iterations/neb0_image03_iter94_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 00:51:43
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 0.467 0.236 0.484- 5 1.64 6 1.64
2 0.526 0.479 0.386- 6 1.64 8 1.65
3 0.326 0.366 0.674- 5 1.64 7 1.64
4 0.318 0.615 0.587- 18 0.96 7 1.66
5 0.330 0.237 0.574- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.588 0.336 0.434- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.271 0.516 0.712- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.534 0.644 0.384- 15 1.49 17 1.50 16 1.50 2 1.65
9 0.329 0.114 0.658- 5 1.49
10 0.213 0.239 0.481- 5 1.49
11 0.654 0.271 0.319- 6 1.48
12 0.683 0.355 0.547- 6 1.49
13 0.122 0.514 0.723- 7 1.49
14 0.335 0.558 0.839- 7 1.49
15 0.399 0.703 0.361- 8 1.49
16 0.621 0.686 0.269- 8 1.50
17 0.593 0.696 0.511- 8 1.50
18 0.301 0.709 0.590- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467128550 0.235678230 0.484160920
0.526291140 0.479492640 0.386375740
0.325860960 0.365934570 0.674249760
0.318414240 0.614721390 0.586792740
0.329511920 0.236507190 0.573665980
0.587870960 0.335610030 0.434311530
0.270543070 0.515704270 0.711688720
0.533924430 0.644283910 0.383559620
0.329010830 0.113555560 0.657663710
0.213045220 0.238955500 0.480609690
0.654434940 0.271111490 0.318719100
0.682693540 0.354547870 0.547423860
0.121780100 0.514153870 0.722825490
0.335244470 0.557637740 0.838806820
0.399007620 0.703059070 0.360902190
0.620912410 0.686248850 0.268674150
0.593337690 0.696078910 0.510979420
0.301074030 0.709236860 0.589648570
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)
0.46712855 0.23567823 0.48416092
0.52629114 0.47949264 0.38637574
0.32586096 0.36593457 0.67424976
0.31841424 0.61472139 0.58679274
0.32951192 0.23650719 0.57366598
0.58787096 0.33561003 0.43431153
0.27054307 0.51570427 0.71168872
0.53392443 0.64428391 0.38355962
0.32901083 0.11355556 0.65766371
0.21304522 0.23895550 0.48060969
0.65443494 0.27111149 0.31871910
0.68269354 0.35454787 0.54742386
0.12178010 0.51415387 0.72282549
0.33524447 0.55763774 0.83880682
0.39900762 0.70305907 0.36090219
0.62091241 0.68624885 0.26867415
0.59333769 0.69607891 0.51097942
0.30107403 0.70923686 0.58964857
position of ions in cartesian coordinates (Angst):
4.67128550 2.35678230 4.84160920
5.26291140 4.79492640 3.86375740
3.25860960 3.65934570 6.74249760
3.18414240 6.14721390 5.86792740
3.29511920 2.36507190 5.73665980
5.87870960 3.35610030 4.34311530
2.70543070 5.15704270 7.11688720
5.33924430 6.44283910 3.83559620
3.29010830 1.13555560 6.57663710
2.13045220 2.38955500 4.80609690
6.54434940 2.71111490 3.18719100
6.82693540 3.54547870 5.47423860
1.21780100 5.14153870 7.22825490
3.35244470 5.57637740 8.38806820
3.99007620 7.03059070 3.60902190
6.20912410 6.86248850 2.68674150
5.93337690 6.96078910 5.10979420
3.01074030 7.09236860 5.89648570
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1335
Maximum index for augmentation-charges 4067 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3670468E+03 (-0.1432026E+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 = 966.42148607
-Hartree energ DENC = -2760.36129762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97012605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00472912
eigenvalues EBANDS = -271.70362557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.04677779 eV
energy without entropy = 367.05150691 energy(sigma->0) = 367.04835416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3638601E+03 (-0.3505464E+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 = 966.42148607
-Hartree energ DENC = -2760.36129762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97012605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144984
eigenvalues EBANDS = -635.56995110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.18663123 eV
energy without entropy = 3.18518138 energy(sigma->0) = 3.18614794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9876223E+02 (-0.9844335E+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 = 966.42148607
-Hartree energ DENC = -2760.36129762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97012605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02402364
eigenvalues EBANDS = -734.35475371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57559759 eV
energy without entropy = -95.59962123 energy(sigma->0) = -95.58360547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4570138E+01 (-0.4560477E+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 = 966.42148607
-Hartree energ DENC = -2760.36129762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97012605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03150145
eigenvalues EBANDS = -738.93236957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.14573564 eV
energy without entropy = -100.17723709 energy(sigma->0) = -100.15623612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8913088E-01 (-0.8909505E-01)
number of electron 49.9999842 magnetization
augmentation part 2.6740769 magnetization
Broyden mixing:
rms(total) = 0.22198E+01 rms(broyden)= 0.22187E+01
rms(prec ) = 0.27309E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2760.36129762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.97012605
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03096047
eigenvalues EBANDS = -739.02095946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23486652 eV
energy without entropy = -100.26582698 energy(sigma->0) = -100.24518667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8585217E+01 (-0.3067076E+01)
number of electron 49.9999872 magnetization
augmentation part 2.1145063 magnetization
Broyden mixing:
rms(total) = 0.11617E+01 rms(broyden)= 0.11613E+01
rms(prec ) = 0.12984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1742
1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2863.46579031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67023512
PAW double counting = 3100.42995696 -3038.84344534
entropy T*S EENTRO = 0.02635440
eigenvalues EBANDS = -632.52359763
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64964953 eV
energy without entropy = -91.67600394 energy(sigma->0) = -91.65843433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8414057E+00 (-0.1824424E+00)
number of electron 49.9999875 magnetization
augmentation part 2.0271988 magnetization
Broyden mixing:
rms(total) = 0.48183E+00 rms(broyden)= 0.48176E+00
rms(prec ) = 0.59158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
1.1406 1.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2890.40815072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77798330
PAW double counting = 4717.73745068 -4656.26953430
entropy T*S EENTRO = 0.02582332
eigenvalues EBANDS = -606.72845340
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80824386 eV
energy without entropy = -90.83406718 energy(sigma->0) = -90.81685164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4015606E+00 (-0.5613534E-01)
number of electron 49.9999873 magnetization
augmentation part 2.0497382 magnetization
Broyden mixing:
rms(total) = 0.16689E+00 rms(broyden)= 0.16687E+00
rms(prec ) = 0.23281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4625
2.1877 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2905.93944352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02669022
PAW double counting = 5429.53079219 -5368.06859868
entropy T*S EENTRO = 0.02570425
eigenvalues EBANDS = -592.03846495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40668323 eV
energy without entropy = -90.43238748 energy(sigma->0) = -90.41525131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9554542E-01 (-0.1357334E-01)
number of electron 49.9999873 magnetization
augmentation part 2.0537426 magnetization
Broyden mixing:
rms(total) = 0.44882E-01 rms(broyden)= 0.44859E-01
rms(prec ) = 0.92684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4403
2.3102 1.1269 1.1622 1.1622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2922.03502659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.03680541
PAW double counting = 5728.43078884 -5667.02258313
entropy T*S EENTRO = 0.02463384
eigenvalues EBANDS = -576.80239343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31113781 eV
energy without entropy = -90.33577165 energy(sigma->0) = -90.31934909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8256456E-02 (-0.4271825E-02)
number of electron 49.9999874 magnetization
augmentation part 2.0441216 magnetization
Broyden mixing:
rms(total) = 0.33342E-01 rms(broyden)= 0.33325E-01
rms(prec ) = 0.62338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.0807 2.0807 0.8928 1.1052 1.1052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2929.69657947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35781439
PAW double counting = 5757.90048249 -5696.50598178
entropy T*S EENTRO = 0.02434756
eigenvalues EBANDS = -569.43960181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30288135 eV
energy without entropy = -90.32722891 energy(sigma->0) = -90.31099721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2916059E-02 (-0.6251951E-03)
number of electron 49.9999874 magnetization
augmentation part 2.0463794 magnetization
Broyden mixing:
rms(total) = 0.11589E-01 rms(broyden)= 0.11585E-01
rms(prec ) = 0.36611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.6533 2.3045 0.9820 0.9820 1.1210 1.1210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2931.99998654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36198922
PAW double counting = 5715.55533505 -5654.12940271
entropy T*S EENTRO = 0.02542460
eigenvalues EBANDS = -567.17579430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30579741 eV
energy without entropy = -90.33122201 energy(sigma->0) = -90.31427228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.2600541E-02 (-0.4945279E-03)
number of electron 49.9999874 magnetization
augmentation part 2.0477149 magnetization
Broyden mixing:
rms(total) = 0.12091E-01 rms(broyden)= 0.12088E-01
rms(prec ) = 0.24568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
2.9262 2.6570 1.1982 1.1982 0.9507 1.0947 1.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2935.41603111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45568238
PAW double counting = 5708.60838408 -5647.16856893
entropy T*S EENTRO = 0.02538224
eigenvalues EBANDS = -563.86988388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30839795 eV
energy without entropy = -90.33378019 energy(sigma->0) = -90.31685870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.4956125E-02 (-0.3248042E-03)
number of electron 49.9999874 magnetization
augmentation part 2.0460137 magnetization
Broyden mixing:
rms(total) = 0.99666E-02 rms(broyden)= 0.99616E-02
rms(prec ) = 0.16000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6620
3.6389 2.6102 2.0456 0.8744 1.0461 1.0461 1.0173 1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2937.28874678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46664398
PAW double counting = 5692.95540158 -5631.50968708
entropy T*S EENTRO = 0.02459935
eigenvalues EBANDS = -562.01820239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31335408 eV
energy without entropy = -90.33795343 energy(sigma->0) = -90.32155386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2658661E-02 (-0.8656121E-04)
number of electron 49.9999874 magnetization
augmentation part 2.0458744 magnetization
Broyden mixing:
rms(total) = 0.71911E-02 rms(broyden)= 0.71903E-02
rms(prec ) = 0.10788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
4.3312 2.5645 2.2638 1.1726 1.1726 0.9545 0.9545 0.9751 0.9751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2938.13777693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48733793
PAW double counting = 5700.80250630 -5639.35536567
entropy T*S EENTRO = 0.02474087
eigenvalues EBANDS = -561.19409250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31601274 eV
energy without entropy = -90.34075361 energy(sigma->0) = -90.32425970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2370929E-02 (-0.1091758E-03)
number of electron 49.9999874 magnetization
augmentation part 2.0463874 magnetization
Broyden mixing:
rms(total) = 0.29208E-02 rms(broyden)= 0.29139E-02
rms(prec ) = 0.53832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7754
5.2308 2.5993 2.2910 1.1777 1.1777 1.2581 0.9447 1.0196 1.0277 1.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2938.48677971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49067310
PAW double counting = 5699.83835654 -5638.39178884
entropy T*S EENTRO = 0.02503931
eigenvalues EBANDS = -560.85052134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31838367 eV
energy without entropy = -90.34342298 energy(sigma->0) = -90.32673010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1608504E-02 (-0.1793261E-04)
number of electron 49.9999874 magnetization
augmentation part 2.0466790 magnetization
Broyden mixing:
rms(total) = 0.20596E-02 rms(broyden)= 0.20591E-02
rms(prec ) = 0.34678E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8953
5.9428 3.0725 2.5945 1.8879 1.1649 1.1649 0.9181 1.0375 1.0375 1.0139
1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2938.47440560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48175546
PAW double counting = 5700.16007186 -5638.71294776
entropy T*S EENTRO = 0.02504932
eigenvalues EBANDS = -560.85615271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31999217 eV
energy without entropy = -90.34504149 energy(sigma->0) = -90.32834194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.1067442E-02 (-0.1153021E-04)
number of electron 49.9999874 magnetization
augmentation part 2.0467242 magnetization
Broyden mixing:
rms(total) = 0.14285E-02 rms(broyden)= 0.14284E-02
rms(prec ) = 0.20113E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9199
6.5200 3.1950 2.3802 2.2821 1.0250 1.0250 1.3530 1.1867 1.1867 1.0319
0.9264 0.9264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2938.54766012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47963711
PAW double counting = 5701.45676890 -5640.01019688
entropy T*S EENTRO = 0.02508068
eigenvalues EBANDS = -560.78132658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32105961 eV
energy without entropy = -90.34614029 energy(sigma->0) = -90.32941984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3203424E-03 (-0.4542529E-05)
number of electron 49.9999874 magnetization
augmentation part 2.0464673 magnetization
Broyden mixing:
rms(total) = 0.50501E-03 rms(broyden)= 0.50414E-03
rms(prec ) = 0.81372E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9724
7.0931 3.7091 2.4278 2.4278 1.0194 1.0194 1.3758 1.3758 1.1704 1.1704
0.9450 0.9536 0.9536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2938.54109082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47846484
PAW double counting = 5701.21368226 -5639.76749828
entropy T*S EENTRO = 0.02502683
eigenvalues EBANDS = -560.78660205
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32137996 eV
energy without entropy = -90.34640678 energy(sigma->0) = -90.32972223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1333220E-03 (-0.1254984E-05)
number of electron 49.9999874 magnetization
augmentation part 2.0464893 magnetization
Broyden mixing:
rms(total) = 0.39217E-03 rms(broyden)= 0.39193E-03
rms(prec ) = 0.56309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9774
7.3018 3.9148 2.5382 2.1803 1.6605 1.6605 1.0192 1.0192 1.1739 1.1739
1.2167 0.9476 0.9476 0.9290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2938.50697257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47697095
PAW double counting = 5701.17930783 -5639.73282330
entropy T*S EENTRO = 0.02501809
eigenvalues EBANDS = -560.81965152
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32151328 eV
energy without entropy = -90.34653136 energy(sigma->0) = -90.32985264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5716171E-04 (-0.6786626E-06)
number of electron 49.9999874 magnetization
augmentation part 2.0465182 magnetization
Broyden mixing:
rms(total) = 0.30250E-03 rms(broyden)= 0.30241E-03
rms(prec ) = 0.41568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0230
7.7393 4.4556 2.6455 2.6455 1.9421 1.0149 1.0149 1.1889 1.1889 1.2296
1.2296 1.2016 0.9320 0.9585 0.9585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2938.50946090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47745768
PAW double counting = 5701.14617705 -5639.69960676
entropy T*S EENTRO = 0.02503063
eigenvalues EBANDS = -560.81780542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32157044 eV
energy without entropy = -90.34660107 energy(sigma->0) = -90.32991398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.3256385E-04 (-0.4087406E-06)
number of electron 49.9999874 magnetization
augmentation part 2.0464995 magnetization
Broyden mixing:
rms(total) = 0.14960E-03 rms(broyden)= 0.14952E-03
rms(prec ) = 0.20616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0041
7.7682 4.5650 2.6710 2.6000 2.0259 1.4148 1.4148 1.0190 1.0190 1.3864
1.1626 1.1626 0.9935 0.9935 0.9346 0.9346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2938.51078905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47763153
PAW double counting = 5700.93200597 -5639.48549386
entropy T*S EENTRO = 0.02503747
eigenvalues EBANDS = -560.81663231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32160300 eV
energy without entropy = -90.34664047 energy(sigma->0) = -90.32994883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7384005E-05 (-0.2069308E-06)
number of electron 49.9999874 magnetization
augmentation part 2.0464995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 966.42148607
-Hartree energ DENC = -2938.51118917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47762036
PAW double counting = 5700.90450056 -5639.45800104
entropy T*S EENTRO = 0.02503336
eigenvalues EBANDS = -560.81621172
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32161039 eV
energy without entropy = -90.34664375 energy(sigma->0) = -90.32995484
--------------------------------------------------------------------------------------------------------
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 -79.6471 2 -79.5466 3 -79.7247 4 -79.6498 5 -93.1410
6 -93.0317 7 -93.0455 8 -92.5664 9 -39.7046 10 -39.6734
11 -39.6151 12 -39.6076 13 -39.5530 14 -39.5544 15 -39.4943
16 -39.3488 17 -39.5053 18 -44.1548
E-fermi : -5.7027 XC(G=0): -2.6396 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2753 2.00000
2 -23.9769 2.00000
3 -23.6311 2.00000
4 -23.3049 2.00000
5 -14.0593 2.00000
6 -13.3805 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
13.672 -16.751 -0.047 -0.019 0.009 0.059 0.024 -0.011
-16.751 20.554 0.060 0.024 -0.011 -0.076 -0.031 0.014
-0.047 0.060 -10.248 0.016 -0.040 12.659 -0.022 0.054
-0.019 0.024 0.016 -10.247 0.063 -0.022 12.657 -0.084
0.009 -0.011 -0.040 0.063 -10.327 0.054 -0.084 12.764
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-0.011 0.014 0.054 -0.084 12.764 -0.072 0.113 -15.697
total augmentation occupancy for first ion, spin component: 1
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0.165 0.153 2.282 -0.033 0.080 0.290 -0.023 0.055
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-0.012 -0.006 0.055 -0.087 0.398 0.016 -0.024 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -92.13871 1152.00334 -93.44523 -55.70163 -84.91256 -657.45030
Hartree 697.36000 1519.63385 721.52031 -38.67740 -53.95545 -471.48277
E(xc) -204.46751 -203.29091 -204.47651 -0.04754 -0.08206 -0.41920
Local -1199.24226 -3206.38918 -1224.64904 89.65401 136.96242 1115.34477
n-local 16.31592 15.98608 16.09722 -0.36527 -0.12617 0.35095
augment 8.15091 5.54074 8.19152 0.30848 0.10566 0.51590
Kinetic 763.60644 706.01769 766.32057 4.85151 2.24779 12.70142
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8821473 -2.9653432 -2.9080974 0.0221479 0.2396200 -0.4392263
in kB -4.6177111 -4.7510056 -4.6592877 0.0354848 0.3839137 -0.7037185
external PRESSURE = -4.6760015 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
-----------------------------------------------------------------------------------------------
-.453E+02 0.192E+03 0.605E+02 0.488E+02 -.212E+03 -.683E+02 -.353E+01 0.193E+02 0.784E+01 0.611E-03 -.579E-03 -.308E-03
-.375E+02 -.394E+02 0.135E+03 0.237E+02 0.357E+02 -.144E+03 0.138E+02 0.367E+01 0.908E+01 0.608E-03 0.808E-04 0.391E-03
0.374E+02 0.663E+02 -.160E+03 -.269E+02 -.705E+02 0.172E+03 -.106E+02 0.430E+01 -.127E+02 0.199E-03 -.194E-03 0.954E-04
0.481E+02 -.131E+03 0.277E+02 -.320E+02 0.109E+03 -.527E+02 -.161E+02 0.210E+02 0.251E+02 0.357E-03 0.204E-03 -.140E-03
0.113E+03 0.141E+03 -.816E+01 -.115E+03 -.143E+03 0.770E+01 0.247E+01 0.218E+01 0.440E+00 0.398E-03 0.998E-05 0.416E-04
-.167E+03 0.605E+02 0.358E+02 0.171E+03 -.610E+02 -.358E+02 -.382E+01 0.587E+00 -.281E-01 0.315E-03 -.123E-02 0.333E-03
0.100E+03 -.576E+02 -.147E+03 -.102E+03 0.594E+02 0.150E+03 0.190E+01 -.172E+01 -.286E+01 0.157E-03 -.350E-03 -.532E-04
-.470E+02 -.145E+03 0.550E+02 0.477E+02 0.149E+03 -.556E+02 -.638E+00 -.393E+01 0.531E+00 0.118E-03 0.103E-02 -.114E-04
0.935E+01 0.429E+02 -.266E+02 -.934E+01 -.455E+02 0.284E+02 0.225E-02 0.260E+01 -.180E+01 0.237E-04 -.690E-04 -.199E-04
0.451E+02 0.156E+02 0.272E+02 -.475E+02 -.155E+02 -.291E+02 0.244E+01 -.473E-01 0.198E+01 -.299E-04 -.424E-04 -.143E-04
-.326E+02 0.240E+02 0.374E+02 0.341E+02 -.255E+02 -.399E+02 -.144E+01 0.139E+01 0.252E+01 0.296E-04 -.125E-03 0.430E-04
-.454E+02 0.250E+01 -.285E+02 0.474E+02 -.204E+01 0.310E+02 -.200E+01 -.383E+00 -.240E+01 0.203E-04 -.884E-04 -.211E-04
0.495E+02 -.554E+01 -.166E+02 -.526E+02 0.548E+01 0.169E+02 0.313E+01 0.332E-01 -.227E+00 -.560E-04 -.406E-04 0.151E-04
-.861E+01 -.173E+02 -.475E+02 0.999E+01 0.182E+02 0.502E+02 -.141E+01 -.890E+00 -.271E+01 0.334E-04 0.104E-04 0.326E-04
0.255E+02 -.306E+02 0.247E+02 -.283E+02 0.317E+02 -.253E+02 0.285E+01 -.120E+01 0.467E+00 0.867E-04 0.904E-04 0.291E-04
-.257E+02 -.221E+02 0.330E+02 0.275E+02 0.229E+02 -.353E+02 -.174E+01 -.860E+00 0.233E+01 0.145E-04 0.113E-03 0.306E-05
-.288E+02 -.290E+02 -.235E+02 0.299E+02 0.300E+02 0.260E+02 -.120E+01 -.105E+01 -.261E+01 -.402E-04 0.724E-04 -.457E-04
0.252E+02 -.104E+03 -.409E+01 -.268E+02 0.113E+03 0.417E+01 0.142E+01 -.844E+01 -.123E-01 0.495E-04 0.895E-04 0.316E-05
-----------------------------------------------------------------------------------------------
0.145E+02 -.366E+02 -.249E+02 0.320E-13 -.568E-13 -.977E-13 -.144E+02 0.365E+02 0.249E+02 0.289E-02 -.102E-02 0.373E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67129 2.35678 4.84161 -0.007067 0.008711 -0.004063
5.26291 4.79493 3.86376 0.044466 -0.025981 -0.021313
3.25861 3.65935 6.74250 -0.060191 0.058595 0.033708
3.18414 6.14721 5.86793 -0.017653 -0.590574 0.190632
3.29512 2.36507 5.73666 -0.007236 -0.050860 -0.019921
5.87871 3.35610 4.34312 -0.059655 0.068633 -0.028586
2.70543 5.15704 7.11689 0.069172 0.131344 -0.145600
5.33924 6.44284 3.83560 0.086869 0.119831 -0.060145
3.29011 1.13556 6.57664 0.007626 0.012885 -0.021675
2.13045 2.38956 4.80610 -0.017404 0.024324 0.033355
6.54435 2.71111 3.18719 0.012724 -0.071531 -0.063105
6.82694 3.54548 5.47424 0.046032 0.070842 0.042201
1.21780 5.14154 7.22825 0.022641 -0.017558 0.017554
3.35244 5.57638 8.38807 -0.033827 -0.027787 0.050345
3.99008 7.03059 3.60902 0.057789 -0.025196 -0.068440
6.20912 6.86249 2.68674 0.010214 -0.063676 0.090528
5.93338 6.96079 5.10979 -0.025391 -0.006978 -0.096114
3.01074 7.09237 5.89649 -0.129107 0.384978 0.070635
-----------------------------------------------------------------------------------
total drift: 0.029288 -0.020832 0.018170
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3216103871 eV
energy without entropy= -90.3466437488 energy(sigma->0) = -90.32995484
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.233 2.976 0.005 4.214
3 1.233 2.980 0.005 4.218
4 1.243 2.956 0.010 4.209
5 0.671 0.957 0.308 1.936
6 0.671 0.960 0.309 1.941
7 0.673 0.957 0.297 1.927
8 0.685 0.969 0.203 1.857
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 159.436
User time (sec): 158.616
System time (sec): 0.820
Elapsed time (sec): 159.603
Maximum memory used (kb): 887116.
Average memory used (kb): N/A
Minor page faults: 131714
Major page faults: 0
Voluntary context switches: 3531