iterations/neb0_image06_iter156_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 03:45:50
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 0.473 0.232 0.483- 6 1.63 5 1.66
2 0.570 0.473 0.442- 6 1.62 8 1.63
3 0.305 0.355 0.662- 7 1.64 5 1.65
4 0.332 0.572 0.510- 7 1.66 8 1.71
5 0.332 0.222 0.569- 10 1.49 9 1.49 3 1.65 1 1.66
6 0.609 0.316 0.451- 11 1.49 12 1.50 2 1.62 1 1.63
7 0.282 0.517 0.659- 14 1.48 13 1.50 3 1.64 4 1.66
8 0.485 0.612 0.447- 17 1.49 16 1.50 2 1.63 4 1.71
9 0.336 0.106 0.662- 5 1.49
10 0.225 0.210 0.466- 5 1.49
11 0.663 0.280 0.316- 6 1.49
12 0.707 0.300 0.564- 6 1.50
13 0.140 0.539 0.700- 7 1.50
14 0.373 0.586 0.754- 7 1.48
15 0.396 0.817 0.511-
16 0.472 0.658 0.305- 8 1.50
17 0.580 0.700 0.521- 8 1.49
18 0.330 0.777 0.511-
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)
0.472956740 0.231878270 0.482983140
0.570194770 0.473106910 0.441565300
0.305002520 0.355026280 0.662460310
0.331970090 0.572196720 0.510256020
0.331596090 0.222303370 0.568669280
0.609164890 0.316118550 0.451028070
0.282366720 0.517237330 0.659133970
0.485257820 0.611554670 0.446602800
0.335820180 0.105834560 0.661612060
0.224939480 0.210358750 0.465505560
0.663163780 0.280446880 0.316350740
0.707375760 0.300040850 0.563740340
0.140167380 0.539114570 0.699892170
0.372625620 0.585690890 0.753647410
0.395503750 0.817487560 0.511136330
0.471790140 0.657558580 0.304788860
0.579731920 0.700046740 0.520680970
0.330458280 0.776516340 0.511004680
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)
0.47295674 0.23187827 0.48298314
0.57019477 0.47310691 0.44156530
0.30500252 0.35502628 0.66246031
0.33197009 0.57219672 0.51025602
0.33159609 0.22230337 0.56866928
0.60916489 0.31611855 0.45102807
0.28236672 0.51723733 0.65913397
0.48525782 0.61155467 0.44660280
0.33582018 0.10583456 0.66161206
0.22493948 0.21035875 0.46550556
0.66316378 0.28044688 0.31635074
0.70737576 0.30004085 0.56374034
0.14016738 0.53911457 0.69989217
0.37262562 0.58569089 0.75364741
0.39550375 0.81748756 0.51113633
0.47179014 0.65755858 0.30478886
0.57973192 0.70004674 0.52068097
0.33045828 0.77651634 0.51100468
position of ions in cartesian coordinates (Angst):
4.72956740 2.31878270 4.82983140
5.70194770 4.73106910 4.41565300
3.05002520 3.55026280 6.62460310
3.31970090 5.72196720 5.10256020
3.31596090 2.22303370 5.68669280
6.09164890 3.16118550 4.51028070
2.82366720 5.17237330 6.59133970
4.85257820 6.11554670 4.46602800
3.35820180 1.05834560 6.61612060
2.24939480 2.10358750 4.65505560
6.63163780 2.80446880 3.16350740
7.07375760 3.00040850 5.63740340
1.40167380 5.39114570 6.99892170
3.72625620 5.85690890 7.53647410
3.95503750 8.17487560 5.11136330
4.71790140 6.57558580 3.04788860
5.79731920 7.00046740 5.20680970
3.30458280 7.76516340 5.11004680
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1350
Maximum index for augmentation-charges 4066 (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 : 640
total energy-change (2. order) : 0.3711159E+03 (-0.1434200E+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 = 1142.66246768
-Hartree energ DENC = -2934.04008426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42620553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02094969
eigenvalues EBANDS = -270.63651215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.11594511 eV
energy without entropy = 371.13689479 energy(sigma->0) = 371.12292833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3673766E+03 (-0.3557442E+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 = 1142.66246768
-Hartree energ DENC = -2934.04008426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42620553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00415261
eigenvalues EBANDS = -638.03825875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.73930080 eV
energy without entropy = 3.73514819 energy(sigma->0) = 3.73791660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.9975781E+02 (-0.9942687E+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 = 1142.66246768
-Hartree energ DENC = -2934.04008426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42620553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01517681
eigenvalues EBANDS = -737.80709383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.01851007 eV
energy without entropy = -96.03368688 energy(sigma->0) = -96.02356901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4474071E+01 (-0.4461312E+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 = 1142.66246768
-Hartree energ DENC = -2934.04008426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42620553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01957746
eigenvalues EBANDS = -742.28556588
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.49258148 eV
energy without entropy = -100.51215894 energy(sigma->0) = -100.49910730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8732818E-01 (-0.8727826E-01)
number of electron 50.0000051 magnetization
augmentation part 2.6995991 magnetization
Broyden mixing:
rms(total) = 0.22603E+01 rms(broyden)= 0.22594E+01
rms(prec ) = 0.27632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -2934.04008426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.42620553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01929424
eigenvalues EBANDS = -742.37261085
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.57990967 eV
energy without entropy = -100.59920390 energy(sigma->0) = -100.58634108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8610737E+01 (-0.3090098E+01)
number of electron 50.0000044 magnetization
augmentation part 2.1336674 magnetization
Broyden mixing:
rms(total) = 0.11827E+01 rms(broyden)= 0.11823E+01
rms(prec ) = 0.13134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
1.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3036.36676702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15353925
PAW double counting = 3141.58200675 -3079.96280660
entropy T*S EENTRO = 0.01899938
eigenvalues EBANDS = -636.69176323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.96917259 eV
energy without entropy = -91.98817197 energy(sigma->0) = -91.97550572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8197031E+00 (-0.1745414E+00)
number of electron 50.0000043 magnetization
augmentation part 2.0428918 magnetization
Broyden mixing:
rms(total) = 0.48121E+00 rms(broyden)= 0.48114E+00
rms(prec ) = 0.58661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
1.1230 1.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3063.30191686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26712887
PAW double counting = 4836.98277995 -4775.48941992
entropy T*S EENTRO = 0.01624536
eigenvalues EBANDS = -610.92190578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.14946949 eV
energy without entropy = -91.16571485 energy(sigma->0) = -91.15488461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3773678E+00 (-0.5312418E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0641613 magnetization
Broyden mixing:
rms(total) = 0.17008E+00 rms(broyden)= 0.17007E+00
rms(prec ) = 0.23184E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.1895 1.1089 1.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3078.81150933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49462216
PAW double counting = 5563.36371505 -5501.87190994
entropy T*S EENTRO = 0.01433684
eigenvalues EBANDS = -596.25897531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77210166 eV
energy without entropy = -90.78643849 energy(sigma->0) = -90.77688060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9276341E-01 (-0.1333787E-01)
number of electron 50.0000043 magnetization
augmentation part 2.0651632 magnetization
Broyden mixing:
rms(total) = 0.42360E-01 rms(broyden)= 0.42337E-01
rms(prec ) = 0.87321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5251
2.3800 1.0870 1.0870 1.5465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3095.46205224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52167055
PAW double counting = 5868.47677627 -5807.04135274
entropy T*S EENTRO = 0.01376971
eigenvalues EBANDS = -580.48576868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67933824 eV
energy without entropy = -90.69310795 energy(sigma->0) = -90.68392815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1014924E-01 (-0.3534823E-02)
number of electron 50.0000043 magnetization
augmentation part 2.0570899 magnetization
Broyden mixing:
rms(total) = 0.27896E-01 rms(broyden)= 0.27886E-01
rms(prec ) = 0.54028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6458
2.4990 2.4990 0.9475 1.1418 1.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3104.44146192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86823256
PAW double counting = 5879.22241402 -5817.79675578
entropy T*S EENTRO = 0.01369646
eigenvalues EBANDS = -571.83293321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.66918900 eV
energy without entropy = -90.68288546 energy(sigma->0) = -90.67375449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3893816E-02 (-0.8421577E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0618657 magnetization
Broyden mixing:
rms(total) = 0.13766E-01 rms(broyden)= 0.13760E-01
rms(prec ) = 0.29864E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5909
2.6586 2.2054 0.9715 1.3923 1.1588 1.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3107.32103908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84457310
PAW double counting = 5801.10682060 -5739.64055920
entropy T*S EENTRO = 0.01362283
eigenvalues EBANDS = -568.97411995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67308282 eV
energy without entropy = -90.68670565 energy(sigma->0) = -90.67762376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2754890E-02 (-0.1733682E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0611635 magnetization
Broyden mixing:
rms(total) = 0.87620E-02 rms(broyden)= 0.87614E-02
rms(prec ) = 0.19610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7643
3.5727 2.5081 2.0501 1.1282 1.1282 0.9813 0.9813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3109.73220363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92377768
PAW double counting = 5817.51726698 -5756.04952836
entropy T*S EENTRO = 0.01356812
eigenvalues EBANDS = -566.64633738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67583771 eV
energy without entropy = -90.68940583 energy(sigma->0) = -90.68036042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.4196811E-02 (-0.1578106E-03)
number of electron 50.0000043 magnetization
augmentation part 2.0611010 magnetization
Broyden mixing:
rms(total) = 0.60365E-02 rms(broyden)= 0.60348E-02
rms(prec ) = 0.10799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
3.6578 2.5007 2.1457 0.9320 1.1105 1.1105 1.1548 1.1548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3111.62067562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93679350
PAW double counting = 5812.50106338 -5751.02616101
entropy T*S EENTRO = 0.01354831
eigenvalues EBANDS = -564.78222195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68003452 eV
energy without entropy = -90.69358283 energy(sigma->0) = -90.68455062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.3273713E-02 (-0.8717701E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0602657 magnetization
Broyden mixing:
rms(total) = 0.34123E-02 rms(broyden)= 0.34090E-02
rms(prec ) = 0.64770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8748
5.2821 2.6663 2.2904 1.4693 1.1117 1.1117 0.8947 1.0235 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3112.27073914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94714691
PAW double counting = 5818.55305859 -5757.08153191
entropy T*S EENTRO = 0.01362465
eigenvalues EBANDS = -564.14248621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68330823 eV
energy without entropy = -90.69693288 energy(sigma->0) = -90.68784978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1917768E-02 (-0.2938643E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0598175 magnetization
Broyden mixing:
rms(total) = 0.39480E-02 rms(broyden)= 0.39473E-02
rms(prec ) = 0.56179E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8637
5.6950 2.7228 2.3581 1.7213 1.0988 1.0988 0.9466 0.9466 1.0246 1.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3112.58481618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94932007
PAW double counting = 5821.48860644 -5760.01825383
entropy T*S EENTRO = 0.01363879
eigenvalues EBANDS = -563.83134018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68522600 eV
energy without entropy = -90.69886479 energy(sigma->0) = -90.68977226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.1229758E-02 (-0.3588278E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0600174 magnetization
Broyden mixing:
rms(total) = 0.21213E-02 rms(broyden)= 0.21192E-02
rms(prec ) = 0.31700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
6.8085 3.1335 2.5647 1.9629 1.1635 1.1635 1.1703 0.9930 0.9120 0.9908
0.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3112.59147726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94483152
PAW double counting = 5819.77054619 -5758.29957526
entropy T*S EENTRO = 0.01361582
eigenvalues EBANDS = -563.82201565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68645576 eV
energy without entropy = -90.70007158 energy(sigma->0) = -90.69099437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.7576038E-03 (-0.1323095E-04)
number of electron 50.0000043 magnetization
augmentation part 2.0605708 magnetization
Broyden mixing:
rms(total) = 0.17212E-02 rms(broyden)= 0.17204E-02
rms(prec ) = 0.22439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
6.9218 3.3257 2.4738 2.1743 1.1451 1.1451 0.9243 1.1591 1.1006 1.1006
0.9374 0.9374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3112.47771565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93720503
PAW double counting = 5817.81972523 -5756.34747083
entropy T*S EENTRO = 0.01363000
eigenvalues EBANDS = -563.93020602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68721336 eV
energy without entropy = -90.70084336 energy(sigma->0) = -90.69175670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2175115E-03 (-0.3088942E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0605929 magnetization
Broyden mixing:
rms(total) = 0.87488E-03 rms(broyden)= 0.87456E-03
rms(prec ) = 0.11534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0359
7.3354 4.0218 2.5604 2.5604 1.7304 1.1449 1.1449 1.0597 1.0597 0.9236
0.9236 1.0007 1.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3112.46942755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93621412
PAW double counting = 5817.25930532 -5755.78703293
entropy T*S EENTRO = 0.01363341
eigenvalues EBANDS = -563.93774213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68743087 eV
energy without entropy = -90.70106428 energy(sigma->0) = -90.69197534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 521
total energy-change (2. order) :-0.1841884E-03 (-0.2893708E-05)
number of electron 50.0000043 magnetization
augmentation part 2.0603858 magnetization
Broyden mixing:
rms(total) = 0.35361E-03 rms(broyden)= 0.35304E-03
rms(prec ) = 0.48395E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9876
7.5264 4.2658 2.6385 2.4561 1.8732 1.0055 1.0055 1.1087 1.1087 0.9826
0.9826 0.8962 0.9882 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3112.46058413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93658899
PAW double counting = 5817.89336245 -5756.42123173
entropy T*S EENTRO = 0.01363756
eigenvalues EBANDS = -563.94700708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68761506 eV
energy without entropy = -90.70125262 energy(sigma->0) = -90.69216091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2280978E-04 (-0.1978135E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0603652 magnetization
Broyden mixing:
rms(total) = 0.22159E-03 rms(broyden)= 0.22155E-03
rms(prec ) = 0.31624E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0518
7.8031 4.6268 2.6938 2.6938 2.0437 1.5817 1.0171 1.0171 1.1516 1.1516
1.0960 1.0960 0.9441 0.9306 0.9306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3112.46201813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93693281
PAW double counting = 5818.18236244 -5756.71028033
entropy T*S EENTRO = 0.01363837
eigenvalues EBANDS = -563.94589191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68763787 eV
energy without entropy = -90.70127624 energy(sigma->0) = -90.69218400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 403
total energy-change (2. order) :-0.3531255E-04 (-0.5832170E-06)
number of electron 50.0000043 magnetization
augmentation part 2.0603688 magnetization
Broyden mixing:
rms(total) = 0.18179E-03 rms(broyden)= 0.18156E-03
rms(prec ) = 0.24032E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0147
7.9068 4.8007 2.8929 2.5692 1.8626 1.8626 1.1022 1.1022 1.0119 1.0119
1.1488 1.1488 0.9974 0.9974 0.9098 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3112.45982800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93694415
PAW double counting = 5817.99867979 -5756.52663278
entropy T*S EENTRO = 0.01363935
eigenvalues EBANDS = -563.94809457
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68767318 eV
energy without entropy = -90.70131253 energy(sigma->0) = -90.69221963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2678557E-05 (-0.8134189E-07)
number of electron 50.0000043 magnetization
augmentation part 2.0603688 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.66246768
-Hartree energ DENC = -3112.46595462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93715823
PAW double counting = 5818.11569768 -5756.64371458
entropy T*S EENTRO = 0.01363817
eigenvalues EBANDS = -563.94211963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.68767586 eV
energy without entropy = -90.70131403 energy(sigma->0) = -90.69222192
--------------------------------------------------------------------------------------------------------
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 -79.6048 2 -79.5137 3 -79.6981 4 -79.5943 5 -93.1475
6 -93.0180 7 -93.1960 8 -93.2329 9 -39.6784 10 -39.5909
11 -39.5909 12 -39.5447 13 -39.9006 14 -39.6902 15 -40.6782
16 -39.6519 17 -39.7176 18 -40.8461
E-fermi : -5.6282 XC(G=0): -2.5674 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2489 2.00000
2 -23.7501 2.00000
3 -23.6250 2.00000
4 -23.1025 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
13.668 -16.746 -0.035 -0.025 -0.002 0.044 0.032 0.003
-16.746 20.547 0.044 0.032 0.003 -0.056 -0.041 -0.003
-0.035 0.044 -10.229 0.010 -0.043 12.632 -0.013 0.057
-0.025 0.032 0.010 -10.230 0.057 -0.013 12.634 -0.076
-0.002 0.003 -0.043 0.057 -10.334 0.057 -0.076 12.772
0.044 -0.056 12.632 -0.013 0.057 -15.519 0.018 -0.077
0.032 -0.041 -0.013 12.634 -0.076 0.018 -15.521 0.103
0.003 -0.003 0.057 -0.076 12.772 -0.077 0.103 -15.707
total augmentation occupancy for first ion, spin component: 1
3.013 0.575 0.128 0.082 0.007 0.052 0.033 0.002
0.575 0.140 0.113 0.082 0.004 0.023 0.016 0.001
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0.082 0.082 -0.030 2.275 -0.102 -0.015 0.281 -0.077
0.007 0.004 0.093 -0.102 2.474 0.060 -0.077 0.421
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0.002 0.001 0.060 -0.077 0.421 0.017 -0.021 0.080
------------------------ 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 321.08423 1261.34810 -439.77200 -81.16547 -80.72047 -663.56199
Hartree 978.67448 1700.88560 432.90531 -57.95802 -60.77045 -437.53260
E(xc) -204.35739 -203.87006 -205.00286 -0.06671 -0.01319 -0.54496
Local -1872.25334 -3520.98106 -587.53250 138.68613 140.81001 1082.35819
n-local 14.72954 13.65209 15.21190 0.82249 -0.09707 -0.22457
augment 7.33836 7.13173 8.06520 -0.02509 0.01761 0.71333
Kinetic 741.64987 736.13740 763.91847 -2.11746 1.25035 20.69044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6011822 1.8368509 -4.6734097 -1.8241404 0.4767843 1.8978376
in kB -8.9740871 2.9429608 -7.4876310 -2.9225964 0.7638930 3.0406724
external PRESSURE = -4.5062524 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
-----------------------------------------------------------------------------------------------
-.376E+02 0.191E+03 0.743E+02 0.367E+02 -.205E+03 -.846E+02 0.548E+00 0.139E+02 0.106E+02 0.890E-04 -.849E-03 -.375E-03
-.170E+03 -.623E+02 0.833E+02 0.179E+03 0.665E+02 -.864E+02 -.914E+01 -.425E+01 0.312E+01 0.194E-03 0.146E-03 -.210E-03
0.960E+02 0.712E+02 -.189E+03 -.969E+02 -.777E+02 0.208E+03 0.967E+00 0.619E+01 -.185E+02 -.162E-03 -.602E-04 0.537E-03
0.145E+03 -.118E+03 0.803E+02 -.161E+03 0.121E+03 -.974E+02 0.164E+02 -.226E+01 0.170E+02 -.105E-03 0.412E-03 0.349E-05
0.101E+03 0.152E+03 -.127E+02 -.104E+03 -.155E+03 0.122E+02 0.302E+01 0.256E+01 0.291E+00 0.257E-03 0.920E-04 0.765E-04
-.179E+03 0.861E+02 0.438E+02 0.181E+03 -.856E+02 -.442E+02 -.168E+01 -.398E+00 0.400E+00 -.235E-03 -.505E-03 -.113E-04
0.104E+03 -.955E+02 -.139E+03 -.103E+03 0.969E+02 0.142E+03 -.733E+00 -.147E+01 -.343E+01 -.162E-04 -.312E-03 0.366E-03
-.508E+02 -.162E+03 0.688E+02 0.559E+02 0.162E+03 -.715E+02 -.561E+01 -.134E+01 0.257E+01 0.640E-04 0.422E-03 -.101E-03
0.757E+01 0.413E+02 -.303E+02 -.744E+01 -.437E+02 0.322E+02 -.795E-01 0.247E+01 -.199E+01 0.569E-05 -.768E-04 0.255E-04
0.425E+02 0.200E+02 0.303E+02 -.448E+02 -.203E+02 -.325E+02 0.224E+01 0.250E+00 0.223E+01 -.108E-04 -.364E-04 -.187E-04
-.297E+02 0.182E+02 0.438E+02 0.308E+02 -.191E+02 -.465E+02 -.112E+01 0.679E+00 0.286E+01 0.311E-04 -.667E-04 -.795E-04
-.436E+02 0.129E+02 -.286E+02 0.456E+02 -.133E+02 0.307E+02 -.200E+01 0.293E+00 -.232E+01 0.402E-04 -.314E-04 0.431E-04
0.468E+02 -.148E+02 -.230E+02 -.497E+02 0.154E+02 0.235E+02 0.298E+01 -.399E+00 -.958E+00 -.214E-04 -.848E-06 0.754E-04
-.149E+02 -.274E+02 -.475E+02 0.170E+02 0.289E+02 0.499E+02 -.198E+01 -.152E+01 -.204E+01 0.339E-05 0.452E-04 0.754E-04
-.127E+02 -.361E+02 -.735E+00 0.162E+02 0.391E+02 0.847E+00 -.401E+01 -.270E+01 -.912E-01 0.208E-04 0.671E-04 0.560E-05
-.139E+01 -.256E+02 0.496E+02 0.877E+00 0.267E+02 -.523E+02 0.202E+00 -.920E+00 0.300E+01 0.295E-04 0.930E-04 -.709E-04
-.359E+02 -.374E+02 -.157E+02 0.376E+02 0.394E+02 0.174E+02 -.212E+01 -.179E+01 -.149E+01 -.199E-04 0.950E-04 -.542E-05
0.296E+02 -.255E+02 0.102E+01 -.334E+02 0.237E+02 -.103E+01 0.423E+01 0.255E+01 -.520E-01 0.293E-04 0.801E-04 0.186E-04
-----------------------------------------------------------------------------------------------
-.212E+01 -.118E+02 -.112E+02 0.426E-13 -.178E-13 0.642E-13 0.213E+01 0.118E+02 0.112E+02 0.193E-03 -.486E-03 0.356E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72957 2.31878 4.82983 -0.360917 -0.417949 0.334268
5.70195 4.73107 4.41565 0.239020 0.030845 -0.037023
3.05003 3.55026 6.62460 0.076435 -0.304738 0.054430
3.31970 5.72197 5.10256 0.497698 0.052751 -0.163760
3.31596 2.22303 5.68669 0.239911 0.009102 -0.241301
6.09165 3.16119 4.51028 0.169630 0.075023 0.018246
2.82367 5.17237 6.59134 0.386009 -0.065507 -0.208585
4.85258 6.11555 4.46603 -0.450005 -0.460332 -0.155975
3.35820 1.05835 6.61612 0.045770 0.049179 -0.097238
2.24939 2.10359 4.65506 -0.076416 -0.032196 0.094053
6.63164 2.80447 3.16351 -0.002793 -0.244779 0.212166
7.07376 3.00041 5.63740 -0.087159 -0.105497 -0.245283
1.40167 5.39115 6.99892 0.076861 0.200070 -0.447417
3.72626 5.85691 7.53647 0.112713 -0.007720 0.381694
3.95504 8.17488 5.11136 -0.501224 0.288491 0.021042
4.71790 6.57559 3.04789 -0.311850 0.092573 0.289870
5.79732 7.00047 5.20681 -0.428920 0.138645 0.252081
3.30458 7.76516 5.11005 0.375238 0.702038 -0.061268
-----------------------------------------------------------------------------------
total drift: 0.004682 -0.036212 -0.014182
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.6876758635 eV
energy without entropy= -90.7013140317 energy(sigma->0) = -90.69222192
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.215
2 1.232 3.002 0.004 4.239
3 1.236 2.975 0.005 4.216
4 1.241 2.941 0.005 4.187
5 0.671 0.946 0.299 1.916
6 0.671 0.962 0.320 1.953
7 0.674 0.957 0.301 1.932
8 0.671 0.930 0.292 1.893
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.150 0.001 0.000 0.151
13 0.150 0.001 0.000 0.151
14 0.154 0.001 0.000 0.155
15 0.157 0.001 0.000 0.158
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.15 15.70 1.23 26.08
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.650
User time (sec): 158.906
System time (sec): 0.744
Elapsed time (sec): 159.821
Maximum memory used (kb): 887456.
Average memory used (kb): N/A
Minor page faults: 148676
Major page faults: 0
Voluntary context switches: 3001