./iterations/neb0_image02_iter179_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 04:50:18
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 0.464 0.254 0.491- 6 1.64 5 1.64
2 0.529 0.486 0.370- 6 1.64 8 1.65
3 0.319 0.361 0.692- 5 1.65 7 1.65
4 0.267 0.615 0.602- 18 0.97 7 1.65
5 0.328 0.239 0.582- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.507 0.726- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.552 0.649 0.362- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.338 0.111 0.656- 5 1.49
10 0.209 0.242 0.492- 5 1.49
11 0.647 0.266 0.319- 6 1.49
12 0.684 0.373 0.538- 6 1.49
13 0.104 0.491 0.742- 7 1.49
14 0.318 0.557 0.850- 7 1.49
15 0.424 0.714 0.319- 8 1.49
16 0.660 0.681 0.265- 8 1.49
17 0.590 0.702 0.497- 8 1.50
18 0.341 0.678 0.599- 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)
0.463926450 0.253997480 0.490718140
0.528800770 0.486194710 0.369811780
0.319024340 0.361242500 0.692303110
0.267269310 0.614694480 0.602079690
0.328315820 0.239459100 0.582031560
0.586007140 0.344467210 0.429781360
0.250736740 0.507410610 0.726277650
0.551516910 0.649225570 0.361773440
0.337987050 0.110816090 0.656334770
0.209255720 0.241658170 0.491892170
0.646656550 0.266498040 0.318645890
0.684279030 0.373412640 0.538436860
0.103660340 0.491234740 0.742028620
0.317822840 0.556796010 0.850012030
0.424243980 0.714236880 0.318668350
0.659927890 0.681058560 0.264603940
0.590154990 0.702012100 0.496589520
0.340500240 0.678103040 0.599069280
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)
0.46392645 0.25399748 0.49071814
0.52880077 0.48619471 0.36981178
0.31902434 0.36124250 0.69230311
0.26726931 0.61469448 0.60207969
0.32831582 0.23945910 0.58203156
0.58600714 0.34446721 0.42978136
0.25073674 0.50741061 0.72627765
0.55151691 0.64922557 0.36177344
0.33798705 0.11081609 0.65633477
0.20925572 0.24165817 0.49189217
0.64665655 0.26649804 0.31864589
0.68427903 0.37341264 0.53843686
0.10366034 0.49123474 0.74202862
0.31782284 0.55679601 0.85001203
0.42424398 0.71423688 0.31866835
0.65992789 0.68105856 0.26460394
0.59015499 0.70201210 0.49658952
0.34050024 0.67810304 0.59906928
position of ions in cartesian coordinates (Angst):
4.63926450 2.53997480 4.90718140
5.28800770 4.86194710 3.69811780
3.19024340 3.61242500 6.92303110
2.67269310 6.14694480 6.02079690
3.28315820 2.39459100 5.82031560
5.86007140 3.44467210 4.29781360
2.50736740 5.07410610 7.26277650
5.51516910 6.49225570 3.61773440
3.37987050 1.10816090 6.56334770
2.09255720 2.41658170 4.91892170
6.46656550 2.66498040 3.18645890
6.84279030 3.73412640 5.38436860
1.03660340 4.91234740 7.42028620
3.17822840 5.56796010 8.50012030
4.24243980 7.14236880 3.18668350
6.59927890 6.81058560 2.64603940
5.90154990 7.02012100 4.96589520
3.40500240 6.78103040 5.99069280
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 : 624
total energy-change (2. order) : 0.3666177E+03 (-0.1429363E+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 = 858.08881959
-Hartree energ DENC = -2653.00789280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00341785
eigenvalues EBANDS = -271.00261176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.61772439 eV
energy without entropy = 366.61430654 energy(sigma->0) = 366.61658510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3648349E+03 (-0.3535168E+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 = 858.08881959
-Hartree energ DENC = -2653.00789280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00994775
eigenvalues EBANDS = -635.84408866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78277739 eV
energy without entropy = 1.77282964 energy(sigma->0) = 1.77946147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9762174E+02 (-0.9728866E+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 = 858.08881959
-Hartree energ DENC = -2653.00789280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02035381
eigenvalues EBANDS = -733.47623573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.83896362 eV
energy without entropy = -95.85931743 energy(sigma->0) = -95.84574823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4379715E+01 (-0.4369925E+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 = 858.08881959
-Hartree energ DENC = -2653.00789280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02738828
eigenvalues EBANDS = -737.86298529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21867871 eV
energy without entropy = -100.24606699 energy(sigma->0) = -100.22780814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8433569E-01 (-0.8430882E-01)
number of electron 50.0000066 magnetization
augmentation part 2.6728541 magnetization
Broyden mixing:
rms(total) = 0.22192E+01 rms(broyden)= 0.22182E+01
rms(prec ) = 0.27308E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2653.00789280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81117352
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02698577
eigenvalues EBANDS = -737.94691847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30301440 eV
energy without entropy = -100.33000017 energy(sigma->0) = -100.31200966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8634833E+01 (-0.3108083E+01)
number of electron 50.0000060 magnetization
augmentation part 2.1092586 magnetization
Broyden mixing:
rms(total) = 0.11694E+01 rms(broyden)= 0.11690E+01
rms(prec ) = 0.13021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2756.14008473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57892774
PAW double counting = 3100.37484264 -3038.78933304
entropy T*S EENTRO = 0.02330421
eigenvalues EBANDS = -631.43980859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66818099 eV
energy without entropy = -91.69148520 energy(sigma->0) = -91.67594906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8092627E+00 (-0.1836809E+00)
number of electron 50.0000059 magnetization
augmentation part 2.0213876 magnetization
Broyden mixing:
rms(total) = 0.48422E+00 rms(broyden)= 0.48415E+00
rms(prec ) = 0.59064E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2560
1.1454 1.3666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2782.24027794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65976473
PAW double counting = 4720.12851922 -4658.65062556
entropy T*S EENTRO = 0.02208979
eigenvalues EBANDS = -606.50235934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85891829 eV
energy without entropy = -90.88100808 energy(sigma->0) = -90.86628156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3796918E+00 (-0.5509514E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0451464 magnetization
Broyden mixing:
rms(total) = 0.17009E+00 rms(broyden)= 0.17007E+00
rms(prec ) = 0.23120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.2028 1.0985 1.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2796.97699763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88121441
PAW double counting = 5420.74630268 -5359.26750106
entropy T*S EENTRO = 0.02155961
eigenvalues EBANDS = -592.60777525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47922644 eV
energy without entropy = -90.50078605 energy(sigma->0) = -90.48641298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8712987E-01 (-0.1372750E-01)
number of electron 50.0000059 magnetization
augmentation part 2.0484054 magnetization
Broyden mixing:
rms(total) = 0.42990E-01 rms(broyden)= 0.42967E-01
rms(prec ) = 0.85382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
2.3934 1.1045 1.1045 1.5257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2813.09740323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92404017
PAW double counting = 5733.38176477 -5671.95930754
entropy T*S EENTRO = 0.02129541
eigenvalues EBANDS = -577.38645694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39209657 eV
energy without entropy = -90.41339198 energy(sigma->0) = -90.39919504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5449441E-02 (-0.4982584E-02)
number of electron 50.0000059 magnetization
augmentation part 2.0374473 magnetization
Broyden mixing:
rms(total) = 0.33073E-01 rms(broyden)= 0.33058E-01
rms(prec ) = 0.55005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
2.2497 2.2497 0.9199 1.1216 1.1216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2821.98776653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30090257
PAW double counting = 5770.39460648 -5708.98715140
entropy T*S EENTRO = 0.02095297
eigenvalues EBANDS = -568.85216202
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38664713 eV
energy without entropy = -90.40760011 energy(sigma->0) = -90.39363146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3525160E-02 (-0.7674278E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0403219 magnetization
Broyden mixing:
rms(total) = 0.12606E-01 rms(broyden)= 0.12604E-01
rms(prec ) = 0.31908E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5449
2.6648 2.0019 1.0671 1.1052 1.2153 1.2153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2822.52123033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22819173
PAW double counting = 5715.06658822 -5653.62475085
entropy T*S EENTRO = 0.02101254
eigenvalues EBANDS = -568.28395440
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39017229 eV
energy without entropy = -90.41118483 energy(sigma->0) = -90.39717647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3128147E-02 (-0.7245281E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0444275 magnetization
Broyden mixing:
rms(total) = 0.13724E-01 rms(broyden)= 0.13714E-01
rms(prec ) = 0.24146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
2.6338 2.6338 0.9689 1.1387 1.1387 1.0440 1.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2825.03212654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30368861
PAW double counting = 5715.20392341 -5653.74954894
entropy T*S EENTRO = 0.02082740
eigenvalues EBANDS = -565.86403515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39330044 eV
energy without entropy = -90.41412783 energy(sigma->0) = -90.40024290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2540990E-02 (-0.1985469E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0424622 magnetization
Broyden mixing:
rms(total) = 0.82045E-02 rms(broyden)= 0.82022E-02
rms(prec ) = 0.15334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6407
3.3306 2.5309 2.0466 0.9305 1.0844 1.0844 1.0590 1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2826.01820422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29789575
PAW double counting = 5698.20609986 -5636.74984963
entropy T*S EENTRO = 0.02078134
eigenvalues EBANDS = -564.87653531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39584143 eV
energy without entropy = -90.41662276 energy(sigma->0) = -90.40276854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3175563E-02 (-0.1394533E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0410983 magnetization
Broyden mixing:
rms(total) = 0.69646E-02 rms(broyden)= 0.69621E-02
rms(prec ) = 0.10319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6950
4.2672 2.4359 2.4359 1.1503 1.1503 1.0561 0.8840 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2827.54878451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33957569
PAW double counting = 5709.29428983 -5647.83835586
entropy T*S EENTRO = 0.02067858
eigenvalues EBANDS = -563.39039152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39901699 eV
energy without entropy = -90.41969557 energy(sigma->0) = -90.40590985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1893486E-02 (-0.3351564E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0402612 magnetization
Broyden mixing:
rms(total) = 0.53029E-02 rms(broyden)= 0.53020E-02
rms(prec ) = 0.76129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7758
5.1191 2.6712 2.3741 1.4475 1.0510 1.0510 1.0761 1.0761 0.9459 0.9459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2828.05052659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35208709
PAW double counting = 5712.10441849 -5650.65059721
entropy T*S EENTRO = 0.02063729
eigenvalues EBANDS = -562.90090033
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40091048 eV
energy without entropy = -90.42154777 energy(sigma->0) = -90.40778957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1484788E-02 (-0.1041620E-03)
number of electron 50.0000059 magnetization
augmentation part 2.0426472 magnetization
Broyden mixing:
rms(total) = 0.39756E-02 rms(broyden)= 0.39700E-02
rms(prec ) = 0.54613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8327
5.8524 2.8064 2.5955 1.7541 1.0121 1.0121 1.1304 1.1304 1.0465 0.9587
0.8608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2827.89992375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33171701
PAW double counting = 5704.70314535 -5643.24419684
entropy T*S EENTRO = 0.02065261
eigenvalues EBANDS = -563.03776044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40239526 eV
energy without entropy = -90.42304788 energy(sigma->0) = -90.40927947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7165260E-03 (-0.1478542E-04)
number of electron 50.0000059 magnetization
augmentation part 2.0423742 magnetization
Broyden mixing:
rms(total) = 0.27794E-02 rms(broyden)= 0.27792E-02
rms(prec ) = 0.34861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8217
6.1732 2.8941 2.2513 2.2513 1.0345 1.0345 1.1634 1.1634 1.0161 1.0161
0.9316 0.9316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2827.99892452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33384614
PAW double counting = 5707.48404007 -5646.02656303
entropy T*S EENTRO = 0.02066125
eigenvalues EBANDS = -562.94014249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40311179 eV
energy without entropy = -90.42377304 energy(sigma->0) = -90.40999887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2914067E-03 (-0.9104909E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0421257 magnetization
Broyden mixing:
rms(total) = 0.94649E-03 rms(broyden)= 0.94504E-03
rms(prec ) = 0.13462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9380
7.0475 3.5073 2.4875 2.2809 1.5198 1.0525 1.0525 1.1846 1.1846 1.0415
1.0415 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2827.94945880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33031359
PAW double counting = 5708.17472856 -5646.71693973
entropy T*S EENTRO = 0.02064030
eigenvalues EBANDS = -562.98665791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40340320 eV
energy without entropy = -90.42404350 energy(sigma->0) = -90.41028330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1863628E-03 (-0.4227421E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0416631 magnetization
Broyden mixing:
rms(total) = 0.75202E-03 rms(broyden)= 0.75107E-03
rms(prec ) = 0.97163E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9087
7.2329 3.8973 2.5978 2.2231 1.5687 1.0546 1.0546 1.1176 1.1176 1.1082
1.1082 0.9590 0.8740 0.8088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2827.99692727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33331316
PAW double counting = 5710.68058660 -5649.22355326
entropy T*S EENTRO = 0.02062140
eigenvalues EBANDS = -562.94160098
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40358956 eV
energy without entropy = -90.42421096 energy(sigma->0) = -90.41046336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2974440E-04 (-0.3478379E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0417058 magnetization
Broyden mixing:
rms(total) = 0.55268E-03 rms(broyden)= 0.55263E-03
rms(prec ) = 0.70728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9497
7.5184 4.0411 2.5175 2.1839 2.1839 1.0685 1.0685 1.2425 1.2425 1.2179
1.2179 1.0626 0.9322 0.8737 0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2827.98182491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33240765
PAW double counting = 5710.03924177 -5648.58200404
entropy T*S EENTRO = 0.02063425
eigenvalues EBANDS = -562.95604481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40361930 eV
energy without entropy = -90.42425356 energy(sigma->0) = -90.41049739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.5598251E-04 (-0.1116976E-05)
number of electron 50.0000059 magnetization
augmentation part 2.0417741 magnetization
Broyden mixing:
rms(total) = 0.34231E-03 rms(broyden)= 0.34209E-03
rms(prec ) = 0.44054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
7.6719 4.4067 2.7376 2.7376 2.1882 1.5308 1.0608 1.0608 1.0445 1.0445
1.0908 1.0908 0.9137 0.9137 0.8981 0.8448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2827.96649033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33207848
PAW double counting = 5708.90717539 -5647.44981475
entropy T*S EENTRO = 0.02064704
eigenvalues EBANDS = -562.97124192
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40367529 eV
energy without entropy = -90.42432233 energy(sigma->0) = -90.41055763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7641745E-05 (-0.3547943E-06)
number of electron 50.0000059 magnetization
augmentation part 2.0417741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 858.08881959
-Hartree energ DENC = -2827.96187200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33183075
PAW double counting = 5708.73654365 -5647.27909531
entropy T*S EENTRO = 0.02063797
eigenvalues EBANDS = -562.97569877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40368293 eV
energy without entropy = -90.42432090 energy(sigma->0) = -90.41056225
--------------------------------------------------------------------------------------------------------
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 -79.6926 2 -79.6955 3 -79.6125 4 -79.6416 5 -93.1206
6 -93.1140 7 -92.9589 8 -92.8431 9 -39.6657 10 -39.6445
11 -39.6287 12 -39.6354 13 -39.5261 14 -39.6008 15 -39.7872
16 -39.7839 17 -39.8379 18 -44.0021
E-fermi : -5.7976 XC(G=0): -2.6678 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1981 2.00000
2 -24.0084 2.00000
3 -23.6608 2.00000
4 -23.3294 2.00000
5 -14.0810 2.00000
6 -13.3642 2.00000
7 -12.6596 2.00000
8 -11.6094 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.037 -0.014 0.006 0.047 0.018 -0.008
-16.764 20.571 0.047 0.018 -0.008 -0.060 -0.023 0.010
-0.037 0.047 -10.250 0.024 -0.045 12.662 -0.032 0.059
-0.014 0.018 0.024 -10.260 0.068 -0.032 12.675 -0.090
0.006 -0.008 -0.045 0.068 -10.334 0.059 -0.090 12.774
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0.018 -0.023 -0.032 12.675 -0.090 0.043 -15.577 0.121
-0.008 0.010 0.059 -0.090 12.774 -0.080 0.121 -15.711
total augmentation occupancy for first ion, spin component: 1
3.020 0.578 0.129 0.049 -0.020 0.052 0.020 -0.008
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0.129 0.120 2.279 -0.046 0.090 0.284 -0.032 0.061
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-0.008 -0.004 0.061 -0.093 0.398 0.017 -0.026 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.80710 920.19698 -32.30315 -8.31162 -148.36679 -597.30947
Hartree 723.26896 1349.19726 755.50749 -40.06147 -86.71344 -429.80971
E(xc) -204.16121 -203.42704 -204.32718 0.18059 -0.14434 -0.29601
Local -1273.79808 -2821.37177 -1316.60456 61.03113 228.29621 1014.59897
n-local 16.68107 16.64629 15.99655 0.22707 -0.43994 -0.27906
augment 7.27819 6.36545 8.13036 -0.78211 0.34506 0.44757
Kinetic 749.68505 721.63051 762.87885 -12.22886 6.92567 12.41689
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3200646 -3.2292745 -3.1885862 0.0547270 -0.0975775 -0.2308163
in kB -5.3193322 -5.1738704 -5.1086806 0.0876824 -0.1563364 -0.3698086
external PRESSURE = -5.2006277 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
-----------------------------------------------------------------------------------------------
-.429E+02 0.168E+03 0.500E+02 0.454E+02 -.183E+03 -.559E+02 -.253E+01 0.152E+02 0.587E+01 0.629E-04 -.346E-04 0.470E-03
-.151E+02 -.404E+02 0.128E+03 -.699E+00 0.359E+02 -.138E+03 0.158E+02 0.457E+01 0.104E+02 0.764E-03 0.312E-03 0.121E-03
0.162E+02 0.656E+02 -.159E+03 -.469E+01 -.699E+02 0.175E+03 -.115E+02 0.430E+01 -.152E+02 0.407E-04 -.571E-03 0.271E-03
0.104E+03 -.143E+03 0.516E+02 -.133E+03 0.138E+03 -.748E+02 0.283E+02 0.505E+01 0.231E+02 -.694E-03 0.597E-03 -.225E-03
0.100E+03 0.142E+03 -.231E+01 -.103E+03 -.145E+03 0.209E+01 0.265E+01 0.242E+01 0.274E+00 -.114E-02 -.233E-03 0.113E-02
-.159E+03 0.601E+02 0.321E+02 0.162E+03 -.609E+02 -.321E+02 -.375E+01 0.748E+00 -.193E-01 0.133E-02 0.259E-03 -.176E-03
0.871E+02 -.464E+02 -.141E+03 -.888E+02 0.483E+02 0.144E+03 0.168E+01 -.190E+01 -.232E+01 -.305E-04 0.378E-03 -.505E-03
-.448E+02 -.142E+03 0.475E+02 0.454E+02 0.146E+03 -.476E+02 -.654E+00 -.319E+01 0.187E+00 0.542E-04 0.601E-03 0.313E-04
0.541E+01 0.446E+02 -.233E+02 -.520E+01 -.473E+02 0.249E+02 -.207E+00 0.274E+01 -.159E+01 -.933E-04 -.948E-04 0.913E-04
0.440E+02 0.162E+02 0.266E+02 -.464E+02 -.162E+02 -.285E+02 0.249E+01 -.412E-01 0.190E+01 -.961E-04 -.537E-04 0.101E-03
-.302E+02 0.277E+02 0.355E+02 0.315E+02 -.293E+02 -.379E+02 -.129E+01 0.168E+01 0.239E+01 0.873E-04 -.619E-04 -.356E-04
-.441E+02 -.240E+00 -.273E+02 0.462E+02 0.828E+00 0.296E+02 -.206E+01 -.590E+00 -.228E+01 0.873E-04 -.904E-05 0.395E-04
0.488E+02 -.392E+00 -.181E+02 -.519E+02 0.193E-01 0.184E+02 0.315E+01 0.317E+00 -.329E+00 -.628E-04 0.936E-05 -.155E-06
-.947E+01 -.189E+02 -.452E+02 0.108E+02 0.199E+02 0.478E+02 -.141E+01 -.102E+01 -.262E+01 0.380E-05 0.614E-04 0.458E-04
0.240E+02 -.289E+02 0.222E+02 -.267E+02 0.302E+02 -.231E+02 0.267E+01 -.135E+01 0.912E+00 0.276E-04 0.805E-04 0.227E-04
-.304E+02 -.197E+02 0.283E+02 0.326E+02 0.204E+02 -.303E+02 -.227E+01 -.668E+00 0.204E+01 -.100E-04 0.768E-04 -.103E-04
-.214E+02 -.285E+02 -.248E+02 0.222E+02 0.296E+02 0.275E+02 -.830E+00 -.108E+01 -.271E+01 -.259E-04 0.693E-04 0.176E-04
-.570E+02 -.776E+02 0.341E-01 0.633E+02 0.831E+02 -.427E+00 -.618E+01 -.557E+01 0.466E+00 -.514E-03 -.317E-03 0.354E-04
-----------------------------------------------------------------------------------------------
-.241E+02 -.216E+02 -.204E+02 -.497E-13 -.711E-13 0.934E-13 0.241E+02 0.216E+02 0.204E+02 -.211E-03 0.107E-02 0.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.63926 2.53997 4.90718 -0.070714 -0.026713 -0.001735
5.28801 4.86195 3.69812 0.010340 0.016393 -0.022309
3.19024 3.61243 6.92303 -0.033906 -0.043308 -0.085153
2.67269 6.14694 6.02080 -0.028859 0.118341 -0.108486
3.28316 2.39459 5.82032 0.037282 0.067447 0.047110
5.86007 3.44467 4.29781 0.023707 -0.034112 0.001861
2.50737 5.07411 7.26278 -0.045845 -0.020513 0.096490
5.51517 6.49226 3.61773 -0.030869 -0.003182 -0.003977
3.37987 1.10816 6.56335 0.000438 0.036946 -0.014844
2.09256 2.41658 4.91892 0.044854 0.013958 0.034607
6.46657 2.66498 3.18646 0.002638 0.017273 0.022720
6.84279 3.73413 5.38437 -0.011052 -0.000175 -0.026153
1.03660 4.91235 7.42029 0.052335 -0.054428 0.020377
3.17823 5.56796 8.50012 -0.028483 -0.000288 -0.038836
4.24244 7.14237 3.18668 0.035101 -0.052708 0.012093
6.59928 6.81059 2.64604 0.015957 0.024314 -0.011095
5.90155 7.02012 4.96590 -0.025357 0.006134 0.004597
3.40500 6.78103 5.99069 0.052435 -0.065379 0.072732
-----------------------------------------------------------------------------------
total drift: 0.029384 -0.021079 0.009036
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4036829286 eV
energy without entropy= -90.4243208976 energy(sigma->0) = -90.41056225
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.212
3 1.237 2.970 0.005 4.212
4 1.243 2.951 0.010 4.204
5 0.670 0.954 0.305 1.929
6 0.670 0.958 0.309 1.937
7 0.674 0.960 0.300 1.934
8 0.687 0.978 0.203 1.868
9 0.152 0.001 0.000 0.153
10 0.151 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 0.152
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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): 159.451
User time (sec): 158.659
System time (sec): 0.792
Elapsed time (sec): 159.533
Maximum memory used (kb): 894620.
Average memory used (kb): N/A
Minor page faults: 177924
Major page faults: 0
Voluntary context switches: 3990