.22165E+01
rms(prec ) = 0.27279E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2627.65511636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82053235
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03000458
eigenvalues EBANDS = -737.85369569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30548441 eV
energy without entropy = -100.33548898 energy(sigma->0) = -100.31548593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8615041E+01 (-0.3103438E+01)
number of electron 50.0000068 magnetization
augmentation part 2.1073706 magnetization
Broyden mixing:
rms(total) = 0.11660E+01 rms(broyden)= 0.11656E+01
rms(prec ) = 0.12980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1649
1.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2730.60571136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.58599834
PAW double counting = 3099.39709572 -3037.80712157
entropy T*S EENTRO = 0.02199344
eigenvalues EBANDS = -631.54582162
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69044313 eV
energy without entropy = -91.71243657 energy(sigma->0) = -91.69777428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7991472E+00 (-0.1828343E+00)
number of electron 50.0000067 magnetization
augmentation part 2.0209024 magnetization
Broyden mixing:
rms(total) = 0.48390E+00 rms(broyden)= 0.48384E+00
rms(prec ) = 0.58925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
1.1422 1.3790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2756.52056000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66059965
PAW double counting = 4712.92606068 -4651.44126147
entropy T*S EENTRO = 0.01987023
eigenvalues EBANDS = -606.79912891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89129590 eV
energy without entropy = -90.91116613 energy(sigma->0) = -90.89791931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3761718E+00 (-0.5512926E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0441603 magnetization
Broyden mixing:
rms(total) = 0.16806E+00 rms(broyden)= 0.16804E+00
rms(prec ) = 0.22761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2049 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2771.31922123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89367913
PAW double counting = 5421.75497499 -5360.27024256
entropy T*S EENTRO = 0.01830329
eigenvalues EBANDS = -592.85574168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51512414 eV
energy without entropy = -90.53342744 energy(sigma->0) = -90.52122524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8365821E-01 (-0.1341456E-01)
number of electron 50.0000067 magnetization
augmentation part 2.0472650 magnetization
Broyden mixing:
rms(total) = 0.42334E-01 rms(broyden)= 0.42312E-01
rms(prec ) = 0.83575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
2.3934 1.1063 1.1063 1.5332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2787.22871110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92682700
PAW double counting = 5730.40861378 -5668.97960349
entropy T*S EENTRO = 0.01753769
eigenvalues EBANDS = -577.83925373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43146593 eV
energy without entropy = -90.44900362 energy(sigma->0) = -90.43731183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4700020E-02 (-0.4675045E-02)
number of electron 50.0000066 magnetization
augmentation part 2.0361852 magnetization
Broyden mixing:
rms(total) = 0.31941E-01 rms(broyden)= 0.31928E-01
rms(prec ) = 0.53450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5494
2.2940 2.2940 0.9165 1.1213 1.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2796.01120851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30164067
PAW double counting = 5767.42443974 -5706.00982928
entropy T*S EENTRO = 0.01714988
eigenvalues EBANDS = -569.41208232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42676591 eV
energy without entropy = -90.44391579 energy(sigma->0) = -90.43248254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3920198E-02 (-0.7041594E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0390239 magnetization
Broyden mixing:
rms(total) = 0.12884E-01 rms(broyden)= 0.12883E-01
rms(prec ) = 0.31134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5513
2.6717 1.9399 1.0168 1.2107 1.2343 1.2343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2796.70623895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.23729038
PAW double counting = 5712.00462490 -5650.55587322
entropy T*S EENTRO = 0.01681063
eigenvalues EBANDS = -568.69042376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43068611 eV
energy without entropy = -90.44749674 energy(sigma->0) = -90.43628965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3577209E-02 (-0.7100930E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0435974 magnetization
Broyden mixing:
rms(total) = 0.13508E-01 rms(broyden)= 0.13497E-01
rms(prec ) = 0.23300E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.6222 2.5805 0.9520 1.1190 1.1190 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2799.07354374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30828615
PAW double counting = 5711.63268491 -5650.17154924
entropy T*S EENTRO = 0.01639341
eigenvalues EBANDS = -566.40965873
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43426332 eV
energy without entropy = -90.45065673 energy(sigma->0) = -90.43972779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2399152E-02 (-0.1743320E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0416133 magnetization
Broyden mixing:
rms(total) = 0.74438E-02 rms(broyden)= 0.74421E-02
rms(prec ) = 0.14490E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6329
3.2463 2.5780 1.9551 0.9266 1.0861 1.0861 1.0925 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2799.99686952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30326929
PAW double counting = 5696.22538953 -5634.76374806
entropy T*S EENTRO = 0.01638926
eigenvalues EBANDS = -565.48421689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43666247 eV
energy without entropy = -90.45305173 energy(sigma->0) = -90.44212556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3088582E-02 (-0.1372055E-03)
number of electron 50.0000066 magnetization
augmentation part 2.0402815 magnetization
Broyden mixing:
rms(total) = 0.64049E-02 rms(broyden)= 0.64017E-02
rms(prec ) = 0.96944E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
4.3770 2.4164 2.4164 1.1415 1.1415 1.0602 0.8901 0.9624 0.9624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2801.37814594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33558629
PAW double counting = 5704.54098402 -5643.07960598
entropy T*S EENTRO = 0.01624327
eigenvalues EBANDS = -564.13793663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43975105 eV
energy without entropy = -90.45599432 energy(sigma->0) = -90.44516548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1797628E-02 (-0.3430496E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0392541 magnetization
Broyden mixing:
rms(total) = 0.52409E-02 rms(broyden)= 0.52399E-02
rms(prec ) = 0.74909E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
4.9921 2.5714 2.4441 1.0651 1.0651 1.3186 1.0739 1.0739 0.9211 0.9211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2801.91832771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35143352
PAW double counting = 5709.35575654 -5647.89717654
entropy T*S EENTRO = 0.01613806
eigenvalues EBANDS = -563.61249648
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44154868 eV
energy without entropy = -90.45768675 energy(sigma->0) = -90.44692804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1420715E-02 (-0.9656552E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0414425 magnetization
Broyden mixing:
rms(total) = 0.35540E-02 rms(broyden)= 0.35486E-02
rms(prec ) = 0.49822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8653
6.0676 2.9589 2.5586 1.8392 1.0150 1.0150 1.1171 1.1171 0.9787 0.9787
0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2801.82561711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33563569
PAW double counting = 5703.27235301 -5641.80911493
entropy T*S EENTRO = 0.01609191
eigenvalues EBANDS = -563.69544188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44296940 eV
energy without entropy = -90.45906131 energy(sigma->0) = -90.44833337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7693980E-03 (-0.1297881E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0414688 magnetization
Broyden mixing:
rms(total) = 0.31931E-02 rms(broyden)= 0.31929E-02
rms(prec ) = 0.40006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
6.5077 3.0907 2.4224 2.2435 1.0303 1.0303 1.1410 1.1410 0.9969 0.9969
0.9996 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2801.86537078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33345430
PAW double counting = 5704.14136056 -5642.67842553
entropy T*S EENTRO = 0.01611373
eigenvalues EBANDS = -563.65399499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44373879 eV
energy without entropy = -90.45985253 energy(sigma->0) = -90.44911004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3014089E-03 (-0.1032249E-04)
number of electron 50.0000066 magnetization
augmentation part 2.0412472 magnetization
Broyden mixing:
rms(total) = 0.13205E-02 rms(broyden)= 0.13192E-02
rms(prec ) = 0.17158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
6.9638 3.5761 2.4398 2.4398 1.6929 1.0571 1.0571 1.1334 1.1334 0.9831
0.9831 0.8803 0.8803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2801.82734275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33035768
PAW double counting = 5705.08716242 -5643.62373056
entropy T*S EENTRO = 0.01611342
eigenvalues EBANDS = -563.68972432
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44404020 eV
energy without entropy = -90.46015362 energy(sigma->0) = -90.44941134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1593347E-03 (-0.5457405E-05)
number of electron 50.0000066 magnetization
augmentation part 2.0406496 magnetization
Broyden mixing:
rms(total) = 0.84304E-03 rms(broyden)= 0.84192E-03
rms(prec ) = 0.10404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
7.1833 3.9536 2.6478 2.2024 1.8199 1.0408 1.0408 1.1198 1.1198 1.0883
1.0883 0.9800 0.8279 0.8279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2801.87526771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33392626
PAW double counting = 5707.90308070 -5646.44058742
entropy T*S EENTRO = 0.01610802
eigenvalues EBANDS = -563.64458329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44419954 eV
energy without entropy = -90.46030756 energy(sigma->0) = -90.44956888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.3333903E-04 (-0.4055109E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0406162 magnetization
Broyden mixing:
rms(total) = 0.92670E-03 rms(broyden)= 0.92660E-03
rms(prec ) = 0.11360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9640
7.6031 4.1444 2.5391 2.2822 2.2822 1.0719 1.0719 1.3466 1.1306 1.1306
1.1162 1.1162 0.9213 0.8517 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2801.87741004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33418566
PAW double counting = 5707.66281723 -5646.20049763
entropy T*S EENTRO = 0.01611866
eigenvalues EBANDS = -563.64257067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44423288 eV
energy without entropy = -90.46035153 energy(sigma->0) = -90.44960576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3765071E-04 (-0.7696064E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0406333 magnetization
Broyden mixing:
rms(total) = 0.55501E-03 rms(broyden)= 0.55490E-03
rms(prec ) = 0.70686E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9328
7.6320 4.3376 2.8009 2.8009 2.1211 1.4668 1.0631 1.0631 1.0514 1.0514
1.1049 1.1049 0.9225 0.8296 0.8296 0.7449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2801.86477977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33381590
PAW double counting = 5706.37590580 -5644.91362187
entropy T*S EENTRO = 0.01611994
eigenvalues EBANDS = -563.65483444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44427053 eV
energy without entropy = -90.46039047 energy(sigma->0) = -90.44964384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7298729E-05 (-0.6897184E-06)
number of electron 50.0000066 magnetization
augmentation part 2.0406333 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 832.62797272
-Hartree energ DENC = -2801.85244080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33311000
PAW double counting = 5706.04350502 -5644.58099848
entropy T*S EENTRO = 0.01611192
eigenvalues EBANDS = -563.66668941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44427783 eV
energy without entropy = -90.46038975 energy(sigma->0) = -90.44964847
--------------------------------------------------------------------------------------------------------
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 -79.6952 2 -79.7366 3 -79.6314 4 -79.6156 5 -93.1000
6 -93.1428 7 -92.9711 8 -92.9020 9 -39.6194 10 -39.6045
11 -39.6805 12 -39.6510 13 -39.6233 14 -39.5802 15 -39.7975
16 -39.8318 17 -39.9513 18 -43.8855
E-fermi : -5.8069 XC(G=0): -2.6608 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1900 2.00000
2 -24.0150 2.00000
3 -23.6750 2.00000
4 -23.3360 2.00000
5 -14.1145 2.00000
6 -13.3809 2.00000
7 -12.6447 2.00000
8 -11.6006 2.00000
9 -10.6020 2.00000
10 -9.7070 2.00000
11 -9.4597 2.00000
12 -9.2530 2.00000
13 -9.0449 2.00000
14 -8.6092 2.00000
15 -8.4509 2.00000
16 -8.2193 2.00000
17 -7.9256 2.00000
18 -7.7463 2.00000
19 -7.1475 2.00000
20 -6.8666 2.00000
21 -6.7397 2.00000
22 -6.5649 2.00000
23 -6.3407 2.00105
24 -6.2182 2.01327
25 -5.9691 1.98572
26 -0.0281 0.00000
27 0.0316 0.00000
28 0.5362 0.00000
29 0.6657 0.00000
30 0.7156 0.00000
31 1.0808 0.00000
32 1.3712 0.00000
33 1.4949 0.00000
34 1.6292 0.00000
35 1.6388 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1906 2.00000
2 -24.0155 2.00000
3 -23.6755 2.00000
4 -23.3364 2.00000
5 -14.1147 2.00000
6 -13.3812 2.00000
7 -12.6453 2.00000
8 -11.6010 2.00000
9 -10.6016 2.00000
10 -9.7068 2.00000
11 -9.4624 2.00000
12 -9.2532 2.00000
13 -9.0446 2.00000
14 -8.6096 2.00000
15 -8.4510 2.00000
16 -8.2189 2.00000
17 -7.9266 2.00000
18 -7.7472 2.00000
19 -7.1498 2.00000
20 -6.8683 2.00000
21 -6.7403 2.00000
22 -6.5660 2.00000
23 -6.3437 2.00098
24 -6.2120 2.01471
25 -5.9749 1.99914
26 0.0142 0.00000
27 0.1113 0.00000
28 0.5794 0.00000
29 0.6726 0.00000
30 0.7773 0.00000
31 0.9339 0.00000
32 1.2228 0.00000
33 1.4252 0.00000
34 1.6342 0.00000
35 1.6825 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1905 2.00000
2 -24.0155 2.00000
3 -23.6755 2.00000
4 -23.3364 2.00000
5 -14.1144 2.00000
6 -13.3810 2.00000
7 -12.6461 2.00000
8 -11.6013 2.00000
9 -10.5999 2.00000
10 -9.7078 2.00000
11 -9.4604 2.00000
12 -9.2538 2.00000
13 -9.0447 2.00000
14 -8.6079 2.00000
15 -8.4544 2.00000
16 -8.2213 2.00000
17 -7.9297 2.00000
18 -7.7462 2.00000
19 -7.1467 2.00000
20 -6.8687 2.00000
21 -6.7442 2.00000
22 -6.5646 2.00000
23 -6.3376 2.00113
24 -6.2188 2.01313
25 -5.9640 1.97259
26 -0.0095 0.00000
27 0.0761 0.00000
28 0.5056 0.00000
29 0.6487 0.00000
30 0.9650 0.00000
31 0.9676 0.00000
32 1.0633 0.00000
33 1.4114 0.00000
34 1.5699 0.00000
35 1.6990 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1905 2.00000
2 -24.0155 2.00000
3 -23.6756 2.00000
4 -23.3363 2.00000
5 -14.1148 2.00000
6 -13.3808 2.00000
7 -12.6453 2.00000
8 -11.6015 2.00000
9 -10.6018 2.00000
10 -9.7077 2.00000
11 -9.4609 2.00000
12 -9.2550 2.00000
13 -9.0430 2.00000
14 -8.6081 2.00000
15 -8.4516 2.00000
16 -8.2207 2.00000
17 -7.9270 2.00000
18 -7.7467 2.00000
19 -7.1496 2.00000
20 -6.8646 2.00000
21 -6.7408 2.00000
22 -6.5643 2.00000
23 -6.3441 2.00097
24 -6.2198 2.01292
25 -5.9697 1.98698
26 0.0082 0.00000
27 0.1327 0.00000
28 0.4799 0.00000
29 0.6574 0.00000
30 0.7821 0.00000
31 1.0114 0.00000
32 1.1463 0.00000
33 1.4125 0.00000
34 1.5988 0.00000
35 1.6684 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1905 2.00000
2 -24.0155 2.00000
3 -23.6755 2.00000
4 -23.3364 2.00000
5 -14.1144 2.00000
6 -13.3809 2.00000
7 -12.6463 2.00000
8 -11.6012 2.00000
9 -10.5993 2.00000
10 -9.7071 2.00000
11 -9.4627 2.00000
12 -9.2537 2.00000
13 -9.0439 2.00000
14 -8.6079 2.00000
15 -8.4542 2.00000
16 -8.2205 2.00000
17 -7.9301 2.00000
18 -7.7463 2.00000
19 -7.1484 2.00000
20 -6.8694 2.00000
21 -6.7437 2.00000
22 -6.5648 2.00000
23 -6.3398 2.00108
24 -6.2120 2.01471
25 -5.9686 1.98449
26 0.0312 0.00000
27 0.1216 0.00000
28 0.5829 0.00000
29 0.7251 0.00000
30 0.8424 0.00000
31 1.0279 0.00000
32 1.1971 0.00000
33 1.2698 0.00000
34 1.4559 0.00000
35 1.5285 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1906 2.00000
2 -24.0154 2.00000
3 -23.6755 2.00000
4 -23.3363 2.00000
5 -14.1145 2.00000
6 -13.3806 2.00000
7 -12.6464 2.00000
8 -11.6014 2.00000
9 -10.5994 2.00000
10 -9.7080 2.00000
11 -9.4610 2.00000
12 -9.2557 2.00000
13 -9.0424 2.00000
14 -8.6063 2.00000
15 -8.4546 2.00000
16 -8.2223 2.00000
17 -7.9305 2.00000
18 -7.7459 2.00000
19 -7.1480 2.00000
20 -6.8657 2.00000
21 -6.7442 2.00000
22 -6.5631 2.00000
23 -6.3405 2.00106
24 -6.2198 2.01291
25 -5.9636 1.97146
26 0.0291 0.00000
27 0.1412 0.00000
28 0.5354 0.00000
29 0.6720 0.00000
30 0.8095 0.00000
31 1.0006 0.00000
32 1.1184 0.00000
33 1.2921 0.00000
34 1.4464 0.00000
35 1.7735 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1903 2.00000
2 -24.0155 2.00000
3 -23.6755 2.00000
4 -23.3365 2.00000
5 -14.1148 2.00000
6 -13.3809 2.00000
7 -12.6454 2.00000
8 -11.6012 2.00000
9 -10.6011 2.00000
10 -9.7070 2.00000
11 -9.4629 2.00000
12 -9.2549 2.00000
13 -9.0423 2.00000
14 -8.6079 2.00000
15 -8.4513 2.00000
16 -8.2199 2.00000
17 -7.9274 2.00000
18 -7.7471 2.00000
19 -7.1514 2.00000
20 -6.8653 2.00000
21 -6.7403 2.00000
22 -6.5646 2.00000
23 -6.3462 2.00092
24 -6.2129 2.01450
25 -5.9744 1.99802
26 0.0265 0.00000
27 0.2103 0.00000
28 0.6173 0.00000
29 0.6626 0.00000
30 0.7956 0.00000
31 0.9912 0.00000
32 1.1822 0.00000
33 1.2687 0.00000
34 1.3847 0.00000
35 1.5775 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1902 2.00000
2 -24.0150 2.00000
3 -23.6750 2.00000
4 -23.3360 2.00000
5 -14.1143 2.00000
6 -13.3805 2.00000
7 -12.6462 2.00000
8 -11.6008 2.00000
9 -10.5986 2.00000
10 -9.7070 2.00000
11 -9.4629 2.00000
12 -9.2551 2.00000
13 -9.0413 2.00000
14 -8.6059 2.00000
15 -8.4540 2.00000
16 -8.2210 2.00000
17 -7.9304 2.00000
18 -7.7455 2.00000
19 -7.1493 2.00000
20 -6.8658 2.00000
21 -6.7435 2.00000
22 -6.5630 2.00000
23 -6.3419 2.00102
24 -6.2124 2.01462
25 -5.9679 1.98264
26 0.0630 0.00000
27 0.1881 0.00000
28 0.5766 0.00000
29 0.6757 0.00000
30 0.9483 0.00000
31 1.0785 0.00000
32 1.1295 0.00000
33 1.2795 0.00000
34 1.4084 0.00000
35 1.5116 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.765 -0.034 -0.019 0.002 0.043 0.024 -0.002
-16.765 20.572 0.043 0.024 -0.002 -0.054 -0.030 0.003
-0.034 0.043 -10.244 0.017 -0.040 12.653 -0.023 0.053
-0.019 0.024 0.017 -10.258 0.067 -0.023 12.672 -0.090
0.002 -0.002 -0.040 0.067 -10.344 0.053 -0.090 12.787
0.043 -0.054 12.653 -0.023 0.053 -15.549 0.031 -0.072
0.024 -0.030 -0.023 12.672 -0.090 0.031 -15.573 0.120
-0.002 0.003 0.053 -0.090 12.787 -0.072 0.120 -15.729
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.117 0.065 -0.007 0.047 0.026 -0.002
0.579 0.140 0.110 0.061 -0.005 0.021 0.012 -0.001
0.117 0.110 2.263 -0.034 0.081 0.274 -0.023 0.055
0.065 0.061 -0.034 2.304 -0.134 -0.023 0.296 -0.092
-0.007 -0.005 0.081 -0.134 2.467 0.055 -0.092 0.412
0.047 0.021 0.274 -0.023 0.055 0.037 -0.007 0.016
0.026 0.012 -0.023 0.296 -0.092 -0.007 0.044 -0.026
-0.002 -0.001 0.055 -0.092 0.412 0.016 -0.026 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 -14.85444 851.08608 -3.60571 -35.21183 -82.89366 -599.14304
Hartree 713.97743 1307.89579 779.97901 -43.37987 -45.00859 -424.87189
E(xc) -204.04679 -203.54292 -204.31864 0.08209 -0.08351 -0.35595
Local -1272.74594 -2717.75681 -1369.72245 86.06745 123.21332 1009.00311
n-local 16.97964 16.51163 15.88593 0.39440 -0.54002 -0.28147
augment 6.84737 6.74853 8.14339 -0.53789 0.29944 0.60287
Kinetic 742.89620 728.38233 762.85896 -7.41613 4.90827 14.99546
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4134677 -3.1423049 -3.2464530 -0.0017910 -0.1047469 -0.0508979
in kB -5.4689805 -5.0345296 -5.2013934 -0.0028694 -0.1678231 -0.0815474
external PRESSURE = -5.2349679 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
-----------------------------------------------------------------------------------------------
-.273E+02 0.161E+03 0.557E+02 0.280E+02 -.175E+03 -.635E+02 -.525E+00 0.139E+02 0.766E+01 -.357E-03 -.923E-03 0.246E-03
-.513E+02 -.340E+02 0.143E+03 0.464E+02 0.286E+02 -.160E+03 0.492E+01 0.540E+01 0.173E+02 0.637E-03 0.293E-03 -.126E-02
0.138E+02 0.610E+02 -.139E+03 -.176E+01 -.643E+02 0.151E+03 -.120E+02 0.333E+01 -.120E+02 -.376E-04 -.333E-03 0.373E-03
0.101E+03 -.161E+03 0.308E+02 -.134E+03 0.169E+03 -.478E+02 0.332E+02 -.774E+01 0.169E+02 -.164E-02 0.101E-02 -.684E-04
0.105E+03 0.136E+03 0.138E+01 -.108E+03 -.138E+03 -.165E+01 0.272E+01 0.228E+01 0.306E+00 -.419E-03 -.470E-03 0.309E-03
-.155E+03 0.668E+02 0.156E+02 0.159E+03 -.676E+02 -.149E+02 -.378E+01 0.822E+00 -.607E+00 0.424E-03 0.706E-04 -.197E-03
0.858E+02 -.326E+02 -.141E+03 -.872E+02 0.342E+02 0.143E+03 0.148E+01 -.165E+01 -.250E+01 -.254E-03 0.127E-02 -.613E-03
-.209E+02 -.145E+03 0.392E+02 0.204E+02 0.148E+03 -.393E+02 0.398E+00 -.304E+01 0.727E-01 0.136E-03 0.138E-03 -.295E-03
0.751E+01 0.446E+02 -.225E+02 -.744E+01 -.473E+02 0.240E+02 -.824E-01 0.275E+01 -.158E+01 -.654E-04 -.144E-03 0.801E-04
0.442E+02 0.133E+02 0.273E+02 -.466E+02 -.132E+02 -.292E+02 0.248E+01 -.194E+00 0.191E+01 -.101E-03 -.528E-04 0.518E-04
-.318E+02 0.306E+02 0.308E+02 0.333E+02 -.325E+02 -.329E+02 -.146E+01 0.189E+01 0.215E+01 0.102E-03 -.124E-03 -.143E-03
-.417E+02 -.780E+00 -.305E+02 0.435E+02 0.144E+01 0.330E+02 -.183E+01 -.675E+00 -.246E+01 0.152E-03 0.108E-04 0.149E-03
0.484E+02 0.101E+01 -.178E+02 -.515E+02 -.137E+01 0.181E+02 0.315E+01 0.374E+00 -.325E+00 -.786E-04 0.637E-04 -.104E-05
-.984E+01 -.136E+02 -.459E+02 0.113E+02 0.142E+02 0.486E+02 -.144E+01 -.697E+00 -.271E+01 0.123E-04 0.973E-04 0.871E-04
0.286E+02 -.238E+02 0.238E+02 -.314E+02 0.246E+02 -.249E+02 0.285E+01 -.810E+00 0.108E+01 -.447E-04 0.662E-04 -.809E-04
-.288E+02 -.266E+02 0.235E+02 0.310E+02 0.280E+02 -.252E+02 -.227E+01 -.137E+01 0.167E+01 0.566E-04 0.702E-04 -.101E-03
-.167E+02 -.286E+02 -.247E+02 0.170E+02 0.295E+02 0.275E+02 -.336E+00 -.909E+00 -.280E+01 0.298E-04 0.120E-03 0.107E-03
-.712E+02 -.582E+02 0.493E+01 0.785E+02 0.617E+02 -.600E+01 -.733E+01 -.358E+01 0.107E+01 -.104E-02 -.299E-03 0.156E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.101E+02 -.252E+02 -.284E-13 -.114E-12 -.888E-14 0.201E+02 0.101E+02 0.252E+02 -.249E-02 0.869E-03 -.120E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62724 2.58997 4.79306 0.129917 0.044056 -0.076824
5.55521 4.77666 3.49336 0.014578 -0.005231 0.004271
3.22012 3.71025 6.81325 -0.015828 0.055770 0.015500
2.70770 6.34982 6.24415 0.020550 -0.001342 -0.017671
3.27230 2.49729 5.70769 -0.088921 -0.011613 0.034889
5.96216 3.38288 4.25959 -0.064600 -0.034261 0.050417
2.53769 5.11944 7.33446 0.033382 -0.074518 0.009004
5.40289 6.41268 3.58966 -0.042777 0.004845 -0.004239
3.31102 1.20376 6.44529 -0.005978 0.041807 -0.035025
2.08771 2.59040 4.80364 0.036735 -0.020787 0.031433
6.63939 2.50676 3.26996 -0.016488 0.000838 0.030504
6.83222 3.71000 5.42701 -0.001012 -0.012224 -0.019157
1.06894 4.93916 7.48538 0.036882 0.015862 -0.011117
3.21975 5.45202 8.61703 -0.024391 -0.019148 -0.004342
4.05924 6.80366 3.07666 0.041434 0.016400 -0.005621
6.48118 7.06631 2.79444 -0.016261 0.003440 0.001754
5.52938 6.86174 5.01767 -0.018381 -0.001343 -0.000773
3.58670 6.75236 6.13827 -0.018839 -0.002553 -0.003004
-----------------------------------------------------------------------------------
total drift: 0.012756 -0.011471 -0.000415
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4442778265 eV
energy without entropy= -90.4603897467 energy(sigma->0) = -90.44964847
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.980 0.005 4.218
2 1.234 2.974 0.005 4.213
3 1.236 2.973 0.005 4.213
4 1.246 2.944 0.010 4.200
5 0.670 0.956 0.309 1.935
6 0.670 0.955 0.308 1.933
7 0.674 0.959 0.298 1.932
8 0.687 0.977 0.204 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 159.082
User time (sec): 158.263
System time (sec): 0.820
Elapsed time (sec): 159.249
Maximum memory used (kb): 893656.
Average memory used (kb): N/A
Minor page faults: 161050
Major page faults: 0
Voluntary context switches: 2065