./iterations/neb0_image01_iter287_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:54:02
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 0.461 0.260 0.481- 6 1.64 5 1.64
2 0.551 0.480 0.352- 6 1.64 8 1.65
3 0.323 0.366 0.688- 7 1.65 5 1.65
4 0.277 0.627 0.615- 18 0.97 7 1.65
5 0.327 0.247 0.575- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.593 0.340 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.510 0.730- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.335 0.116 0.645- 5 1.49
10 0.207 0.255 0.487- 5 1.49
11 0.660 0.253 0.327- 6 1.48
12 0.682 0.372 0.542- 6 1.49
13 0.107 0.492 0.742- 7 1.49
14 0.319 0.552 0.857- 7 1.49
15 0.410 0.686 0.302- 8 1.49
16 0.653 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.678 0.619- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460787830 0.259784900 0.480814840
0.550547260 0.479645500 0.352234670
0.322730950 0.366243560 0.688057320
0.276977010 0.626681770 0.614538370
0.327192270 0.246608650 0.574618190
0.593030390 0.339938730 0.427185720
0.254452870 0.510019180 0.729727260
0.541010510 0.643783890 0.359059970
0.334608680 0.115856900 0.645031740
0.207039520 0.255458270 0.486944100
0.660007620 0.253057820 0.327252010
0.682196740 0.371921150 0.542432050
0.107359920 0.492433050 0.741508350
0.318747570 0.551918070 0.857428010
0.410472640 0.686237670 0.302128810
0.653460050 0.704121780 0.281864270
0.550477930 0.690539490 0.501376420
0.358986190 0.678267200 0.618855790
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)
0.46078783 0.25978490 0.48081484
0.55054726 0.47964550 0.35223467
0.32273095 0.36624356 0.68805732
0.27697701 0.62668177 0.61453837
0.32719227 0.24660865 0.57461819
0.59303039 0.33993873 0.42718572
0.25445287 0.51001918 0.72972726
0.54101051 0.64378389 0.35905997
0.33460868 0.11585690 0.64503174
0.20703952 0.25545827 0.48694410
0.66000762 0.25305782 0.32725201
0.68219674 0.37192115 0.54243205
0.10735992 0.49243305 0.74150835
0.31874757 0.55191807 0.85742801
0.41047264 0.68623767 0.30212881
0.65346005 0.70412178 0.28186427
0.55047793 0.69053949 0.50137642
0.35898619 0.67826720 0.61885579
position of ions in cartesian coordinates (Angst):
4.60787830 2.59784900 4.80814840
5.50547260 4.79645500 3.52234670
3.22730950 3.66243560 6.88057320
2.76977010 6.26681770 6.14538370
3.27192270 2.46608650 5.74618190
5.93030390 3.39938730 4.27185720
2.54452870 5.10019180 7.29727260
5.41010510 6.43783890 3.59059970
3.34608680 1.15856900 6.45031740
2.07039520 2.55458270 4.86944100
6.60007620 2.53057820 3.27252010
6.82196740 3.71921150 5.42432050
1.07359920 4.92433050 7.41508350
3.18747570 5.51918070 8.57428010
4.10472640 6.86237670 3.02128810
6.53460050 7.04121780 2.81864270
5.50477930 6.90539490 5.01376420
3.58986190 6.78267200 6.18855790
--------------------------------------------------------------------------------------------------------
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 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. 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 1353
Maximum index for augmentation-charges 4065 (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) : 0.3629950E+03 (-0.1432999E+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 = 847.65811936
-Hartree energ DENC = -2642.22322902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85215151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01001406
eigenvalues EBANDS = -275.02685778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.99501612 eV
energy without entropy = 362.98500206 energy(sigma->0) = 362.99167810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3599350E+03 (-0.3476515E+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 = 847.65811936
-Hartree energ DENC = -2642.22322902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85215151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145566
eigenvalues EBANDS = -634.95334702
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.05996849 eV
energy without entropy = 3.05851283 energy(sigma->0) = 3.05948327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9867106E+02 (-0.9833076E+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 = 847.65811936
-Hartree energ DENC = -2642.22322902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85215151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02128705
eigenvalues EBANDS = -733.64423981
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61109292 eV
energy without entropy = -95.63237997 energy(sigma->0) = -95.61818860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4614082E+01 (-0.4601463E+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 = 847.65811936
-Hartree energ DENC = -2642.22322902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85215151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03147035
eigenvalues EBANDS = -738.26850501
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22517481 eV
energy without entropy = -100.25664517 energy(sigma->0) = -100.23566493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8850175E-01 (-0.8846022E-01)
number of electron 50.0000156 magnetization
augmentation part 2.6703880 magnetization
Broyden mixing:
rms(total) = 0.22204E+01 rms(broyden)= 0.22194E+01
rms(prec ) = 0.27306E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2642.22322902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85215151
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03103263
eigenvalues EBANDS = -738.35656904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31367657 eV
energy without entropy = -100.34470919 energy(sigma->0) = -100.32402078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8614151E+01 (-0.3093586E+01)
number of electron 50.0000135 magnetization
augmentation part 2.1074763 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.13014E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2745.21979940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61505795
PAW double counting = 3103.38976825 -3041.80012094
entropy T*S EENTRO = 0.01969819
eigenvalues EBANDS = -631.99740011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69952549 eV
energy without entropy = -91.71922368 energy(sigma->0) = -91.70609156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8075868E+00 (-0.1849890E+00)
number of electron 50.0000132 magnetization
augmentation part 2.0203154 magnetization
Broyden mixing:
rms(total) = 0.48362E+00 rms(broyden)= 0.48355E+00
rms(prec ) = 0.58962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1426 1.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2771.38781269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70054146
PAW double counting = 4726.17317027 -4664.69223280
entropy T*S EENTRO = 0.01914743
eigenvalues EBANDS = -606.99802296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89193874 eV
energy without entropy = -90.91108617 energy(sigma->0) = -90.89832122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3788373E+00 (-0.5529442E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0438754 magnetization
Broyden mixing:
rms(total) = 0.16895E+00 rms(broyden)= 0.16893E+00
rms(prec ) = 0.22933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2084 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2786.24072451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93100904
PAW double counting = 5433.56931130 -5372.08842623
entropy T*S EENTRO = 0.01905708
eigenvalues EBANDS = -592.99659874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51310148 eV
energy without entropy = -90.53215856 energy(sigma->0) = -90.51945384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8614069E-01 (-0.1366466E-01)
number of electron 50.0000133 magnetization
augmentation part 2.0470441 magnetization
Broyden mixing:
rms(total) = 0.42804E-01 rms(broyden)= 0.42781E-01
rms(prec ) = 0.84923E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.3728 1.1082 1.1082 1.4918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2802.32097319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97086963
PAW double counting = 5746.10875529 -5684.68393219
entropy T*S EENTRO = 0.01885585
eigenvalues EBANDS = -577.81380674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42696079 eV
energy without entropy = -90.44581664 energy(sigma->0) = -90.43324607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.5333439E-02 (-0.4587965E-02)
number of electron 50.0000133 magnetization
augmentation part 2.0360217 magnetization
Broyden mixing:
rms(total) = 0.31794E-01 rms(broyden)= 0.31780E-01
rms(prec ) = 0.54072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5373
2.2738 2.2738 0.9087 1.1151 1.1151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2811.00897450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33711863
PAW double counting = 5781.83768753 -5720.42624319
entropy T*S EENTRO = 0.01870016
eigenvalues EBANDS = -569.47318653
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42162735 eV
energy without entropy = -90.44032751 energy(sigma->0) = -90.42786074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3688292E-02 (-0.6535354E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0380653 magnetization
Broyden mixing:
rms(total) = 0.14334E-01 rms(broyden)= 0.14332E-01
rms(prec ) = 0.32931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
2.6790 1.9558 1.0620 1.1181 1.2306 1.2306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2811.99366128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29013061
PAW double counting = 5730.75437853 -5669.31063583
entropy T*S EENTRO = 0.01844915
eigenvalues EBANDS = -568.47724738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42531564 eV
energy without entropy = -90.44376479 energy(sigma->0) = -90.43146536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3539851E-02 (-0.7482400E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0429191 magnetization
Broyden mixing:
rms(total) = 0.13330E-01 rms(broyden)= 0.13318E-01
rms(prec ) = 0.23545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.6171 2.6171 0.9557 1.1269 1.1269 1.0885 1.0885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2814.36574512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35717474
PAW double counting = 5727.16748958 -5665.70943925
entropy T*S EENTRO = 0.01816762
eigenvalues EBANDS = -566.18977362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42885550 eV
energy without entropy = -90.44702311 energy(sigma->0) = -90.43491137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2696529E-02 (-0.1742679E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0413268 magnetization
Broyden mixing:
rms(total) = 0.76413E-02 rms(broyden)= 0.76399E-02
rms(prec ) = 0.14705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6530
3.3447 2.5910 2.0280 0.9272 1.0851 1.0851 1.0815 1.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2815.29325164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34593535
PAW double counting = 5708.42396150 -5646.96409518
entropy T*S EENTRO = 0.01823418
eigenvalues EBANDS = -565.25560679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43155202 eV
energy without entropy = -90.44978621 energy(sigma->0) = -90.43763008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3069519E-02 (-0.1281744E-03)
number of electron 50.0000133 magnetization
augmentation part 2.0401297 magnetization
Broyden mixing:
rms(total) = 0.59519E-02 rms(broyden)= 0.59492E-02
rms(prec ) = 0.93269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
4.4068 2.4123 2.4123 1.1341 1.1341 1.0416 0.8994 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2816.70680355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37998535
PAW double counting = 5717.82420386 -5656.36484662
entropy T*S EENTRO = 0.01816880
eigenvalues EBANDS = -563.87859993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43462154 eV
energy without entropy = -90.45279034 energy(sigma->0) = -90.44067781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2048372E-02 (-0.3741574E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0390775 magnetization
Broyden mixing:
rms(total) = 0.44918E-02 rms(broyden)= 0.44906E-02
rms(prec ) = 0.66863E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
5.2312 2.6685 2.3505 1.5104 1.0681 1.0681 1.0738 1.0738 0.9280 0.9280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2817.23796829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39537349
PAW double counting = 5723.53177537 -5662.07566120
entropy T*S EENTRO = 0.01809031
eigenvalues EBANDS = -563.36155014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43666991 eV
energy without entropy = -90.45476022 energy(sigma->0) = -90.44270002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1565247E-02 (-0.8581206E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0411380 magnetization
Broyden mixing:
rms(total) = 0.37650E-02 rms(broyden)= 0.37607E-02
rms(prec ) = 0.51526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8798
6.0216 3.0058 2.5929 1.8282 1.0184 1.0184 1.1407 1.1407 1.1066 0.9371
0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2817.13863859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37825463
PAW double counting = 5717.72820773 -5656.26732524
entropy T*S EENTRO = 0.01803759
eigenvalues EBANDS = -563.45004183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43823516 eV
energy without entropy = -90.45627275 energy(sigma->0) = -90.44424769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7010431E-03 (-0.1432541E-04)
number of electron 50.0000133 magnetization
augmentation part 2.0410207 magnetization
Broyden mixing:
rms(total) = 0.24168E-02 rms(broyden)= 0.24165E-02
rms(prec ) = 0.30707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8619
6.4534 3.0259 2.4832 2.1485 1.0292 1.0292 1.1411 1.1411 1.0065 1.0065
0.8787 0.9992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2817.21162324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37902618
PAW double counting = 5720.12584097 -5658.66542881
entropy T*S EENTRO = 0.01806767
eigenvalues EBANDS = -563.37808954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43893620 eV
energy without entropy = -90.45700387 energy(sigma->0) = -90.44495876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2427179E-03 (-0.8941776E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0407448 magnetization
Broyden mixing:
rms(total) = 0.85619E-03 rms(broyden)= 0.85462E-03
rms(prec ) = 0.12029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9287
6.9497 3.4544 2.4392 2.4392 1.5701 1.0434 1.0434 1.1545 1.1545 1.0260
1.0260 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2817.17068274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37652720
PAW double counting = 5720.32125142 -5658.86064352
entropy T*S EENTRO = 0.01807127
eigenvalues EBANDS = -563.41697311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43917892 eV
energy without entropy = -90.45725019 energy(sigma->0) = -90.44520268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1667926E-03 (-0.2953225E-05)
number of electron 50.0000133 magnetization
augmentation part 2.0404183 magnetization
Broyden mixing:
rms(total) = 0.54802E-03 rms(broyden)= 0.54738E-03
rms(prec ) = 0.73381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9404
7.3265 4.0507 2.6814 2.2099 1.7823 1.0285 1.0285 1.1068 1.1068 1.0878
1.0878 0.9657 0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2817.19403187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37815808
PAW double counting = 5721.93059688 -5660.47056483
entropy T*S EENTRO = 0.01806655
eigenvalues EBANDS = -563.39484109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43934571 eV
energy without entropy = -90.45741227 energy(sigma->0) = -90.44536790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3902185E-04 (-0.4770192E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0403495 magnetization
Broyden mixing:
rms(total) = 0.68499E-03 rms(broyden)= 0.68491E-03
rms(prec ) = 0.85165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9846
7.5417 4.1826 2.4731 2.3383 2.3383 1.6073 1.0514 1.0514 1.1809 1.1809
1.0914 1.0914 0.8931 0.8738 0.8738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2817.19691655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37857715
PAW double counting = 5722.08233460 -5660.62241223
entropy T*S EENTRO = 0.01806916
eigenvalues EBANDS = -563.39230743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43938474 eV
energy without entropy = -90.45745390 energy(sigma->0) = -90.44540779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.4604555E-04 (-0.9116385E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0403823 magnetization
Broyden mixing:
rms(total) = 0.38436E-03 rms(broyden)= 0.38422E-03
rms(prec ) = 0.49080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9810
7.7045 4.6191 2.8478 2.7412 2.0832 1.6213 1.0348 1.0348 1.1046 1.1046
1.1031 1.1031 0.9115 0.9115 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2817.17784048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37782450
PAW double counting = 5720.67375692 -5659.21384050
entropy T*S EENTRO = 0.01806642
eigenvalues EBANDS = -563.41066820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43943078 eV
energy without entropy = -90.45749720 energy(sigma->0) = -90.44545292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5260121E-05 (-0.5280231E-06)
number of electron 50.0000133 magnetization
augmentation part 2.0403823 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.65811936
-Hartree energ DENC = -2817.17103874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37740791
PAW double counting = 5720.59587722 -5659.13580630
entropy T*S EENTRO = 0.01806103
eigenvalues EBANDS = -563.41720772
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43943604 eV
energy without entropy = -90.45749707 energy(sigma->0) = -90.44545639
--------------------------------------------------------------------------------------------------------
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 -79.7070 2 -79.6873 3 -79.6405 4 -79.6324 5 -93.1290
6 -93.1061 7 -92.9668 8 -92.8375 9 -39.6734 10 -39.6543
11 -39.6371 12 -39.6300 13 -39.6181 14 -39.6117 15 -39.7502
16 -39.7617 17 -39.8912 18 -43.9436
E-fermi : -5.8293 XC(G=0): -2.6569 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2115 2.00000
2 -24.0184 2.00000
3 -23.6640 2.00000
4 -23.3477 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.575 0.042 0.025 -0.001 -0.053 -0.032 0.001
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -34.54249 872.93239 9.26617 -13.31080 -100.60953 -592.61295
Hartree 704.92275 1321.12577 791.13794 -34.99671 -58.52655 -427.49049
E(xc) -204.15699 -203.56766 -204.34951 0.14051 -0.08443 -0.30117
Local -1246.91412 -2750.41129 -1393.34341 58.67742 155.15578 1008.68200
n-local 17.12200 16.85045 15.60863 0.38881 -0.41812 -0.22236
augment 7.00015 6.56176 8.13465 -0.69700 0.21910 0.37845
Kinetic 746.07269 726.00385 762.88103 -10.20850 4.02403 11.43286
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9629506 -2.9716746 -3.1314300 -0.0062812 -0.2397360 -0.1336619
in kB -4.7471724 -4.7611497 -5.0171061 -0.0100636 -0.3840996 -0.2141500
external PRESSURE = -4.8418094 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
-----------------------------------------------------------------------------------------------
-.267E+02 0.160E+03 0.583E+02 0.269E+02 -.173E+03 -.663E+02 -.253E+00 0.134E+02 0.806E+01 -.186E-03 -.106E-02 0.141E-03
-.471E+02 -.341E+02 0.142E+03 0.406E+02 0.287E+02 -.158E+03 0.653E+01 0.537E+01 0.165E+02 0.640E-03 0.523E-03 -.594E-03
0.120E+02 0.670E+02 -.151E+03 0.402E+00 -.717E+02 0.165E+03 -.123E+02 0.455E+01 -.142E+02 -.364E-03 -.241E-03 0.240E-03
0.989E+02 -.153E+03 0.437E+02 -.129E+03 0.155E+03 -.676E+02 0.298E+02 -.180E+01 0.240E+02 -.117E-02 0.889E-03 -.273E-03
0.104E+03 0.137E+03 -.580E+00 -.107E+03 -.140E+03 0.154E+00 0.270E+01 0.253E+01 0.525E+00 -.442E-03 -.923E-03 -.132E-03
-.157E+03 0.657E+02 0.177E+02 0.160E+03 -.666E+02 -.171E+02 -.372E+01 0.978E+00 -.539E+00 0.666E-03 -.756E-03 0.311E-03
0.906E+02 -.399E+02 -.139E+03 -.921E+02 0.416E+02 0.141E+03 0.147E+01 -.158E+01 -.238E+01 -.456E-03 0.142E-02 -.352E-03
-.255E+02 -.145E+03 0.411E+02 0.251E+02 0.148E+03 -.413E+02 0.368E+00 -.312E+01 0.221E+00 -.431E-04 0.108E-02 -.659E-04
0.653E+01 0.450E+02 -.219E+02 -.638E+01 -.478E+02 0.234E+02 -.161E+00 0.280E+01 -.151E+01 -.644E-04 -.144E-03 0.246E-04
0.447E+02 0.139E+02 0.265E+02 -.472E+02 -.137E+02 -.283E+02 0.254E+01 -.182E+00 0.187E+01 -.815E-04 -.905E-04 0.479E-04
-.319E+02 0.304E+02 0.314E+02 0.333E+02 -.323E+02 -.335E+02 -.145E+01 0.188E+01 0.217E+01 0.928E-04 -.146E-03 -.497E-04
-.423E+02 -.650E+00 -.300E+02 0.442E+02 0.130E+01 0.324E+02 -.188E+01 -.661E+00 -.242E+01 0.159E-03 -.428E-04 0.117E-03
0.490E+02 0.143E+00 -.168E+02 -.522E+02 -.494E+00 0.170E+02 0.316E+01 0.366E+00 -.260E+00 -.661E-04 0.549E-04 0.452E-05
-.853E+01 -.161E+02 -.459E+02 0.986E+01 0.169E+02 0.486E+02 -.135E+01 -.879E+00 -.271E+01 -.105E-04 0.100E-03 0.650E-04
0.276E+02 -.245E+02 0.250E+02 -.304E+02 0.254E+02 -.262E+02 0.280E+01 -.886E+00 0.120E+01 -.402E-05 0.102E-03 -.272E-04
-.301E+02 -.257E+02 0.232E+02 0.325E+02 0.269E+02 -.248E+02 -.235E+01 -.126E+01 0.162E+01 0.376E-05 0.101E-03 -.347E-04
-.166E+02 -.291E+02 -.244E+02 0.168E+02 0.301E+02 0.272E+02 -.258E+00 -.943E+00 -.280E+01 -.624E-05 0.143E-03 0.566E-04
-.670E+02 -.678E+02 -.807E+01 0.740E+02 0.725E+02 0.820E+01 -.695E+01 -.457E+01 -.173E+00 -.767E-03 -.297E-03 -.185E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.160E+02 -.292E+02 0.142E-13 0.142E-13 -.462E-13 0.187E+02 0.160E+02 0.292E+02 -.210E-02 0.708E-03 -.539E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60788 2.59785 4.80815 -0.002820 -0.030465 -0.004762
5.50547 4.79645 3.52235 0.028103 -0.037864 0.006688
3.22731 3.66244 6.88057 0.036965 -0.182559 -0.136597
2.76977 6.26682 6.14538 -0.094054 -0.034190 0.019364
3.27192 2.46609 5.74618 -0.009293 0.118322 0.098834
5.93030 3.39939 4.27186 0.047177 0.044984 -0.026122
2.54453 5.10019 7.29727 -0.026559 0.066460 0.075385
5.41011 6.43784 3.59060 -0.005465 -0.008934 0.001228
3.34609 1.15857 6.45032 -0.009115 0.020916 0.018755
2.07040 2.55458 4.86944 -0.001631 -0.003026 0.009369
6.60008 2.53058 3.27252 -0.004004 -0.008426 0.000534
6.82197 3.71921 5.42432 -0.017556 -0.009807 0.011339
1.07360 4.92433 7.41508 0.007068 0.013841 -0.020186
3.18748 5.51918 8.57428 -0.020571 -0.036966 0.014909
4.10473 6.86238 3.02129 -0.020661 0.039522 -0.020958
6.53460 7.04122 2.81864 -0.005961 0.000770 0.009729
5.50478 6.90539 5.01376 0.007083 0.007860 -0.007418
3.58986 6.78267 6.18856 0.091294 0.039563 -0.050091
-----------------------------------------------------------------------------------
total drift: -0.002814 0.014423 -0.015790
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4394360422 eV
energy without entropy= -90.4574970709 energy(sigma->0) = -90.44545639
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.004 4.220
2 1.234 2.975 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.246 2.945 0.011 4.201
5 0.671 0.955 0.306 1.931
6 0.670 0.958 0.310 1.939
7 0.675 0.963 0.300 1.937
8 0.687 0.977 0.205 1.869
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 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218272. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1522. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.661
User time (sec): 157.893
System time (sec): 0.768
Elapsed time (sec): 158.795
Maximum memory used (kb): 883636.
Average memory used (kb): N/A
Minor page faults: 136441
Major page faults: 0
Voluntary context switches: 2366