./iterations/neb0_image02_iter34_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 2024.09.29 22:03:04
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 0.238 0.475- 5 1.64 6 1.64
2 0.543 0.475 0.375- 6 1.64 8 1.65
3 0.334 0.378 0.659- 5 1.63 7 1.64
4 0.280 0.635 0.603- 18 1.00 7 1.64
5 0.330 0.246 0.563- 10 1.49 9 1.49 3 1.63 1 1.64
6 0.596 0.331 0.432- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.270 0.517 0.717- 13 1.47 14 1.49 4 1.64 3 1.64
8 0.529 0.640 0.378- 15 1.47 16 1.51 17 1.51 2 1.65
9 0.322 0.123 0.645- 5 1.49
10 0.215 0.253 0.469- 5 1.49
11 0.669 0.255 0.328- 6 1.48
12 0.685 0.348 0.550- 6 1.48
13 0.125 0.499 0.737- 7 1.47
14 0.341 0.546 0.845- 7 1.49
15 0.388 0.680 0.358- 8 1.47
16 0.611 0.702 0.268- 8 1.51
17 0.568 0.688 0.516- 8 1.51
18 0.337 0.717 0.613- 4 1.00
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)
0.468070060 0.238240210 0.474939090
0.543232220 0.475352420 0.374516850
0.333884090 0.377569800 0.659241660
0.280302810 0.635164810 0.602915720
0.329890390 0.246473780 0.562616950
0.596332790 0.331303280 0.432200480
0.269796010 0.517480490 0.716820890
0.528909200 0.639905950 0.378367880
0.321794820 0.123033010 0.645334080
0.214794170 0.253233600 0.468718130
0.668509220 0.254766910 0.328373940
0.684598020 0.348495190 0.550081830
0.124810060 0.499032430 0.736643810
0.340907830 0.545733020 0.844630280
0.388355770 0.679605220 0.358415770
0.611393250 0.702434050 0.268436910
0.567846730 0.687676100 0.516241010
0.336658730 0.717017660 0.612562710
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)
0.46807006 0.23824021 0.47493909
0.54323222 0.47535242 0.37451685
0.33388409 0.37756980 0.65924166
0.28030281 0.63516481 0.60291572
0.32989039 0.24647378 0.56261695
0.59633279 0.33130328 0.43220048
0.26979601 0.51748049 0.71682089
0.52890920 0.63990595 0.37836788
0.32179482 0.12303301 0.64533408
0.21479417 0.25323360 0.46871813
0.66850922 0.25476691 0.32837394
0.68459802 0.34849519 0.55008183
0.12481006 0.49903243 0.73664381
0.34090783 0.54573302 0.84463028
0.38835577 0.67960522 0.35841577
0.61139325 0.70243405 0.26843691
0.56784673 0.68767610 0.51624101
0.33665873 0.71701766 0.61256271
position of ions in cartesian coordinates (Angst):
4.68070060 2.38240210 4.74939090
5.43232220 4.75352420 3.74516850
3.33884090 3.77569800 6.59241660
2.80302810 6.35164810 6.02915720
3.29890390 2.46473780 5.62616950
5.96332790 3.31303280 4.32200480
2.69796010 5.17480490 7.16820890
5.28909200 6.39905950 3.78367880
3.21794820 1.23033010 6.45334080
2.14794170 2.53233600 4.68718130
6.68509220 2.54766910 3.28373940
6.84598020 3.48495190 5.50081830
1.24810060 4.99032430 7.36643810
3.40907830 5.45733020 8.44630280
3.88355770 6.79605220 3.58415770
6.11393250 7.02434050 2.68436910
5.67846730 6.87676100 5.16241010
3.36658730 7.17017660 6.12562710
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4069 (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) : 0.3680461E+03 (-0.1429397E+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 = 916.52180449
-Hartree energ DENC = -2710.92078836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91478427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00377577
eigenvalues EBANDS = -270.19071871
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.04612391 eV
energy without entropy = 368.04989968 energy(sigma->0) = 368.04738250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3637741E+03 (-0.3490157E+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 = 916.52180449
-Hartree energ DENC = -2710.92078836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91478427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00435559
eigenvalues EBANDS = -633.97299941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.27197457 eV
energy without entropy = 4.26761898 energy(sigma->0) = 4.27052271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9961528E+02 (-0.9927013E+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 = 916.52180449
-Hartree energ DENC = -2710.92078836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91478427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01901360
eigenvalues EBANDS = -733.60293680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.34330482 eV
energy without entropy = -95.36231841 energy(sigma->0) = -95.34964268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4748480E+01 (-0.4736693E+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 = 916.52180449
-Hartree energ DENC = -2710.92078836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91478427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02752873
eigenvalues EBANDS = -738.35993215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09178504 eV
energy without entropy = -100.11931377 energy(sigma->0) = -100.10096128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9394978E-01 (-0.9390983E-01)
number of electron 49.9999908 magnetization
augmentation part 2.6698936 magnetization
Broyden mixing:
rms(total) = 0.22290E+01 rms(broyden)= 0.22279E+01
rms(prec ) = 0.27383E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2710.92078836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91478427
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02696331
eigenvalues EBANDS = -738.45331650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18573481 eV
energy without entropy = -100.21269812 energy(sigma->0) = -100.19472258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8602156E+01 (-0.3058304E+01)
number of electron 49.9999923 magnetization
augmentation part 2.1104378 magnetization
Broyden mixing:
rms(total) = 0.11739E+01 rms(broyden)= 0.11735E+01
rms(prec ) = 0.13087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1736
1.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2813.86788041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63741440
PAW double counting = 3117.37714185 -3055.79510892
entropy T*S EENTRO = 0.01945283
eigenvalues EBANDS = -632.11155380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.58357836 eV
energy without entropy = -91.60303119 energy(sigma->0) = -91.59006264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8413875E+00 (-0.1816613E+00)
number of electron 49.9999924 magnetization
augmentation part 2.0228755 magnetization
Broyden mixing:
rms(total) = 0.48296E+00 rms(broyden)= 0.48289E+00
rms(prec ) = 0.59093E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
1.1350 1.3944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2840.33304942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73209982
PAW double counting = 4767.20534624 -4705.74533342
entropy T*S EENTRO = 0.01870191
eigenvalues EBANDS = -606.77691170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74219089 eV
energy without entropy = -90.76089280 energy(sigma->0) = -90.74842486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3895195E+00 (-0.5748012E-01)
number of electron 49.9999924 magnetization
augmentation part 2.0460554 magnetization
Broyden mixing:
rms(total) = 0.16804E+00 rms(broyden)= 0.16802E+00
rms(prec ) = 0.23059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2038 1.1014 1.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2855.61376411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97383875
PAW double counting = 5489.59015176 -5428.13453903
entropy T*S EENTRO = 0.01764101
eigenvalues EBANDS = -592.34295545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35267139 eV
energy without entropy = -90.37031240 energy(sigma->0) = -90.35855173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8972600E-01 (-0.1409908E-01)
number of electron 49.9999923 magnetization
augmentation part 2.0490303 magnetization
Broyden mixing:
rms(total) = 0.43639E-01 rms(broyden)= 0.43616E-01
rms(prec ) = 0.87949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.3440 1.1065 1.1065 1.4083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2871.91338018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00679301
PAW double counting = 5801.01267462 -5739.61405632
entropy T*S EENTRO = 0.01753594
eigenvalues EBANDS = -576.92946815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26294539 eV
energy without entropy = -90.28048133 energy(sigma->0) = -90.26879070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6846303E-02 (-0.3964563E-02)
number of electron 49.9999924 magnetization
augmentation part 2.0390827 magnetization
Broyden mixing:
rms(total) = 0.30415E-01 rms(broyden)= 0.30403E-01
rms(prec ) = 0.55050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.2819 2.2819 0.9022 1.1104 1.1104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2880.24501401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34859624
PAW double counting = 5833.72150331 -5772.33420800
entropy T*S EENTRO = 0.01735086
eigenvalues EBANDS = -568.92128317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25609909 eV
energy without entropy = -90.27344995 energy(sigma->0) = -90.26188271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3775708E-02 (-0.6830882E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0405410 magnetization
Broyden mixing:
rms(total) = 0.15408E-01 rms(broyden)= 0.15406E-01
rms(prec ) = 0.34264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5345
2.6541 2.0345 1.0653 1.0653 1.1938 1.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2882.19949597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33975054
PAW double counting = 5785.14151687 -5723.72325796
entropy T*S EENTRO = 0.01716813
eigenvalues EBANDS = -566.99251208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25987479 eV
energy without entropy = -90.27704292 energy(sigma->0) = -90.26559750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3137067E-02 (-0.5657462E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0440284 magnetization
Broyden mixing:
rms(total) = 0.11397E-01 rms(broyden)= 0.11389E-01
rms(prec ) = 0.22619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5442
2.7665 2.5599 0.9572 1.1463 1.1463 1.1168 1.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2884.55776177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40426620
PAW double counting = 5781.69154706 -5720.26104957
entropy T*S EENTRO = 0.01717377
eigenvalues EBANDS = -564.71414323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26301186 eV
energy without entropy = -90.28018563 energy(sigma->0) = -90.26873645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.3124111E-02 (-0.8583963E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0441010 magnetization
Broyden mixing:
rms(total) = 0.78002E-02 rms(broyden)= 0.77998E-02
rms(prec ) = 0.14940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7106
3.6899 2.4082 2.1833 0.9389 1.0930 1.0930 1.1393 1.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2885.51750922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38753923
PAW double counting = 5761.07099292 -5699.63451099
entropy T*S EENTRO = 0.01710742
eigenvalues EBANDS = -563.74671101
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26613597 eV
energy without entropy = -90.28324339 energy(sigma->0) = -90.27183844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3218250E-02 (-0.1811821E-03)
number of electron 49.9999924 magnetization
augmentation part 2.0421825 magnetization
Broyden mixing:
rms(total) = 0.57430E-02 rms(broyden)= 0.57386E-02
rms(prec ) = 0.92726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
4.2989 2.5598 2.3109 1.0545 1.0545 1.1307 1.1307 0.9805 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2887.07928833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42737555
PAW double counting = 5775.59574688 -5714.16131287
entropy T*S EENTRO = 0.01702176
eigenvalues EBANDS = -562.22585289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26935422 eV
energy without entropy = -90.28637598 energy(sigma->0) = -90.27502814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2306202E-02 (-0.5641228E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0421694 magnetization
Broyden mixing:
rms(total) = 0.27593E-02 rms(broyden)= 0.27575E-02
rms(prec ) = 0.48445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7867
5.3567 2.7080 2.2569 1.4494 1.0912 1.0912 1.0972 1.0972 0.9285 0.7909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2887.32685660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42657718
PAW double counting = 5775.02603999 -5713.59237625
entropy T*S EENTRO = 0.01701767
eigenvalues EBANDS = -561.97901810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27166042 eV
energy without entropy = -90.28867809 energy(sigma->0) = -90.27733298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1278524E-02 (-0.2513951E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0426494 magnetization
Broyden mixing:
rms(total) = 0.30393E-02 rms(broyden)= 0.30382E-02
rms(prec ) = 0.43478E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
6.1193 3.0034 2.4563 1.8431 0.9173 1.0198 1.0198 1.1004 1.1004 0.9555
0.9555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2887.40483493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42162954
PAW double counting = 5772.96914719 -5711.53407178
entropy T*S EENTRO = 0.01700115
eigenvalues EBANDS = -561.89876580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27293895 eV
energy without entropy = -90.28994010 energy(sigma->0) = -90.27860600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.8872257E-03 (-0.1208894E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0431359 magnetization
Broyden mixing:
rms(total) = 0.18587E-02 rms(broyden)= 0.18582E-02
rms(prec ) = 0.25539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8663
6.3725 3.0370 2.5466 1.9907 1.0425 1.0425 1.3449 1.1025 1.1025 0.9162
0.9488 0.9488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2887.44489284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41884122
PAW double counting = 5773.49902926 -5712.06287787
entropy T*S EENTRO = 0.01697877
eigenvalues EBANDS = -561.85786039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27382617 eV
energy without entropy = -90.29080494 energy(sigma->0) = -90.27948576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3544975E-03 (-0.2146272E-04)
number of electron 49.9999924 magnetization
augmentation part 2.0424587 magnetization
Broyden mixing:
rms(total) = 0.20540E-02 rms(broyden)= 0.20518E-02
rms(prec ) = 0.26635E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9132
6.9705 3.5189 2.5631 2.3024 1.5459 1.0108 1.0108 1.0924 1.0924 0.9222
0.9222 0.9603 0.9603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2887.47658219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42056528
PAW double counting = 5775.62959315 -5714.19435259
entropy T*S EENTRO = 0.01697814
eigenvalues EBANDS = -561.82733815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27418067 eV
energy without entropy = -90.29115881 energy(sigma->0) = -90.27984005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.1068726E-03 (-0.2872074E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0425494 magnetization
Broyden mixing:
rms(total) = 0.14327E-02 rms(broyden)= 0.14326E-02
rms(prec ) = 0.17802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9008
7.2170 3.8893 2.6353 2.2776 1.6571 0.9795 0.9795 1.1252 1.1252 1.0342
1.0342 0.9281 0.8648 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2887.43591651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41843077
PAW double counting = 5775.06131571 -5713.62570496
entropy T*S EENTRO = 0.01698227
eigenvalues EBANDS = -561.86635052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27428754 eV
energy without entropy = -90.29126982 energy(sigma->0) = -90.27994830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3261706E-04 (-0.1054187E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0425715 magnetization
Broyden mixing:
rms(total) = 0.89337E-03 rms(broyden)= 0.89324E-03
rms(prec ) = 0.11378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9527
7.4740 4.3705 2.7023 2.4674 1.8063 1.0519 1.0519 1.2577 1.2577 1.1110
1.1110 0.9327 0.9327 0.9298 0.8341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2887.44242880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41889676
PAW double counting = 5775.08359338 -5713.64811466
entropy T*S EENTRO = 0.01698048
eigenvalues EBANDS = -561.86020300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27432016 eV
energy without entropy = -90.29130064 energy(sigma->0) = -90.27998032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 481
total energy-change (2. order) :-0.5641974E-04 (-0.2008944E-05)
number of electron 49.9999924 magnetization
augmentation part 2.0426061 magnetization
Broyden mixing:
rms(total) = 0.20268E-03 rms(broyden)= 0.20098E-03
rms(prec ) = 0.27181E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9191
7.6265 4.5905 2.6626 2.6626 1.7834 1.4274 1.0312 1.0312 1.1282 1.1282
1.0295 1.0295 0.9507 0.9069 0.8583 0.8583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2887.42359638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41828184
PAW double counting = 5774.23451160 -5712.79906444
entropy T*S EENTRO = 0.01697947
eigenvalues EBANDS = -561.87844435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27437658 eV
energy without entropy = -90.29135604 energy(sigma->0) = -90.28003640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8430697E-05 (-0.6007326E-06)
number of electron 49.9999924 magnetization
augmentation part 2.0426061 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 916.52180449
-Hartree energ DENC = -2887.41619651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41786467
PAW double counting = 5774.10888034 -5712.67331738
entropy T*S EENTRO = 0.01698120
eigenvalues EBANDS = -561.88555301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27438501 eV
energy without entropy = -90.29136621 energy(sigma->0) = -90.28004541
--------------------------------------------------------------------------------------------------------
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 -79.5715 2 -79.6666 3 -79.6850 4 -79.7064 5 -93.0375
6 -93.0191 7 -92.9941 8 -92.7805 9 -39.6235 10 -39.5788
11 -39.5794 12 -39.5812 13 -39.5235 14 -39.7193 15 -39.6418
16 -39.6755 17 -39.7063 18 -43.7568
E-fermi : -5.7066 XC(G=0): -2.6414 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2092 2.00000
2 -23.9521 2.00000
3 -23.6353 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
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-16.735 20.533 0.061 0.028 -0.007 -0.077 -0.035 0.009
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0.005 -0.007 -0.037 0.060 -10.319 0.050 -0.081 12.752
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0.028 -0.035 -0.015 12.630 -0.081 0.020 -15.515 0.109
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total augmentation occupancy for first ion, spin component: 1
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-0.008 -0.003 0.051 -0.083 0.410 0.014 -0.023 0.076
------------------------ 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 -36.02634 1073.34020 -120.79418 -63.89210 -41.20746 -591.73424
Hartree 730.70349 1463.89301 692.83139 -63.44801 -26.27054 -436.01436
E(xc) -204.36913 -203.35917 -204.45686 0.11027 0.00167 -0.28218
Local -1281.75849 -3080.94776 -1167.68071 135.49557 67.87256 1018.82772
n-local 17.42773 16.63931 16.20297 -0.21168 -0.69538 -0.00034
augment 7.62198 5.96539 8.22299 -0.58353 0.04543 0.23342
Kinetic 756.83652 713.05050 765.50735 -7.48663 0.61325 8.40170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0311753 -3.8854473 -2.6339951 -0.0161130 0.3595412 -0.5682786
in kB -3.2543030 -6.2251756 -4.2201273 -0.0258159 0.5760488 -0.9104831
external PRESSURE = -4.5665353 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.191E+03 0.638E+02 0.375E+02 -.211E+03 -.728E+02 -.223E+01 0.195E+02 0.901E+01 -.254E-03 -.178E-02 0.392E-04
-.552E+02 -.444E+02 0.136E+03 0.471E+02 0.404E+02 -.148E+03 0.821E+01 0.405E+01 0.121E+02 0.268E-04 0.455E-03 -.467E-03
0.182E+02 0.513E+02 -.137E+03 -.496E+01 -.520E+02 0.146E+03 -.132E+02 0.941E+00 -.825E+01 0.378E-03 -.130E-03 0.684E-03
0.100E+03 -.145E+03 0.362E+02 -.121E+03 0.138E+03 -.632E+02 0.214E+02 0.894E+01 0.270E+02 -.431E-03 0.941E-03 -.158E-03
0.118E+03 0.136E+03 -.588E+01 -.121E+03 -.138E+03 0.530E+01 0.246E+01 0.171E+01 0.406E+00 0.242E-04 0.464E-04 0.508E-03
-.167E+03 0.590E+02 0.251E+02 0.170E+03 -.609E+02 -.242E+02 -.377E+01 0.184E+01 -.868E+00 0.706E-03 -.198E-02 0.695E-03
0.786E+02 -.369E+02 -.154E+03 -.812E+02 0.380E+02 0.157E+03 0.248E+01 -.137E+01 -.272E+01 0.152E-03 0.306E-03 -.695E-03
-.328E+02 -.144E+03 0.495E+02 0.312E+02 0.147E+03 -.492E+02 0.187E+01 -.370E+01 -.210E+00 -.219E-03 0.224E-02 0.485E-04
0.118E+02 0.426E+02 -.259E+02 -.120E+02 -.452E+02 0.277E+02 0.173E+00 0.262E+01 -.175E+01 -.281E-04 -.146E-03 0.576E-04
0.449E+02 0.138E+02 0.281E+02 -.474E+02 -.136E+02 -.301E+02 0.244E+01 -.132E+00 0.202E+01 -.864E-04 -.623E-04 0.177E-04
-.340E+02 0.267E+02 0.334E+02 0.357E+02 -.284E+02 -.359E+02 -.158E+01 0.171E+01 0.225E+01 0.140E-03 -.273E-03 -.995E-04
-.433E+02 0.282E+01 -.307E+02 0.453E+02 -.230E+01 0.333E+02 -.191E+01 -.318E+00 -.253E+01 0.204E-03 -.101E-03 0.210E-03
0.493E+02 0.792E+00 -.205E+02 -.527E+02 -.128E+01 0.210E+02 0.320E+01 0.365E+00 -.412E+00 -.732E-04 0.124E-04 0.143E-04
-.113E+02 -.127E+02 -.472E+02 0.128E+02 0.134E+02 0.499E+02 -.149E+01 -.538E+00 -.273E+01 0.180E-04 0.415E-04 0.563E-04
0.285E+02 -.257E+02 0.236E+02 -.318E+02 0.266E+02 -.242E+02 0.310E+01 -.852E+00 0.393E+00 -.102E-03 0.229E-03 0.374E-04
-.230E+02 -.253E+02 0.307E+02 0.246E+02 0.264E+02 -.326E+02 -.161E+01 -.126E+01 0.222E+01 0.607E-04 0.237E-03 -.112E-03
-.239E+02 -.286E+02 -.249E+02 0.248E+02 0.295E+02 0.274E+02 -.759E+00 -.903E+00 -.271E+01 -.423E-04 0.232E-03 0.140E-03
-.387E+02 -.878E+02 -.126E+02 0.421E+02 0.928E+02 0.131E+02 -.414E+01 -.624E+01 -.515E+00 -.434E-03 -.496E-03 -.638E-04
-----------------------------------------------------------------------------------------------
-.147E+02 -.264E+02 -.328E+02 -.142E-13 0.426E-13 -.178E-14 0.147E+02 0.264E+02 0.328E+02 0.390E-04 -.225E-03 0.914E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68070 2.38240 4.74939 -0.003179 -0.059934 -0.001883
5.43232 4.75352 3.74517 0.156579 0.068226 -0.100401
3.33884 3.77570 6.59242 0.006815 0.171004 0.224639
2.80303 6.35165 6.02916 0.793454 1.425546 0.039123
3.29890 2.46474 5.62617 -0.063553 -0.279666 -0.177730
5.96333 3.31303 4.32200 -0.083501 -0.060308 -0.024412
2.69796 5.17480 7.16821 -0.099401 -0.254414 0.094716
5.28909 6.39906 3.78368 0.215602 -0.061496 0.107813
3.21795 1.23033 6.45334 0.018114 0.016687 0.057903
2.14794 2.53234 4.68718 -0.068959 0.048440 -0.013787
6.68509 2.54767 3.28374 0.030020 0.067019 -0.227144
6.84598 3.48495 5.50082 0.044135 0.201651 0.137398
1.24810 4.99032 7.36644 -0.208677 -0.124706 0.118121
3.40908 5.45733 8.44630 0.047476 0.173474 -0.074362
3.88356 6.79605 3.58416 -0.228090 0.004499 -0.165215
6.11393 7.02434 2.68437 -0.020083 -0.162103 0.324646
5.67847 6.87676 5.16241 0.137639 0.049049 -0.279958
3.36659 7.17018 6.12563 -0.674392 -1.222967 -0.039469
-----------------------------------------------------------------------------------
total drift: -0.008485 -0.018331 -0.005282
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2743850102 eV
energy without entropy= -90.2913662114 energy(sigma->0) = -90.28004541
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.218
2 1.231 2.976 0.004 4.212
3 1.234 2.984 0.005 4.223
4 1.243 2.940 0.009 4.193
5 0.672 0.966 0.315 1.953
6 0.671 0.962 0.310 1.944
7 0.674 0.968 0.307 1.949
8 0.686 0.969 0.201 1.856
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.154 0.001 0.000 0.155
14 0.152 0.001 0.000 0.152
15 0.153 0.001 0.000 0.153
16 0.148 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.144 0.005 0.000 0.150
--------------------------------------------------
tot 9.16 15.75 1.16 26.07
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): 160.884
User time (sec): 159.996
System time (sec): 0.888
Elapsed time (sec): 161.249
Maximum memory used (kb): 887284.
Average memory used (kb): N/A
Minor page faults: 173566
Major page faults: 0
Voluntary context switches: 4368