iterations/neb0_image05_iter285_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 09:48:28
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 0.470 0.278 0.493- 6 1.63 5 1.63
2 0.610 0.503 0.528- 6 1.63 8 1.66
3 0.248 0.365 0.623- 5 1.64 7 1.65
4 0.178 0.611 0.517- 18 0.97 7 1.66
5 0.326 0.236 0.558- 9 1.48 10 1.50 1 1.63 3 1.64
6 0.616 0.349 0.474- 12 1.48 11 1.49 1 1.63 2 1.63
7 0.230 0.527 0.650- 13 1.47 14 1.50 3 1.65 4 1.66
8 0.580 0.654 0.466- 17 1.48 16 1.49 15 1.49 2 1.66
9 0.344 0.141 0.670- 5 1.48
10 0.243 0.178 0.447- 5 1.50
11 0.646 0.349 0.329- 6 1.49
12 0.714 0.276 0.558- 6 1.48
13 0.125 0.552 0.750- 7 1.47
14 0.364 0.568 0.705- 7 1.50
15 0.545 0.747 0.577- 8 1.49
16 0.466 0.648 0.371- 8 1.49
17 0.698 0.702 0.390- 8 1.48
18 0.204 0.587 0.427- 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)
0.470408170 0.278227370 0.492763680
0.610443130 0.503264800 0.527702130
0.248238470 0.365035920 0.622529460
0.177686690 0.610773530 0.517091520
0.326309090 0.236419680 0.557519930
0.615811820 0.349018830 0.474488140
0.229968140 0.526685580 0.649891060
0.580428300 0.654131480 0.465724510
0.344497440 0.140936580 0.669516900
0.243340960 0.178141820 0.447141500
0.646499800 0.349487270 0.329151480
0.714398030 0.276212800 0.557861230
0.125261910 0.552393030 0.750062950
0.363708520 0.568303490 0.704556120
0.544916980 0.747065220 0.576847780
0.465997480 0.647579590 0.370936240
0.698008130 0.701725210 0.390426830
0.204163010 0.587115960 0.426846790
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)
0.47040817 0.27822737 0.49276368
0.61044313 0.50326480 0.52770213
0.24823847 0.36503592 0.62252946
0.17768669 0.61077353 0.51709152
0.32630909 0.23641968 0.55751993
0.61581182 0.34901883 0.47448814
0.22996814 0.52668558 0.64989106
0.58042830 0.65413148 0.46572451
0.34449744 0.14093658 0.66951690
0.24334096 0.17814182 0.44714150
0.64649980 0.34948727 0.32915148
0.71439803 0.27621280 0.55786123
0.12526191 0.55239303 0.75006295
0.36370852 0.56830349 0.70455612
0.54491698 0.74706522 0.57684778
0.46599748 0.64757959 0.37093624
0.69800813 0.70172521 0.39042683
0.20416301 0.58711596 0.42684679
position of ions in cartesian coordinates (Angst):
4.70408170 2.78227370 4.92763680
6.10443130 5.03264800 5.27702130
2.48238470 3.65035920 6.22529460
1.77686690 6.10773530 5.17091520
3.26309090 2.36419680 5.57519930
6.15811820 3.49018830 4.74488140
2.29968140 5.26685580 6.49891060
5.80428300 6.54131480 4.65724510
3.44497440 1.40936580 6.69516900
2.43340960 1.78141820 4.47141500
6.46499800 3.49487270 3.29151480
7.14398030 2.76212800 5.57861230
1.25261910 5.52393030 7.50062950
3.63708520 5.68303490 7.04556120
5.44916980 7.47065220 5.76847780
4.65997480 6.47579590 3.70936240
6.98008130 7.01725210 3.90426830
2.04163010 5.87115960 4.26846790
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4057 (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) : 0.3683401E+03 (-0.1431511E+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 = 899.79514101
-Hartree energ DENC = -2693.36380044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92308742
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01971172
eigenvalues EBANDS = -270.71947699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.34005726 eV
energy without entropy = 368.35976898 energy(sigma->0) = 368.34662784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.3635293E+03 (-0.3499722E+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 = 899.79514101
-Hartree energ DENC = -2693.36380044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92308742
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00769465
eigenvalues EBANDS = -634.27623272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.81070791 eV
energy without entropy = 4.80301326 energy(sigma->0) = 4.80814302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1000088E+03 (-0.9966214E+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 = 899.79514101
-Hartree energ DENC = -2693.36380044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92308742
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02578448
eigenvalues EBANDS = -734.30310270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.19807224 eV
energy without entropy = -95.22385672 energy(sigma->0) = -95.20666707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4972630E+01 (-0.4959570E+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 = 899.79514101
-Hartree energ DENC = -2693.36380044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92308742
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02639249
eigenvalues EBANDS = -739.27634045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.17070198 eV
energy without entropy = -100.19709448 energy(sigma->0) = -100.17949948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1008701E+00 (-0.1008292E+00)
number of electron 50.0000054 magnetization
augmentation part 2.6759607 magnetization
Broyden mixing:
rms(total) = 0.22308E+01 rms(broyden)= 0.22296E+01
rms(prec ) = 0.27422E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2693.36380044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92308742
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02631024
eigenvalues EBANDS = -739.37712831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27157209 eV
energy without entropy = -100.29788233 energy(sigma->0) = -100.28034217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8686962E+01 (-0.3107332E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1121588 magnetization
Broyden mixing:
rms(total) = 0.11794E+01 rms(broyden)= 0.11790E+01
rms(prec ) = 0.13138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
1.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2796.54489386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.70182836
PAW double counting = 3114.63662611 -3053.06177135
entropy T*S EENTRO = 0.02540583
eigenvalues EBANDS = -632.77209708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58460980 eV
energy without entropy = -91.61001563 energy(sigma->0) = -91.59307841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8272946E+00 (-0.1790766E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0269105 magnetization
Broyden mixing:
rms(total) = 0.48539E+00 rms(broyden)= 0.48529E+00
rms(prec ) = 0.59415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
1.1196 1.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2822.48529526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77869951
PAW double counting = 4755.09156508 -4693.63255466
entropy T*S EENTRO = 0.02605524
eigenvalues EBANDS = -607.96607735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75731522 eV
energy without entropy = -90.78337046 energy(sigma->0) = -90.76600030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3873081E+00 (-0.5225570E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0474129 magnetization
Broyden mixing:
rms(total) = 0.17983E+00 rms(broyden)= 0.17979E+00
rms(prec ) = 0.24245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4334
2.1504 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2837.67418484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.01717861
PAW double counting = 5467.96853007 -5406.51733256
entropy T*S EENTRO = 0.02506889
eigenvalues EBANDS = -593.61955950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37000713 eV
energy without entropy = -90.39507602 energy(sigma->0) = -90.37836342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8639992E-01 (-0.1479583E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0547274 magnetization
Broyden mixing:
rms(total) = 0.54184E-01 rms(broyden)= 0.54122E-01
rms(prec ) = 0.10283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3369
2.2651 1.1248 1.1248 0.8330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2852.34048030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97392247
PAW double counting = 5792.25250010 -5730.85408420
entropy T*S EENTRO = 0.02564549
eigenvalues EBANDS = -579.77140296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28360720 eV
energy without entropy = -90.30925269 energy(sigma->0) = -90.29215570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1185001E-01 (-0.2764105E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0477139 magnetization
Broyden mixing:
rms(total) = 0.32928E-01 rms(broyden)= 0.32910E-01
rms(prec ) = 0.67871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.1641 1.9431 1.0593 1.0593 0.7495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2858.07880465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24660270
PAW double counting = 5831.87282312 -5770.49222263
entropy T*S EENTRO = 0.02471732
eigenvalues EBANDS = -574.27516525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27175719 eV
energy without entropy = -90.29647451 energy(sigma->0) = -90.27999630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1086728E-02 (-0.1348656E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0422922 magnetization
Broyden mixing:
rms(total) = 0.20674E-01 rms(broyden)= 0.20666E-01
rms(prec ) = 0.43478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4397
2.3734 2.3734 1.1119 1.1119 0.8200 0.8479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2863.22609515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39736133
PAW double counting = 5804.74936582 -5743.35338521
entropy T*S EENTRO = 0.02464746
eigenvalues EBANDS = -569.29503037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27284392 eV
energy without entropy = -90.29749138 energy(sigma->0) = -90.28105974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2791368E-02 (-0.4068250E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0461261 magnetization
Broyden mixing:
rms(total) = 0.10821E-01 rms(broyden)= 0.10812E-01
rms(prec ) = 0.26961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
2.5535 2.4420 1.1631 1.1631 1.0155 0.7951 0.7951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2865.32165403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42383639
PAW double counting = 5770.75234870 -5709.33340066
entropy T*S EENTRO = 0.02477223
eigenvalues EBANDS = -567.25183012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27563529 eV
energy without entropy = -90.30040752 energy(sigma->0) = -90.28389270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2802160E-02 (-0.1392922E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0468041 magnetization
Broyden mixing:
rms(total) = 0.10037E-01 rms(broyden)= 0.10035E-01
rms(prec ) = 0.19992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
3.0047 2.4898 1.5114 1.1244 1.1244 0.9954 0.8018 0.8018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2866.97902257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45939204
PAW double counting = 5764.93209556 -5703.50627229
entropy T*S EENTRO = 0.02472445
eigenvalues EBANDS = -565.63964684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27843745 eV
energy without entropy = -90.30316189 energy(sigma->0) = -90.28667893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 726
total energy-change (2. order) :-0.3987132E-02 (-0.1761875E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0451104 magnetization
Broyden mixing:
rms(total) = 0.49698E-02 rms(broyden)= 0.49644E-02
rms(prec ) = 0.10739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5874
3.9561 2.5445 2.0723 1.1083 1.1083 0.9478 0.9478 0.8006 0.8006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2868.76755195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49202480
PAW double counting = 5766.19794139 -5704.77147291
entropy T*S EENTRO = 0.02475183
eigenvalues EBANDS = -563.88840993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28242458 eV
energy without entropy = -90.30717641 energy(sigma->0) = -90.29067519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2645634E-02 (-0.4750081E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0448451 magnetization
Broyden mixing:
rms(total) = 0.39932E-02 rms(broyden)= 0.39908E-02
rms(prec ) = 0.71336E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6874
4.8397 2.5740 2.3918 1.0710 1.0710 1.1764 1.1764 1.0244 0.7747 0.7747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2869.38054264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49300888
PAW double counting = 5767.22095623 -5705.79292709
entropy T*S EENTRO = 0.02473825
eigenvalues EBANDS = -563.28059605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28507021 eV
energy without entropy = -90.30980846 energy(sigma->0) = -90.29331630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.2645308E-02 (-0.5297741E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0452589 magnetization
Broyden mixing:
rms(total) = 0.24743E-02 rms(broyden)= 0.24717E-02
rms(prec ) = 0.41042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
6.0192 2.7709 2.2270 1.7484 1.0409 1.0409 1.0835 1.0835 0.9411 0.7665
0.7665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2869.64526208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49092818
PAW double counting = 5769.16114446 -5707.73388766
entropy T*S EENTRO = 0.02476219
eigenvalues EBANDS = -563.01569282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28771552 eV
energy without entropy = -90.31247771 energy(sigma->0) = -90.29596958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9039640E-03 (-0.1174207E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0455574 magnetization
Broyden mixing:
rms(total) = 0.19940E-02 rms(broyden)= 0.19932E-02
rms(prec ) = 0.30178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
6.4865 2.9910 2.5187 1.8581 1.0993 1.0993 1.2079 1.2079 1.1555 0.9331
0.7653 0.7653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2869.54295461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48036176
PAW double counting = 5766.19962988 -5704.77142241
entropy T*S EENTRO = 0.02474730
eigenvalues EBANDS = -563.10927360
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28861948 eV
energy without entropy = -90.31336678 energy(sigma->0) = -90.29686858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 660
total energy-change (2. order) :-0.7077406E-03 (-0.1518258E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0456291 magnetization
Broyden mixing:
rms(total) = 0.95693E-03 rms(broyden)= 0.95546E-03
rms(prec ) = 0.13838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8875
7.0589 3.4462 2.5718 2.0266 1.5333 1.0894 1.0894 1.1614 1.1614 0.9360
0.9360 0.7636 0.7636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2869.57509955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48029462
PAW double counting = 5768.80030638 -5707.37224094
entropy T*S EENTRO = 0.02474347
eigenvalues EBANDS = -563.07762342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28932722 eV
energy without entropy = -90.31407070 energy(sigma->0) = -90.29757505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1826097E-03 (-0.3677872E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0453464 magnetization
Broyden mixing:
rms(total) = 0.81349E-03 rms(broyden)= 0.81299E-03
rms(prec ) = 0.10711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8940
7.4362 3.8249 2.6062 2.3133 1.4521 1.0972 1.0972 1.1335 1.1335 0.7655
0.7655 0.9945 0.9945 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2869.59138451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48131033
PAW double counting = 5769.01572450 -5707.58830787
entropy T*S EENTRO = 0.02473722
eigenvalues EBANDS = -563.06188170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28950983 eV
energy without entropy = -90.31424705 energy(sigma->0) = -90.29775557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5654155E-04 (-0.6065815E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0453171 magnetization
Broyden mixing:
rms(total) = 0.47094E-03 rms(broyden)= 0.47087E-03
rms(prec ) = 0.64627E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9340
7.6348 4.2121 2.4403 2.4403 1.6753 1.1546 1.1546 1.4679 1.1567 1.1567
0.7642 0.7642 1.0254 1.0254 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2869.57336894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48031992
PAW double counting = 5768.54860331 -5707.12090508
entropy T*S EENTRO = 0.02473938
eigenvalues EBANDS = -563.07924717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28956638 eV
energy without entropy = -90.31430576 energy(sigma->0) = -90.29781284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 486
total energy-change (2. order) :-0.5077634E-04 (-0.1547294E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0454322 magnetization
Broyden mixing:
rms(total) = 0.36517E-03 rms(broyden)= 0.36451E-03
rms(prec ) = 0.48344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9222
7.8523 4.5018 2.6465 2.6465 1.8096 1.4879 1.1339 1.1339 1.1217 1.1217
0.9812 0.9812 0.9625 0.7643 0.7643 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2869.55823855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47974939
PAW double counting = 5767.95362836 -5706.52567363
entropy T*S EENTRO = 0.02474486
eigenvalues EBANDS = -563.09411978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28961715 eV
energy without entropy = -90.31436201 energy(sigma->0) = -90.29786544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.9106416E-05 (-0.1955113E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0454322 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 899.79514101
-Hartree energ DENC = -2869.56325167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48007587
PAW double counting = 5767.93065238 -5706.50279140
entropy T*S EENTRO = 0.02474281
eigenvalues EBANDS = -563.08934645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28962626 eV
energy without entropy = -90.31436907 energy(sigma->0) = -90.29787386
--------------------------------------------------------------------------------------------------------
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 -79.7718 2 -79.6504 3 -79.6336 4 -79.6124 5 -93.1278
6 -93.0791 7 -92.9663 8 -92.7625 9 -39.6277 10 -39.6158
11 -39.6918 12 -39.6907 13 -39.5991 14 -39.3987 15 -39.7620
16 -39.7684 17 -39.7992 18 -43.9694
E-fermi : -5.7477 XC(G=0): -2.6379 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2128 2.00000
2 -24.0177 2.00000
3 -23.6481 2.00000
4 -23.3508 2.00000
5 -14.1389 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
13.696 -16.782 -0.015 -0.023 -0.001 0.018 0.029 0.002
-16.782 20.593 0.018 0.029 0.002 -0.023 -0.037 -0.002
-0.015 0.018 -10.261 0.013 -0.055 12.676 -0.017 0.073
-0.023 0.029 0.013 -10.246 0.043 -0.017 12.657 -0.057
-0.001 0.002 -0.055 0.043 -10.380 0.073 -0.057 12.835
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total augmentation occupancy for first ion, spin component: 1
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0.002 0.001 0.076 -0.057 0.444 0.022 -0.016 0.086
------------------------ 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 747.75014 868.83092 -716.78786 -64.38064 -32.45728 -303.05191
Hartree 1421.47891 1334.23414 113.86880 -30.66424 -30.83767 -206.23599
E(xc) -204.35286 -203.70116 -204.36561 -0.08229 0.05734 -0.24551
Local -2756.71979 -2763.69955 25.18807 89.97607 67.26073 497.38801
n-local 16.38678 15.47091 17.83479 -0.81278 -0.26221 -0.05589
augment 7.86245 7.04110 6.87913 0.35750 -0.25840 0.55191
Kinetic 758.09684 732.03379 746.47131 6.29529 -3.45805 10.84194
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9644753 -2.2568071 -3.3783283 0.6889023 0.0444602 -0.8074444
in kB -3.1474378 -3.6158051 -5.4126810 1.1037436 0.0712332 -1.2936691
external PRESSURE = -4.0586413 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.341E+02 0.139E+03 0.782E+02 0.335E+02 -.145E+03 -.875E+02 0.329E+00 0.578E+01 0.929E+01 -.439E-03 -.377E-03 -.305E-03
-.116E+03 -.689E+02 -.746E+02 0.120E+03 0.706E+02 0.972E+02 -.482E+01 -.116E+01 -.225E+02 -.584E-03 0.434E-03 -.297E-03
0.121E+03 0.753E+02 -.102E+03 -.133E+03 -.812E+02 0.110E+03 0.113E+02 0.601E+01 -.841E+01 -.178E-03 0.782E-03 0.911E-03
0.119E+03 -.155E+03 0.644E+02 -.142E+03 0.181E+03 -.522E+02 0.226E+02 -.263E+02 -.120E+02 0.324E-03 -.944E-03 0.112E-02
0.642E+02 0.163E+03 -.414E+01 -.656E+02 -.167E+03 0.488E+01 0.117E+01 0.321E+01 -.699E+00 0.723E-03 0.487E-03 0.547E-04
-.143E+03 0.826E+02 0.629E+02 0.146E+03 -.833E+02 -.640E+02 -.247E+01 0.556E+00 0.118E+01 -.911E-03 -.188E-02 -.496E-03
0.279E+02 -.766E+02 -.134E+03 -.274E+02 0.782E+02 0.138E+03 -.188E+00 -.179E+01 -.324E+01 0.407E-03 -.367E-03 0.895E-03
-.220E+02 -.144E+03 0.523E+02 0.214E+02 0.147E+03 -.543E+02 0.471E+00 -.304E+01 0.220E+01 -.614E-03 0.157E-02 -.673E-03
0.474E+00 0.398E+02 -.352E+02 0.143E-02 -.420E+02 0.377E+02 -.362E+00 0.204E+01 -.244E+01 0.408E-04 -.771E-04 0.180E-03
0.290E+02 0.305E+02 0.326E+02 -.306E+02 -.317E+02 -.348E+02 0.172E+01 0.122E+01 0.229E+01 0.689E-04 -.152E-04 -.675E-04
-.213E+02 0.952E+01 0.500E+02 0.220E+02 -.960E+01 -.532E+02 -.638E+00 -.799E-02 0.311E+01 -.429E-04 -.733E-04 -.226E-03
-.382E+02 0.284E+02 -.197E+02 0.404E+02 -.301E+02 0.215E+02 -.213E+01 0.157E+01 -.183E+01 0.374E-04 -.822E-04 0.113E-03
0.312E+02 -.132E+02 -.419E+02 -.337E+02 0.138E+02 0.443E+02 0.234E+01 -.603E+00 -.223E+01 0.936E-04 -.394E-04 0.661E-04
-.227E+02 -.235E+02 -.374E+02 0.253E+02 0.244E+02 0.383E+02 -.272E+01 -.788E+00 -.116E+01 -.955E-04 -.560E-05 0.126E-03
-.898E+00 -.357E+02 -.238E+02 0.225E+00 0.376E+02 0.261E+02 0.775E+00 -.195E+01 -.234E+01 -.154E-03 0.109E-03 0.650E-04
0.168E+02 -.181E+02 0.369E+02 -.193E+02 0.180E+02 -.390E+02 0.235E+01 0.958E-01 0.198E+01 -.716E-04 0.812E-04 -.835E-04
-.294E+02 -.246E+02 0.249E+02 0.322E+02 0.257E+02 -.266E+02 -.255E+01 -.103E+01 0.165E+01 -.713E-04 0.547E-04 -.122E-03
-.793E+01 0.478E+01 0.983E+02 0.102E+02 -.661E+01 -.106E+03 -.209E+01 0.185E+01 0.783E+01 0.183E-03 -.172E-03 -.350E-03
-----------------------------------------------------------------------------------------------
-.251E+02 0.143E+02 0.274E+02 0.675E-13 -.266E-14 0.568E-13 0.251E+02 -.143E+02 -.274E+02 -.128E-02 -.512E-03 0.910E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70408 2.78227 4.92764 -0.291008 -0.188407 -0.013815
6.10443 5.03265 5.27702 0.024693 0.473326 0.081503
2.48238 3.65036 6.22529 -0.219901 0.152952 -0.181930
1.77687 6.10774 5.17092 0.046912 -0.136450 0.137730
3.26309 2.36420 5.57520 -0.245138 -0.021173 0.040055
6.15812 3.49019 4.74488 0.109401 -0.094374 0.008669
2.29968 5.26686 6.49891 0.333658 -0.099308 -0.077507
5.80428 6.54131 4.65725 -0.175690 -0.104312 0.194341
3.44497 1.40937 6.69517 0.114068 -0.137782 -0.017821
2.43341 1.78142 4.47142 0.083057 0.094300 0.134618
6.46500 3.49487 3.29151 0.104308 -0.082269 -0.071141
7.14398 2.76213 5.57861 0.099802 -0.046627 -0.041999
1.25262 5.52393 7.50063 -0.189050 -0.071592 0.147220
3.63709 5.68303 7.04556 -0.159045 0.187002 -0.234791
5.44917 7.47065 5.76848 0.102622 -0.056369 -0.025424
4.65997 6.47580 3.70936 -0.151940 -0.020375 -0.097976
6.98008 7.01725 3.90427 0.266295 0.135549 -0.076820
2.04163 5.87116 4.26847 0.146956 0.015908 0.095088
-----------------------------------------------------------------------------------
total drift: -0.009011 0.022778 0.009858
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2896262581 eV
energy without entropy= -90.3143690685 energy(sigma->0) = -90.29787386
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.992 0.004 4.228
2 1.238 2.969 0.006 4.212
3 1.234 2.976 0.004 4.214
4 1.243 2.948 0.010 4.200
5 0.670 0.955 0.313 1.938
6 0.674 0.970 0.320 1.964
7 0.673 0.953 0.298 1.924
8 0.690 0.983 0.201 1.873
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.155
14 0.151 0.001 0.000 0.151
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.783
User time (sec): 157.931
System time (sec): 0.852
Elapsed time (sec): 159.031
Maximum memory used (kb): 889016.
Average memory used (kb): N/A
Minor page faults: 173391
Major page faults: 0
Voluntary context switches: 3166