iterations/neb0_image03_iter240_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 07:42:19
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 0.456 0.268 0.490- 5 1.64 6 1.64
2 0.535 0.495 0.368- 6 1.64 8 1.65
3 0.303 0.352 0.699- 7 1.64 5 1.64
4 0.311 0.619 0.632- 18 0.97 7 1.66
5 0.323 0.239 0.582- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.255 0.504 0.738- 14 1.48 13 1.49 3 1.64 4 1.66
8 0.565 0.657 0.361- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.341 0.108 0.649- 5 1.48
10 0.207 0.240 0.490- 5 1.49
11 0.643 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.50
13 0.106 0.508 0.740- 7 1.49
14 0.317 0.537 0.870- 7 1.48
15 0.436 0.724 0.328- 8 1.50
16 0.666 0.685 0.255- 8 1.49
17 0.619 0.708 0.491- 8 1.50
18 0.261 0.633 0.550- 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)
0.455735030 0.267833770 0.489865280
0.534534090 0.494968230 0.368006370
0.303461330 0.352182420 0.698892060
0.311164680 0.618793070 0.632370390
0.323423580 0.238842310 0.581771340
0.583451310 0.350794540 0.429768990
0.255402530 0.504108940 0.738415510
0.565308550 0.657041870 0.361132750
0.341175330 0.107900110 0.648696440
0.206522470 0.239593630 0.489878380
0.642835440 0.269594220 0.319698090
0.683074100 0.376132080 0.538409720
0.106409910 0.507563070 0.740317850
0.316568460 0.536921600 0.869517570
0.435786890 0.724155920 0.327959080
0.665721370 0.685170110 0.254856290
0.618815760 0.708127660 0.491107510
0.260695350 0.632794540 0.550394010
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)
0.45573503 0.26783377 0.48986528
0.53453409 0.49496823 0.36800637
0.30346133 0.35218242 0.69889206
0.31116468 0.61879307 0.63237039
0.32342358 0.23884231 0.58177134
0.58345131 0.35079454 0.42976899
0.25540253 0.50410894 0.73841551
0.56530855 0.65704187 0.36113275
0.34117533 0.10790011 0.64869644
0.20652247 0.23959363 0.48987838
0.64283544 0.26959422 0.31969809
0.68307410 0.37613208 0.53840972
0.10640991 0.50756307 0.74031785
0.31656846 0.53692160 0.86951757
0.43578689 0.72415592 0.32795908
0.66572137 0.68517011 0.25485629
0.61881576 0.70812766 0.49110751
0.26069535 0.63279454 0.55039401
position of ions in cartesian coordinates (Angst):
4.55735030 2.67833770 4.89865280
5.34534090 4.94968230 3.68006370
3.03461330 3.52182420 6.98892060
3.11164680 6.18793070 6.32370390
3.23423580 2.38842310 5.81771340
5.83451310 3.50794540 4.29768990
2.55402530 5.04108940 7.38415510
5.65308550 6.57041870 3.61132750
3.41175330 1.07900110 6.48696440
2.06522470 2.39593630 4.89878380
6.42835440 2.69594220 3.19698090
6.83074100 3.76132080 5.38409720
1.06409910 5.07563070 7.40317850
3.16568460 5.36921600 8.69517570
4.35786890 7.24155920 3.27959080
6.65721370 6.85170110 2.54856290
6.18815760 7.08127660 4.91107510
2.60695350 6.32794540 5.50394010
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3630504E+03 (-0.1432323E+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 = 843.39052906
-Hartree energ DENC = -2638.35276939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76832287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01115386
eigenvalues EBANDS = -274.49164814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.05040625 eV
energy without entropy = 363.03925239 energy(sigma->0) = 363.04668830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3617594E+03 (-0.3506175E+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 = 843.39052906
-Hartree energ DENC = -2638.35276939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76832287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00482412
eigenvalues EBANDS = -636.24469818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.29102647 eV
energy without entropy = 1.28620236 energy(sigma->0) = 1.28941843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9721360E+02 (-0.9688179E+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 = 843.39052906
-Hartree energ DENC = -2638.35276939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76832287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02357956
eigenvalues EBANDS = -733.47705603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.92257594 eV
energy without entropy = -95.94615549 energy(sigma->0) = -95.93043579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4359828E+01 (-0.4347991E+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 = 843.39052906
-Hartree energ DENC = -2638.35276939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76832287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02705412
eigenvalues EBANDS = -737.84035848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28240383 eV
energy without entropy = -100.30945795 energy(sigma->0) = -100.29142187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8601922E-01 (-0.8598657E-01)
number of electron 50.0000047 magnetization
augmentation part 2.6723893 magnetization
Broyden mixing:
rms(total) = 0.22217E+01 rms(broyden)= 0.22207E+01
rms(prec ) = 0.27338E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2638.35276939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76832287
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02680422
eigenvalues EBANDS = -737.92612780
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36842305 eV
energy without entropy = -100.39522727 energy(sigma->0) = -100.37735779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8645652E+01 (-0.3120378E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1085236 magnetization
Broyden mixing:
rms(total) = 0.11690E+01 rms(broyden)= 0.11686E+01
rms(prec ) = 0.13038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1653
1.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2741.76687026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53824900
PAW double counting = 3103.80887517 -3042.22251385
entropy T*S EENTRO = 0.02657796
eigenvalues EBANDS = -631.13276924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72277095 eV
energy without entropy = -91.74934891 energy(sigma->0) = -91.73163027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8407424E+00 (-0.1785837E+00)
number of electron 50.0000044 magnetization
augmentation part 2.0232047 magnetization
Broyden mixing:
rms(total) = 0.48402E+00 rms(broyden)= 0.48395E+00
rms(prec ) = 0.59205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2614
1.1317 1.3911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2768.07590203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63204302
PAW double counting = 4722.06214228 -4660.58318253
entropy T*S EENTRO = 0.02554015
eigenvalues EBANDS = -605.96834972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88202858 eV
energy without entropy = -90.90756873 energy(sigma->0) = -90.89054197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3926983E+00 (-0.5616342E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0449886 magnetization
Broyden mixing:
rms(total) = 0.16855E+00 rms(broyden)= 0.16853E+00
rms(prec ) = 0.23152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4654
2.1908 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2783.47401380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89304821
PAW double counting = 5440.18644738 -5378.71226041
entropy T*S EENTRO = 0.02502396
eigenvalues EBANDS = -591.43325586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48933027 eV
energy without entropy = -90.51435423 energy(sigma->0) = -90.49767159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9137753E-01 (-0.1303671E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0487074 magnetization
Broyden mixing:
rms(total) = 0.43545E-01 rms(broyden)= 0.43524E-01
rms(prec ) = 0.88620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5124
2.3817 1.1095 1.1095 1.4487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2799.53821660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92033407
PAW double counting = 5739.35268612 -5677.93227063
entropy T*S EENTRO = 0.02457934
eigenvalues EBANDS = -576.25074531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39795274 eV
energy without entropy = -90.42253208 energy(sigma->0) = -90.40614585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6854560E-02 (-0.4517250E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0386127 magnetization
Broyden mixing:
rms(total) = 0.32961E-01 rms(broyden)= 0.32946E-01
rms(prec ) = 0.58275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5130
2.1927 2.1927 0.9225 1.1287 1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2807.81971546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27576144
PAW double counting = 5776.64361251 -5715.23796218
entropy T*S EENTRO = 0.02431949
eigenvalues EBANDS = -568.30279425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39109818 eV
energy without entropy = -90.41541767 energy(sigma->0) = -90.39920468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4630712E-02 (-0.8315432E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0428028 magnetization
Broyden mixing:
rms(total) = 0.12135E-01 rms(broyden)= 0.12125E-01
rms(prec ) = 0.33428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5223
2.6386 2.1668 1.0422 1.0422 1.1220 1.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2809.12577601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22614561
PAW double counting = 5721.04704963 -5659.60547876
entropy T*S EENTRO = 0.02447832
eigenvalues EBANDS = -566.98782794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39572889 eV
energy without entropy = -90.42020722 energy(sigma->0) = -90.40388833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2614049E-02 (-0.3842275E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0429278 magnetization
Broyden mixing:
rms(total) = 0.10646E-01 rms(broyden)= 0.10644E-01
rms(prec ) = 0.22919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6004
2.8342 2.7790 1.2235 1.2235 0.9779 1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2811.96777421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32410362
PAW double counting = 5728.26286598 -5666.81664455
entropy T*S EENTRO = 0.02429591
eigenvalues EBANDS = -564.25086996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39834294 eV
energy without entropy = -90.42263885 energy(sigma->0) = -90.40644158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.4731042E-02 (-0.1874062E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0436484 magnetization
Broyden mixing:
rms(total) = 0.87502E-02 rms(broyden)= 0.87477E-02
rms(prec ) = 0.14468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6798
3.4888 2.3516 2.3516 0.9355 1.1139 1.1139 1.0417 1.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2813.33400164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31295658
PAW double counting = 5706.55471401 -5645.09622926
entropy T*S EENTRO = 0.02405436
eigenvalues EBANDS = -562.89024829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40307398 eV
energy without entropy = -90.42712834 energy(sigma->0) = -90.41109210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3046455E-02 (-0.1015261E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0416565 magnetization
Broyden mixing:
rms(total) = 0.42253E-02 rms(broyden)= 0.42233E-02
rms(prec ) = 0.75723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
4.8608 2.6557 2.3025 0.9179 1.2240 1.1386 1.1386 1.0521 1.0521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2814.61442842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36102593
PAW double counting = 5724.82519768 -5663.37045619
entropy T*S EENTRO = 0.02407906
eigenvalues EBANDS = -561.65721875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40612044 eV
energy without entropy = -90.43019950 energy(sigma->0) = -90.41414679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2189647E-02 (-0.3282066E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0415764 magnetization
Broyden mixing:
rms(total) = 0.23112E-02 rms(broyden)= 0.23102E-02
rms(prec ) = 0.42390E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8831
5.7293 2.7493 2.2773 1.8149 1.0534 1.0534 1.1187 1.1187 0.9286 0.9870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2814.85866639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35325634
PAW double counting = 5718.52268346 -5657.06719632
entropy T*S EENTRO = 0.02407401
eigenvalues EBANDS = -561.40814144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40831009 eV
energy without entropy = -90.43238409 energy(sigma->0) = -90.41633476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1438907E-02 (-0.1910230E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0422727 magnetization
Broyden mixing:
rms(total) = 0.15425E-02 rms(broyden)= 0.15418E-02
rms(prec ) = 0.25594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8844
6.0492 2.8997 2.5041 1.8456 1.0623 1.0623 1.1378 1.1378 1.1932 0.9513
0.8852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2814.81544799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34391825
PAW double counting = 5716.72105143 -5655.26445590
entropy T*S EENTRO = 0.02406539
eigenvalues EBANDS = -561.44456043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40974899 eV
energy without entropy = -90.43381438 energy(sigma->0) = -90.41777079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5909684E-03 (-0.5733150E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0421813 magnetization
Broyden mixing:
rms(total) = 0.86881E-03 rms(broyden)= 0.86861E-03
rms(prec ) = 0.13443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0217
6.7739 3.7479 2.6610 2.2449 1.7164 1.0659 1.0659 1.1042 1.1042 0.9215
0.9275 0.9275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2814.85339265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34443841
PAW double counting = 5718.62401348 -5657.16812661
entropy T*S EENTRO = 0.02405525
eigenvalues EBANDS = -561.40700810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41033996 eV
energy without entropy = -90.43439521 energy(sigma->0) = -90.41835838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2971356E-03 (-0.5609738E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0419505 magnetization
Broyden mixing:
rms(total) = 0.97129E-03 rms(broyden)= 0.97082E-03
rms(prec ) = 0.12663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
7.0005 3.8592 2.5526 2.2085 1.5158 1.0729 1.0729 0.9319 0.9760 1.1093
1.1093 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2814.82673576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34241032
PAW double counting = 5719.09041345 -5657.63468309
entropy T*S EENTRO = 0.02403563
eigenvalues EBANDS = -561.43175790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41063710 eV
energy without entropy = -90.43467272 energy(sigma->0) = -90.41864897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2845682E-04 (-0.9132457E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0420455 magnetization
Broyden mixing:
rms(total) = 0.37132E-03 rms(broyden)= 0.37105E-03
rms(prec ) = 0.55174E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9569
7.3053 3.9664 2.5560 2.3611 1.5542 1.1594 1.1594 1.1340 0.9387 0.9387
1.1248 1.1248 1.0368 1.0368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2814.80985407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34129754
PAW double counting = 5718.17007452 -5656.71402108
entropy T*S EENTRO = 0.02403463
eigenvalues EBANDS = -561.44787735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41066555 eV
energy without entropy = -90.43470018 energy(sigma->0) = -90.41867710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6552257E-04 (-0.1085840E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0420679 magnetization
Broyden mixing:
rms(total) = 0.26125E-03 rms(broyden)= 0.26095E-03
rms(prec ) = 0.36473E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0437
7.6163 4.7042 2.7380 2.7380 1.9947 1.5784 1.0566 1.0566 1.0529 1.0529
1.1188 1.1188 0.9518 0.9518 0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2814.80737089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34145141
PAW double counting = 5718.18273421 -5656.72668299
entropy T*S EENTRO = 0.02404282
eigenvalues EBANDS = -561.45058590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41073108 eV
energy without entropy = -90.43477390 energy(sigma->0) = -90.41874535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3508579E-04 (-0.6288394E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0420553 magnetization
Broyden mixing:
rms(total) = 0.29072E-03 rms(broyden)= 0.29065E-03
rms(prec ) = 0.37350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9836
7.7026 4.8063 2.8847 2.5154 2.0789 1.5114 1.0816 1.0816 1.0495 1.0495
1.1259 1.1259 0.9652 0.9652 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2814.80288347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34144007
PAW double counting = 5718.23650286 -5656.78047510
entropy T*S EENTRO = 0.02404474
eigenvalues EBANDS = -561.45507554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41076616 eV
energy without entropy = -90.43481091 energy(sigma->0) = -90.41878108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2708810E-05 (-0.9268802E-07)
number of electron 50.0000044 magnetization
augmentation part 2.0420553 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.39052906
-Hartree energ DENC = -2814.80567661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34162809
PAW double counting = 5718.37087758 -5656.91489852
entropy T*S EENTRO = 0.02404101
eigenvalues EBANDS = -561.45242067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41076887 eV
energy without entropy = -90.43480988 energy(sigma->0) = -90.41878254
--------------------------------------------------------------------------------------------------------
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 -79.7171 2 -79.6157 3 -79.6223 4 -79.6266 5 -93.1081
6 -93.1128 7 -92.9405 8 -92.7080 9 -39.6824 10 -39.6635
11 -39.5998 12 -39.6182 13 -39.5265 14 -39.5937 15 -39.6864
16 -39.6537 17 -39.6042 18 -43.9535
E-fermi : -5.7873 XC(G=0): -2.6728 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1912 2.00000
2 -23.9742 2.00000
3 -23.6229 2.00000
4 -23.3288 2.00000
5 -14.1155 2.00000
6 -13.3273 2.00000
7 -12.5366 2.00000
8 -11.5737 2.00000
9 -10.4695 2.00000
10 -9.8125 2.00000
11 -9.4492 2.00000
12 -9.1414 2.00000
13 -8.9881 2.00000
14 -8.7424 2.00000
15 -8.2857 2.00000
16 -8.0772 2.00000
17 -7.8856 2.00000
18 -7.6458 2.00000
19 -7.2278 2.00000
20 -6.7814 2.00000
21 -6.6663 2.00000
22 -6.4400 2.00004
23 -6.4099 2.00010
24 -6.0858 2.05599
25 -5.9326 1.93742
26 -0.1198 0.00000
27 0.1692 0.00000
28 0.5939 0.00000
29 0.6662 0.00000
30 0.6791 0.00000
31 1.0987 0.00000
32 1.4904 0.00000
33 1.5507 0.00000
34 1.6472 0.00000
35 1.6757 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1916 2.00000
2 -23.9748 2.00000
3 -23.6233 2.00000
4 -23.3293 2.00000
5 -14.1158 2.00000
6 -13.3276 2.00000
7 -12.5371 2.00000
8 -11.5744 2.00000
9 -10.4684 2.00000
10 -9.8136 2.00000
11 -9.4511 2.00000
12 -9.1407 2.00000
13 -8.9881 2.00000
14 -8.7434 2.00000
15 -8.2864 2.00000
16 -8.0774 2.00000
17 -7.8863 2.00000
18 -7.6459 2.00000
19 -7.2292 2.00000
20 -6.7829 2.00000
21 -6.6671 2.00000
22 -6.4419 2.00004
23 -6.4113 2.00009
24 -6.0796 2.05867
25 -5.9398 1.95949
26 0.0013 0.00000
27 0.2592 0.00000
28 0.5209 0.00000
29 0.6163 0.00000
30 0.7366 0.00000
31 0.9506 0.00000
32 1.2098 0.00000
33 1.4829 0.00000
34 1.6815 0.00000
35 1.7801 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1917 2.00000
2 -23.9747 2.00000
3 -23.6234 2.00000
4 -23.3292 2.00000
5 -14.1155 2.00000
6 -13.3276 2.00000
7 -12.5376 2.00000
8 -11.5741 2.00000
9 -10.4673 2.00000
10 -9.8144 2.00000
11 -9.4522 2.00000
12 -9.1412 2.00000
13 -8.9872 2.00000
14 -8.7401 2.00000
15 -8.2866 2.00000
16 -8.0826 2.00000
17 -7.8875 2.00000
18 -7.6479 2.00000
19 -7.2279 2.00000
20 -6.7811 2.00000
21 -6.6669 2.00000
22 -6.4411 2.00004
23 -6.4079 2.00010
24 -6.0874 2.05527
25 -5.9296 1.92762
26 -0.0958 0.00000
27 0.2620 0.00000
28 0.5320 0.00000
29 0.6187 0.00000
30 0.8991 0.00000
31 1.0207 0.00000
32 1.1164 0.00000
33 1.5575 0.00000
34 1.6193 0.00000
35 1.6715 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1918 2.00000
2 -23.9748 2.00000
3 -23.6233 2.00000
4 -23.3292 2.00000
5 -14.1159 2.00000
6 -13.3274 2.00000
7 -12.5373 2.00000
8 -11.5742 2.00000
9 -10.4696 2.00000
10 -9.8129 2.00000
11 -9.4500 2.00000
12 -9.1428 2.00000
13 -8.9875 2.00000
14 -8.7436 2.00000
15 -8.2842 2.00000
16 -8.0782 2.00000
17 -7.8860 2.00000
18 -7.6479 2.00000
19 -7.2300 2.00000
20 -6.7799 2.00000
21 -6.6669 2.00000
22 -6.4409 2.00004
23 -6.4109 2.00010
24 -6.0872 2.05538
25 -5.9331 1.93912
26 -0.1017 0.00000
27 0.2044 0.00000
28 0.5376 0.00000
29 0.6381 0.00000
30 0.8365 0.00000
31 1.0768 0.00000
32 1.2876 0.00000
33 1.4758 0.00000
34 1.5442 0.00000
35 1.7340 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1918 2.00000
2 -23.9747 2.00000
3 -23.6233 2.00000
4 -23.3293 2.00000
5 -14.1155 2.00000
6 -13.3276 2.00000
7 -12.5378 2.00000
8 -11.5743 2.00000
9 -10.4660 2.00000
10 -9.8150 2.00000
11 -9.4536 2.00000
12 -9.1399 2.00000
13 -8.9866 2.00000
14 -8.7408 2.00000
15 -8.2867 2.00000
16 -8.0823 2.00000
17 -7.8877 2.00000
18 -7.6472 2.00000
19 -7.2286 2.00000
20 -6.7819 2.00000
21 -6.6666 2.00000
22 -6.4416 2.00004
23 -6.4092 2.00010
24 -6.0804 2.05831
25 -5.9361 1.94851
26 0.0210 0.00000
27 0.3137 0.00000
28 0.4929 0.00000
29 0.6965 0.00000
30 0.8057 0.00000
31 1.0065 0.00000
32 1.1825 0.00000
33 1.3073 0.00000
34 1.4160 0.00000
35 1.6782 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1917 2.00000
2 -23.9746 2.00000
3 -23.6233 2.00000
4 -23.3292 2.00000
5 -14.1156 2.00000
6 -13.3273 2.00000
7 -12.5380 2.00000
8 -11.5740 2.00000
9 -10.4670 2.00000
10 -9.8143 2.00000
11 -9.4525 2.00000
12 -9.1422 2.00000
13 -8.9858 2.00000
14 -8.7410 2.00000
15 -8.2846 2.00000
16 -8.0830 2.00000
17 -7.8872 2.00000
18 -7.6493 2.00000
19 -7.2294 2.00000
20 -6.7790 2.00000
21 -6.6666 2.00000
22 -6.4413 2.00004
23 -6.4083 2.00010
24 -6.0881 2.05496
25 -5.9293 1.92642
26 -0.0992 0.00000
27 0.2608 0.00000
28 0.6370 0.00000
29 0.6490 0.00000
30 0.8460 0.00000
31 1.0187 0.00000
32 1.2741 0.00000
33 1.3610 0.00000
34 1.5350 0.00000
35 1.6522 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1917 2.00000
2 -23.9747 2.00000
3 -23.6233 2.00000
4 -23.3293 2.00000
5 -14.1159 2.00000
6 -13.3274 2.00000
7 -12.5373 2.00000
8 -11.5742 2.00000
9 -10.4683 2.00000
10 -9.8134 2.00000
11 -9.4512 2.00000
12 -9.1414 2.00000
13 -8.9869 2.00000
14 -8.7443 2.00000
15 -8.2845 2.00000
16 -8.0779 2.00000
17 -7.8861 2.00000
18 -7.6471 2.00000
19 -7.2305 2.00000
20 -6.7808 2.00000
21 -6.6667 2.00000
22 -6.4420 2.00004
23 -6.4120 2.00009
24 -6.0801 2.05844
25 -5.9396 1.95906
26 -0.0066 0.00000
27 0.2562 0.00000
28 0.6075 0.00000
29 0.6447 0.00000
30 0.7848 0.00000
31 1.0571 0.00000
32 1.2227 0.00000
33 1.3347 0.00000
34 1.4839 0.00000
35 1.7140 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1913 2.00000
2 -23.9744 2.00000
3 -23.6229 2.00000
4 -23.3288 2.00000
5 -14.1155 2.00000
6 -13.3271 2.00000
7 -12.5378 2.00000
8 -11.5737 2.00000
9 -10.4655 2.00000
10 -9.8146 2.00000
11 -9.4536 2.00000
12 -9.1406 2.00000
13 -8.9850 2.00000
14 -8.7412 2.00000
15 -8.2843 2.00000
16 -8.0823 2.00000
17 -7.8871 2.00000
18 -7.6481 2.00000
19 -7.2294 2.00000
20 -6.7795 2.00000
21 -6.6657 2.00000
22 -6.4413 2.00004
23 -6.4093 2.00010
24 -6.0804 2.05834
25 -5.9353 1.94590
26 0.0096 0.00000
27 0.2923 0.00000
28 0.5299 0.00000
29 0.7542 0.00000
30 0.8967 0.00000
31 1.0898 0.00000
32 1.1983 0.00000
33 1.3253 0.00000
34 1.3828 0.00000
35 1.6647 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
13.687 -16.771 -0.027 -0.016 0.002 0.034 0.020 -0.002
-16.771 20.580 0.034 0.020 -0.002 -0.043 -0.025 0.003
-0.027 0.034 -10.252 0.026 -0.049 12.664 -0.035 0.066
-0.016 0.020 0.026 -10.265 0.068 -0.035 12.682 -0.091
0.002 -0.002 -0.049 0.068 -10.340 0.066 -0.091 12.781
0.034 -0.043 12.664 -0.035 0.066 -15.563 0.047 -0.088
0.020 -0.025 -0.035 12.682 -0.091 0.047 -15.587 0.122
-0.002 0.003 0.066 -0.091 12.781 -0.088 0.122 -15.721
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.092 0.054 -0.008 0.037 0.022 -0.003
0.582 0.140 0.086 0.051 -0.006 0.016 0.010 -0.001
0.092 0.086 2.278 -0.052 0.100 0.281 -0.036 0.067
0.054 0.051 -0.052 2.308 -0.140 -0.036 0.300 -0.094
-0.008 -0.006 0.100 -0.140 2.455 0.067 -0.094 0.401
0.037 0.016 0.281 -0.036 0.067 0.039 -0.010 0.019
0.022 0.010 -0.036 0.300 -0.094 -0.010 0.045 -0.026
-0.003 -0.001 0.067 -0.094 0.401 0.019 -0.026 0.074
------------------------ 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 -90.49242 867.82024 66.06062 58.08548 -129.04192 -593.41398
Hartree 678.08026 1331.33763 805.39480 24.84308 -65.61293 -444.09994
E(xc) -204.25656 -203.58324 -204.13310 0.09816 -0.18176 -0.20405
Local -1174.72813 -2760.93908 -1448.28831 -79.74307 185.64741 1034.06757
n-local 15.97277 16.25226 16.99858 -0.13850 -0.29576 0.50071
augment 7.81179 7.00192 6.97342 -0.08853 0.45587 -0.19963
Kinetic 756.80531 731.61993 746.04189 -3.16075 8.96285 3.21985
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2739372 -2.9572837 -3.4190369 -0.1041285 -0.0662335 -0.1294669
in kB -5.2454279 -4.7380929 -5.4779035 -0.1668323 -0.1061179 -0.2074290
external PRESSURE = -5.1538081 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
-----------------------------------------------------------------------------------------------
-.345E+02 0.150E+03 0.556E+02 0.353E+02 -.161E+03 -.620E+02 -.658E+00 0.110E+02 0.643E+01 0.263E-03 -.529E-03 -.996E-04
-.152E+02 -.418E+02 0.126E+03 -.442E+00 0.383E+02 -.137E+03 0.157E+02 0.338E+01 0.110E+02 0.429E-03 0.213E-03 0.401E-03
0.460E+02 0.824E+02 -.152E+03 -.402E+02 -.898E+02 0.167E+03 -.568E+01 0.726E+01 -.156E+02 -.191E-03 -.335E-03 0.489E-03
-.533E+01 -.177E+03 -.195E+02 0.369E+02 0.194E+03 0.332E+02 -.315E+02 -.168E+02 -.138E+02 0.434E-03 0.884E-03 0.234E-03
0.938E+02 0.145E+03 0.429E+01 -.963E+02 -.148E+03 -.482E+01 0.249E+01 0.282E+01 0.555E+00 -.301E-03 0.638E-04 0.548E-03
-.154E+03 0.663E+02 0.298E+02 0.158E+03 -.669E+02 -.299E+02 -.402E+01 0.700E+00 0.297E-01 0.536E-03 -.843E-03 0.284E-03
0.942E+02 -.485E+02 -.135E+03 -.964E+02 0.501E+02 0.137E+03 0.213E+01 -.150E+01 -.191E+01 0.104E-03 -.251E-03 -.141E-03
-.492E+02 -.141E+03 0.438E+02 0.501E+02 0.144E+03 -.438E+02 -.107E+01 -.320E+01 0.114E+00 0.144E-03 0.108E-02 0.295E-04
0.285E+01 0.458E+02 -.206E+02 -.246E+01 -.487E+02 0.221E+02 -.394E+00 0.286E+01 -.146E+01 -.689E-04 -.118E-03 0.346E-04
0.437E+02 0.160E+02 0.277E+02 -.462E+02 -.161E+02 -.296E+02 0.247E+01 -.467E-02 0.197E+01 -.106E-03 -.486E-04 -.118E-05
-.294E+02 0.288E+02 0.347E+02 0.306E+02 -.305E+02 -.370E+02 -.126E+01 0.172E+01 0.234E+01 0.816E-04 -.124E-03 0.178E-04
-.439E+02 0.137E+01 -.273E+02 0.459E+02 -.883E+00 0.295E+02 -.207E+01 -.523E+00 -.226E+01 0.844E-04 -.537E-04 0.127E-04
0.493E+02 -.619E+01 -.138E+02 -.524E+02 0.624E+01 0.138E+02 0.313E+01 -.778E-01 -.527E-01 -.793E-04 0.301E-05 0.187E-04
-.771E+01 -.140E+02 -.469E+02 0.903E+01 0.148E+02 0.497E+02 -.134E+01 -.714E+00 -.285E+01 -.793E-05 0.441E-04 0.485E-04
0.243E+02 -.298E+02 0.193E+02 -.269E+02 0.312E+02 -.200E+02 0.265E+01 -.138E+01 0.695E+00 -.281E-04 0.150E-03 0.241E-04
-.289E+02 -.187E+02 0.298E+02 0.310E+02 0.193E+02 -.321E+02 -.210E+01 -.596E+00 0.222E+01 0.248E-04 0.114E-03 -.182E-04
-.239E+02 -.273E+02 -.240E+02 0.249E+02 0.283E+02 0.267E+02 -.109E+01 -.106E+01 -.270E+01 -.275E-04 0.104E-03 -.687E-05
0.564E+02 -.335E+02 0.764E+02 -.604E+02 0.348E+02 -.833E+02 0.410E+01 -.138E+01 0.699E+01 0.474E-04 0.774E-04 0.116E-03
-----------------------------------------------------------------------------------------------
0.185E+02 -.249E+01 0.836E+01 -.142E-13 -.163E-12 0.142E-13 -.185E+02 0.249E+01 -.836E+01 0.134E-02 0.432E-03 0.199E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55735 2.67834 4.89865 0.142049 0.045144 -0.037044
5.34534 4.94968 3.68006 0.063375 -0.113447 0.033260
3.03461 3.52182 6.98892 0.075507 -0.175379 -0.114192
3.11165 6.18793 6.32370 -0.019968 -0.018004 -0.094160
3.23424 2.38842 5.81771 0.028393 0.116491 0.027723
5.83451 3.50795 4.29769 0.043837 0.053089 -0.024277
2.55403 5.04109 7.38416 -0.064900 0.167756 0.004748
5.65309 6.57042 3.61133 -0.133337 0.040308 0.103537
3.41175 1.07900 6.48696 0.001839 -0.057669 0.034385
2.06522 2.39594 4.89878 -0.095700 -0.009374 -0.006996
6.42835 2.69594 3.19698 -0.068367 0.024209 0.066158
6.83074 3.76132 5.38410 -0.060391 -0.034632 -0.012636
1.06410 5.07563 7.40318 -0.022734 -0.028224 0.033905
3.16568 5.36922 8.69518 -0.009646 0.009242 -0.028354
4.35787 7.24156 3.27959 0.091801 0.017840 0.024920
6.65721 6.85170 2.54856 0.014513 0.005887 -0.086754
6.18816 7.08128 4.91108 -0.045167 -0.040070 -0.033144
2.60695 6.32795 5.50394 0.058895 -0.003166 0.108920
-----------------------------------------------------------------------------------
total drift: 0.000799 -0.000716 0.001664
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4107688714 eV
energy without entropy= -90.4348098777 energy(sigma->0) = -90.41878254
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.984 0.004 4.221
2 1.235 2.971 0.005 4.211
3 1.236 2.976 0.005 4.217
4 1.245 2.942 0.010 4.198
5 0.670 0.958 0.311 1.940
6 0.668 0.954 0.308 1.931
7 0.675 0.962 0.300 1.937
8 0.687 0.976 0.202 1.865
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 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 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 158.983
User time (sec): 158.183
System time (sec): 0.800
Elapsed time (sec): 159.149
Maximum memory used (kb): 891172.
Average memory used (kb): N/A
Minor page faults: 148613
Major page faults: 0
Voluntary context switches: 3553