./iterations/neb0_image04_iter76_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 00:01:22
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 0.468 0.231 0.485- 5 1.64 6 1.65
2 0.519 0.481 0.404- 6 1.64 8 1.65
3 0.325 0.362 0.676- 7 1.64 5 1.65
4 0.341 0.607 0.577- 18 0.96 7 1.65
5 0.331 0.231 0.575- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.586 0.336 0.438- 12 1.48 11 1.49 2 1.64 1 1.65
7 0.279 0.517 0.700- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.522 0.647 0.404- 16 1.49 17 1.50 15 1.50 2 1.65
9 0.330 0.112 0.664- 5 1.49
10 0.214 0.234 0.483- 5 1.49
11 0.651 0.279 0.317- 6 1.49
12 0.682 0.350 0.550- 6 1.48
13 0.131 0.529 0.700- 7 1.49
14 0.338 0.562 0.829- 7 1.49
15 0.397 0.729 0.393- 8 1.50
16 0.588 0.683 0.275- 8 1.49
17 0.605 0.695 0.519- 8 1.50
18 0.304 0.689 0.542- 4 0.96
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)
0.467531160 0.230524250 0.484890900
0.519405740 0.481252050 0.403689560
0.324864470 0.361697700 0.675764660
0.341415000 0.607072470 0.576848560
0.330636860 0.231409630 0.575306370
0.585863650 0.335820800 0.438030250
0.279251730 0.517140930 0.700090210
0.522403670 0.646598970 0.404303150
0.329524330 0.111688200 0.663880750
0.213556600 0.234201380 0.483257030
0.650909610 0.278752730 0.317222940
0.681826700 0.350280540 0.550279810
0.130762920 0.529019350 0.699785410
0.338198980 0.561909040 0.829034710
0.397222860 0.728827270 0.392615950
0.587771110 0.682643440 0.274879550
0.605127310 0.694907800 0.519127550
0.303813430 0.688771390 0.542050630
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)
0.46753116 0.23052425 0.48489090
0.51940574 0.48125205 0.40368956
0.32486447 0.36169770 0.67576466
0.34141500 0.60707247 0.57684856
0.33063686 0.23140963 0.57530637
0.58586365 0.33582080 0.43803025
0.27925173 0.51714093 0.70009021
0.52240367 0.64659897 0.40430315
0.32952433 0.11168820 0.66388075
0.21355660 0.23420138 0.48325703
0.65090961 0.27875273 0.31722294
0.68182670 0.35028054 0.55027981
0.13076292 0.52901935 0.69978541
0.33819898 0.56190904 0.82903471
0.39722286 0.72882727 0.39261595
0.58777111 0.68264344 0.27487955
0.60512731 0.69490780 0.51912755
0.30381343 0.68877139 0.54205063
position of ions in cartesian coordinates (Angst):
4.67531160 2.30524250 4.84890900
5.19405740 4.81252050 4.03689560
3.24864470 3.61697700 6.75764660
3.41415000 6.07072470 5.76848560
3.30636860 2.31409630 5.75306370
5.85863650 3.35820800 4.38030250
2.79251730 5.17140930 7.00090210
5.22403670 6.46598970 4.04303150
3.29524330 1.11688200 6.63880750
2.13556600 2.34201380 4.83257030
6.50909610 2.78752730 3.17222940
6.81826700 3.50280540 5.50279810
1.30762920 5.29019350 6.99785410
3.38198980 5.61909040 8.29034710
3.97222860 7.28827270 3.92615950
5.87771110 6.82643440 2.74879550
6.05127310 6.94907800 5.19127550
3.03813430 6.88771390 5.42050630
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 4056 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3711387E+03 (-0.1431757E+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 = 1057.70476878
-Hartree energ DENC = -2849.83007391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29642844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00991478
eigenvalues EBANDS = -269.74734488
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.13868164 eV
energy without entropy = 371.14859642 energy(sigma->0) = 371.14198657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3665814E+03 (-0.3537779E+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 = 1057.70476878
-Hartree energ DENC = -2849.83007391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29642844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00404310
eigenvalues EBANDS = -636.34274868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.55723572 eV
energy without entropy = 4.55319262 energy(sigma->0) = 4.55588802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) :-0.1000737E+03 (-0.9976751E+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 = 1057.70476878
-Hartree energ DENC = -2849.83007391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29642844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02792470
eigenvalues EBANDS = -736.44032754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.51646154 eV
energy without entropy = -95.54438624 energy(sigma->0) = -95.52576978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4255414E+01 (-0.4244542E+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 = 1057.70476878
-Hartree energ DENC = -2849.83007391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29642844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03677357
eigenvalues EBANDS = -740.70459007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.77187520 eV
energy without entropy = -99.80864877 energy(sigma->0) = -99.78413306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8147595E-01 (-0.8143847E-01)
number of electron 49.9999987 magnetization
augmentation part 2.6751921 magnetization
Broyden mixing:
rms(total) = 0.22203E+01 rms(broyden)= 0.22193E+01
rms(prec ) = 0.27266E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -2849.83007391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.29642844
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03637127
eigenvalues EBANDS = -740.78566373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.85335116 eV
energy without entropy = -99.88972243 energy(sigma->0) = -99.86547492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 671
total energy-change (2. order) : 0.8490211E+01 (-0.3005115E+01)
number of electron 49.9999991 magnetization
augmentation part 2.1217373 magnetization
Broyden mixing:
rms(total) = 0.11588E+01 rms(broyden)= 0.11584E+01
rms(prec ) = 0.12948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1813
1.1813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -2951.95992824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93289939
PAW double counting = 3103.27302330 -3041.67953949
entropy T*S EENTRO = 0.02159150
eigenvalues EBANDS = -635.29110685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36314041 eV
energy without entropy = -91.38473191 energy(sigma->0) = -91.37033757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8534539E+00 (-0.1726492E+00)
number of electron 49.9999992 magnetization
augmentation part 2.0336579 magnetization
Broyden mixing:
rms(total) = 0.47874E+00 rms(broyden)= 0.47867E+00
rms(prec ) = 0.58785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2685
1.1270 1.4100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -2978.84891745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.03965111
PAW double counting = 4728.89158441 -4667.42811202
entropy T*S EENTRO = 0.01766669
eigenvalues EBANDS = -609.52147925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50968654 eV
energy without entropy = -90.52735323 energy(sigma->0) = -90.51557543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3979690E+00 (-0.5561113E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0550902 magnetization
Broyden mixing:
rms(total) = 0.16519E+00 rms(broyden)= 0.16517E+00
rms(prec ) = 0.23011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.1901 1.1064 1.1064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -2994.28783309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.28084758
PAW double counting = 5437.59468330 -5376.13812331
entropy T*S EENTRO = 0.01643569
eigenvalues EBANDS = -594.91764771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11171756 eV
energy without entropy = -90.12815325 energy(sigma->0) = -90.11719612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9405176E-01 (-0.1364164E-01)
number of electron 49.9999991 magnetization
augmentation part 2.0589092 magnetization
Broyden mixing:
rms(total) = 0.43362E-01 rms(broyden)= 0.43339E-01
rms(prec ) = 0.90714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5392
2.4101 1.1091 1.1091 1.5287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3010.54757924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29183599
PAW double counting = 5726.23195295 -5664.82753851
entropy T*S EENTRO = 0.01473760
eigenvalues EBANDS = -579.52099456
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01766580 eV
energy without entropy = -90.03240340 energy(sigma->0) = -90.02257834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) : 0.9064322E-02 (-0.5480878E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0470969 magnetization
Broyden mixing:
rms(total) = 0.34067E-01 rms(broyden)= 0.34053E-01
rms(prec ) = 0.57899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6152
2.4148 2.4148 0.9390 1.1536 1.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3020.54925607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69789912
PAW double counting = 5761.85286382 -5700.46375818
entropy T*S EENTRO = 0.01342998
eigenvalues EBANDS = -569.89970013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.00860148 eV
energy without entropy = -90.02203146 energy(sigma->0) = -90.01307814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.4099851E-02 (-0.1196155E-02)
number of electron 49.9999991 magnetization
augmentation part 2.0530096 magnetization
Broyden mixing:
rms(total) = 0.13054E-01 rms(broyden)= 0.13049E-01
rms(prec ) = 0.31150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5891
2.7304 2.1171 0.9648 1.3576 1.1824 1.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3021.49946527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60661006
PAW double counting = 5691.25099317 -5629.81444248
entropy T*S EENTRO = 0.01351166
eigenvalues EBANDS = -568.90982845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01270133 eV
energy without entropy = -90.02621299 energy(sigma->0) = -90.01720522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2511784E-02 (-0.3883366E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0542274 magnetization
Broyden mixing:
rms(total) = 0.12256E-01 rms(broyden)= 0.12253E-01
rms(prec ) = 0.22540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5851
2.7220 2.7009 0.9503 1.2247 1.2247 1.1367 1.1367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3024.17622284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69613721
PAW double counting = 5701.20742071 -5639.76604631
entropy T*S EENTRO = 0.01342275
eigenvalues EBANDS = -566.32984460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01521311 eV
energy without entropy = -90.02863586 energy(sigma->0) = -90.01968736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3906297E-02 (-0.1580520E-03)
number of electron 49.9999991 magnetization
augmentation part 2.0522966 magnetization
Broyden mixing:
rms(total) = 0.64696E-02 rms(broyden)= 0.64678E-02
rms(prec ) = 0.13185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7576
4.0796 2.5064 2.2279 0.9354 1.0686 1.0686 1.0870 1.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3025.32546865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69479019
PAW double counting = 5691.93457380 -5630.49078165
entropy T*S EENTRO = 0.01310893
eigenvalues EBANDS = -565.18526201
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.01911941 eV
energy without entropy = -90.03222834 energy(sigma->0) = -90.02348905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3082443E-02 (-0.9582118E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0514808 magnetization
Broyden mixing:
rms(total) = 0.50945E-02 rms(broyden)= 0.50931E-02
rms(prec ) = 0.82037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7762
4.7520 2.5166 2.3771 1.1621 1.1621 1.1581 0.9087 0.9746 0.9746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3026.65666074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72896835
PAW double counting = 5702.04240194 -5640.59844224
entropy T*S EENTRO = 0.01304201
eigenvalues EBANDS = -563.89143115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02220185 eV
energy without entropy = -90.03524386 energy(sigma->0) = -90.02654919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.2663436E-02 (-0.3918667E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0512335 magnetization
Broyden mixing:
rms(total) = 0.33254E-02 rms(broyden)= 0.33247E-02
rms(prec ) = 0.51436E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8692
5.8280 2.7308 2.2212 1.7210 1.0861 1.0861 1.1197 1.1197 0.9316 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3026.95566918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72994724
PAW double counting = 5700.35057992 -5638.90891375
entropy T*S EENTRO = 0.01309453
eigenvalues EBANDS = -563.59382403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02486529 eV
energy without entropy = -90.03795982 energy(sigma->0) = -90.02923013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1274451E-02 (-0.3691506E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0524753 magnetization
Broyden mixing:
rms(total) = 0.28625E-02 rms(broyden)= 0.28604E-02
rms(prec ) = 0.39791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9740
6.3222 3.2331 2.5755 1.9581 1.1182 1.1182 1.1786 1.1786 1.1858 0.9228
0.9228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3026.82018000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71530685
PAW double counting = 5696.53828164 -5635.09403650
entropy T*S EENTRO = 0.01313324
eigenvalues EBANDS = -563.71856495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02613974 eV
energy without entropy = -90.03927298 energy(sigma->0) = -90.03051749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.8197567E-03 (-0.1830008E-04)
number of electron 49.9999991 magnetization
augmentation part 2.0523229 magnetization
Broyden mixing:
rms(total) = 0.13008E-02 rms(broyden)= 0.12998E-02
rms(prec ) = 0.17119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9535
6.7368 3.4485 2.5281 2.1582 1.0976 1.0976 1.4100 1.1438 1.1438 0.9403
0.9403 0.7965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3026.87132312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71586447
PAW double counting = 5699.33202112 -5637.88865272
entropy T*S EENTRO = 0.01307290
eigenvalues EBANDS = -563.66786213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02695950 eV
energy without entropy = -90.04003240 energy(sigma->0) = -90.03131713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2190815E-03 (-0.3147066E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0522458 magnetization
Broyden mixing:
rms(total) = 0.68233E-03 rms(broyden)= 0.68206E-03
rms(prec ) = 0.92475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0592
7.3120 4.1127 2.5665 2.5665 1.8447 1.0838 1.0838 1.1520 1.1520 1.0438
1.0438 0.9043 0.9043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3026.83816913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71411638
PAW double counting = 5699.44243671 -5637.99906589
entropy T*S EENTRO = 0.01309062
eigenvalues EBANDS = -563.69950725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02717858 eV
energy without entropy = -90.04026920 energy(sigma->0) = -90.03154212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 502
total energy-change (2. order) :-0.1526141E-03 (-0.2517971E-05)
number of electron 49.9999991 magnetization
augmentation part 2.0520955 magnetization
Broyden mixing:
rms(total) = 0.36802E-03 rms(broyden)= 0.36771E-03
rms(prec ) = 0.47920E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.4510 4.2254 2.5839 2.4396 1.7856 1.0816 1.0816 1.1522 1.1522 1.0348
1.0348 0.9882 0.9169 0.7811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3026.82902730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71420409
PAW double counting = 5700.37816048 -5638.93484657
entropy T*S EENTRO = 0.01309814
eigenvalues EBANDS = -563.70884002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02733119 eV
energy without entropy = -90.04042934 energy(sigma->0) = -90.03169724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1571802E-04 (-0.1717222E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0520927 magnetization
Broyden mixing:
rms(total) = 0.25482E-03 rms(broyden)= 0.25480E-03
rms(prec ) = 0.34209E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0719
7.7082 4.5592 2.5775 2.3781 2.3781 2.0262 1.0980 1.0980 1.1689 1.1689
1.0849 1.0849 0.9478 0.9478 0.8515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3026.83047076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71423254
PAW double counting = 5700.27398836 -5638.83066227
entropy T*S EENTRO = 0.01309438
eigenvalues EBANDS = -563.70744914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02734691 eV
energy without entropy = -90.04044130 energy(sigma->0) = -90.03171171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.4297431E-04 (-0.6952147E-06)
number of electron 49.9999991 magnetization
augmentation part 2.0521536 magnetization
Broyden mixing:
rms(total) = 0.19584E-03 rms(broyden)= 0.19570E-03
rms(prec ) = 0.25532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9970
7.7958 4.6689 2.8563 2.4515 2.3030 1.6617 1.0815 1.0815 1.1335 1.1335
1.0988 1.0988 0.9449 0.9449 0.8490 0.8490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3026.82821781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71411966
PAW double counting = 5699.75202827 -5638.30858949
entropy T*S EENTRO = 0.01309048
eigenvalues EBANDS = -563.70974097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02738989 eV
energy without entropy = -90.04048036 energy(sigma->0) = -90.03175338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1635517E-05 (-0.8879107E-07)
number of electron 49.9999991 magnetization
augmentation part 2.0521536 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1057.70476878
-Hartree energ DENC = -3026.83035500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71433053
PAW double counting = 5699.91221653 -5638.46880951
entropy T*S EENTRO = 0.01309369
eigenvalues EBANDS = -563.70778773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.02739152 eV
energy without entropy = -90.04048521 energy(sigma->0) = -90.03175608
--------------------------------------------------------------------------------------------------------
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 -79.5899 2 -79.4585 3 -79.7580 4 -80.0571 5 -93.1169
6 -93.0042 7 -93.1904 8 -92.6035 9 -39.6509 10 -39.6343
11 -39.5906 12 -39.5427 13 -39.7817 14 -39.6937 15 -39.6482
16 -39.0173 17 -39.4398 18 -44.3920
E-fermi : -5.5819 XC(G=0): -2.6153 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5925 2.00000
2 -24.0128 2.00000
3 -23.6505 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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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
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-16.739 20.538 0.062 0.028 -0.013 -0.078 -0.035 0.017
-0.049 0.062 -10.240 0.015 -0.041 12.648 -0.021 0.055
-0.022 0.028 0.015 -10.235 0.063 -0.021 12.641 -0.084
0.011 -0.013 -0.041 0.063 -10.313 0.055 -0.084 12.745
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0.027 -0.035 -0.021 12.641 -0.084 0.028 -15.531 0.112
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total augmentation occupancy for first ion, spin component: 1
3.003 0.568 0.170 0.075 -0.038 0.069 0.030 -0.015
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0.170 0.158 2.284 -0.034 0.080 0.294 -0.022 0.056
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-0.015 -0.007 0.056 -0.085 0.394 0.016 -0.024 0.072
------------------------ 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 -65.62112 1235.81349 -112.48975 -60.91391 -111.92867 -689.44276
Hartree 709.16858 1615.69851 701.96618 -31.52294 -59.07167 -492.62816
E(xc) -204.51570 -203.56748 -204.58491 -0.07010 -0.24174 -0.50714
Local -1231.48001 -3393.36499 -1184.63786 84.50950 161.25968 1170.42742
n-local 14.99574 15.89445 16.19963 -1.45212 0.07596 0.98927
augment 7.95930 5.97200 8.11350 0.67512 0.52923 0.30443
Kinetic 760.08550 712.64548 766.24504 9.49920 8.87740 9.59948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.8746409 -3.3754854 -1.6551034 0.7247400 -0.4998152 -1.2574578
in kB -3.0035072 -5.4081261 -2.6517692 1.1611619 -0.8007926 -2.0146704
external PRESSURE = -3.6878008 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
-----------------------------------------------------------------------------------------------
-.490E+02 0.199E+03 0.671E+02 0.532E+02 -.219E+03 -.760E+02 -.423E+01 0.199E+02 0.886E+01 0.237E-04 0.144E-03 0.438E-05
-.496E+02 -.359E+02 0.140E+03 0.366E+02 0.328E+02 -.147E+03 0.128E+02 0.312E+01 0.688E+01 0.368E-03 0.284E-03 -.778E-04
0.531E+02 0.722E+02 -.173E+03 -.451E+02 -.782E+02 0.188E+03 -.802E+01 0.620E+01 -.151E+02 -.351E-03 -.865E-04 -.589E-04
0.410E+02 -.136E+03 -.114E+02 -.146E+02 0.119E+03 0.210E+01 -.263E+02 0.161E+02 0.949E+01 0.166E-03 -.101E-03 0.161E-03
0.113E+03 0.144E+03 -.109E+02 -.115E+03 -.147E+03 0.105E+02 0.245E+01 0.222E+01 0.453E+00 -.723E-03 -.115E-03 0.334E-03
-.172E+03 0.617E+02 0.461E+02 0.176E+03 -.620E+02 -.458E+02 -.392E+01 0.352E+00 -.298E+00 0.400E-03 0.787E-03 -.354E-03
0.107E+03 -.663E+02 -.147E+03 -.109E+03 0.681E+02 0.149E+03 0.207E+01 -.200E+01 -.206E+01 -.872E-04 0.816E-04 0.831E-04
-.519E+02 -.147E+03 0.595E+02 0.559E+02 0.152E+03 -.619E+02 -.354E+01 -.498E+01 0.210E+01 0.341E-04 -.263E-03 -.988E-04
0.951E+01 0.425E+02 -.281E+02 -.949E+01 -.450E+02 0.299E+02 0.207E-01 0.253E+01 -.191E+01 -.763E-04 -.350E-04 -.139E-04
0.458E+02 0.160E+02 0.270E+02 -.483E+02 -.159E+02 -.289E+02 0.247E+01 -.581E-01 0.196E+01 -.425E-04 -.240E-04 0.377E-04
-.324E+02 0.217E+02 0.394E+02 0.338E+02 -.229E+02 -.420E+02 -.140E+01 0.123E+01 0.260E+01 0.550E-04 -.609E-05 -.154E-04
-.468E+02 0.400E+01 -.281E+02 0.490E+02 -.365E+01 0.306E+02 -.204E+01 -.300E+00 -.241E+01 0.503E-04 0.254E-04 -.479E-04
0.509E+02 -.967E+01 -.137E+02 -.541E+02 0.990E+01 0.138E+02 0.314E+01 -.236E+00 0.117E-02 0.304E-05 -.144E-04 0.360E-04
-.669E+01 -.189E+02 -.489E+02 0.795E+01 0.198E+02 0.517E+02 -.128E+01 -.968E+00 -.277E+01 -.391E-04 0.217E-04 0.201E-05
0.209E+02 -.373E+02 0.249E+02 -.232E+02 0.388E+02 -.254E+02 0.235E+01 -.170E+01 0.382E+00 0.103E-03 0.792E-05 -.116E-04
-.218E+02 -.223E+02 0.386E+02 0.233E+02 0.230E+02 -.412E+02 -.129E+01 -.743E+00 0.266E+01 -.225E-04 0.637E-05 0.574E-04
-.351E+02 -.287E+02 -.220E+02 0.367E+02 0.298E+02 0.242E+02 -.171E+01 -.988E+00 -.236E+01 -.617E-04 -.539E-05 -.877E-04
0.491E+02 -.925E+02 0.292E+02 -.525E+02 0.999E+02 -.324E+02 0.312E+01 -.723E+01 0.326E+01 0.401E-04 0.104E-04 0.186E-04
-----------------------------------------------------------------------------------------------
0.253E+02 -.324E+02 -.118E+02 -.213E-13 -.284E-13 0.355E-13 -.253E+02 0.325E+02 0.118E+02 -.160E-03 0.719E-03 -.315E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67531 2.30524 4.84891 0.066152 0.068315 -0.004527
5.19406 4.81252 4.03690 -0.162876 0.064774 -0.140125
3.24864 3.61698 6.75765 0.006598 0.150779 0.021945
3.41415 6.07072 5.76849 0.122614 -0.171400 0.222565
3.30637 2.31410 5.75306 -0.075253 -0.044220 0.064898
5.85864 3.35821 4.38030 -0.197720 0.042344 0.027047
2.79252 5.17141 7.00090 -0.150043 -0.190600 0.296828
5.22404 6.46599 4.04303 0.515394 0.146875 -0.339050
3.29524 1.11688 6.63881 0.032574 -0.016841 -0.108639
2.13557 2.34201 4.83257 -0.026811 -0.016650 0.012110
6.50910 2.78753 3.17223 -0.036035 -0.002335 -0.012296
6.81827 3.50281 5.50280 0.122094 0.042803 0.066709
1.30763 5.29019 6.99785 -0.048774 -0.004927 0.024362
3.38199 5.61909 8.29035 -0.022456 -0.064773 0.023358
3.97223 7.28827 3.92616 0.027220 -0.186929 -0.153732
5.87771 6.82643 2.74880 0.238632 -0.004637 -0.003901
6.05127 6.94908 5.19128 -0.099954 0.034937 -0.073815
3.03813 6.88771 5.42051 -0.311356 0.152484 0.076261
-----------------------------------------------------------------------------------
total drift: 0.011889 0.007468 -0.009790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.0273915216 eV
energy without entropy= -90.0404852113 energy(sigma->0) = -90.03175608
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.968 0.005 4.211
2 1.231 2.979 0.005 4.215
3 1.235 2.977 0.005 4.216
4 1.243 2.971 0.010 4.224
5 0.672 0.956 0.306 1.934
6 0.671 0.957 0.307 1.934
7 0.674 0.965 0.304 1.943
8 0.679 0.956 0.209 1.844
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.153 0.001 0.000 0.154
16 0.152 0.001 0.000 0.153
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.533
User time (sec): 156.773
System time (sec): 0.760
Elapsed time (sec): 157.688
Maximum memory used (kb): 891592.
Average memory used (kb): N/A
Minor page faults: 168985
Major page faults: 0
Voluntary context switches: 2889