./iterations/neb0_image05_iter289_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 09:59:38
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 0.469 0.282 0.494- 5 1.63 6 1.64
2 0.613 0.504 0.528- 6 1.64 8 1.66
3 0.246 0.366 0.621- 7 1.64 5 1.65
4 0.183 0.613 0.515- 18 0.96 7 1.65
5 0.326 0.236 0.558- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.617 0.349 0.474- 11 1.47 12 1.48 1 1.64 2 1.64
7 0.229 0.527 0.648- 13 1.48 14 1.48 3 1.64 4 1.65
8 0.580 0.654 0.467- 15 1.48 16 1.49 17 1.49 2 1.66
9 0.346 0.140 0.670- 5 1.49
10 0.244 0.179 0.448- 5 1.49
11 0.647 0.350 0.330- 6 1.47
12 0.715 0.274 0.557- 6 1.48
13 0.122 0.555 0.747- 7 1.48
14 0.362 0.566 0.703- 7 1.48
15 0.549 0.746 0.579- 8 1.48
16 0.462 0.647 0.376- 8 1.49
17 0.696 0.702 0.387- 8 1.49
18 0.203 0.582 0.426- 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)
0.469028030 0.282288180 0.494025270
0.613430180 0.504260560 0.528450290
0.245969880 0.365663370 0.621231900
0.183355230 0.612861520 0.515348210
0.326084950 0.236297860 0.558489530
0.617446350 0.349040530 0.474497210
0.229348140 0.526699140 0.648290820
0.579878720 0.654324020 0.466811810
0.346088740 0.139658020 0.670069610
0.243566090 0.178911100 0.448036330
0.646782000 0.349688580 0.330126470
0.714686560 0.273784160 0.557371820
0.122348350 0.555386590 0.746846010
0.361718520 0.565698440 0.703004020
0.549034560 0.746442420 0.578713160
0.462157770 0.647367860 0.376467260
0.695798460 0.702107970 0.386902370
0.203363530 0.582037860 0.426376170
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)
0.46902803 0.28228818 0.49402527
0.61343018 0.50426056 0.52845029
0.24596988 0.36566337 0.62123190
0.18335523 0.61286152 0.51534821
0.32608495 0.23629786 0.55848953
0.61744635 0.34904053 0.47449721
0.22934814 0.52669914 0.64829082
0.57987872 0.65432402 0.46681181
0.34608874 0.13965802 0.67006961
0.24356609 0.17891110 0.44803633
0.64678200 0.34968858 0.33012647
0.71468656 0.27378416 0.55737182
0.12234835 0.55538659 0.74684601
0.36171852 0.56569844 0.70300402
0.54903456 0.74644242 0.57871316
0.46215777 0.64736786 0.37646726
0.69579846 0.70210797 0.38690237
0.20336353 0.58203786 0.42637617
position of ions in cartesian coordinates (Angst):
4.69028030 2.82288180 4.94025270
6.13430180 5.04260560 5.28450290
2.45969880 3.65663370 6.21231900
1.83355230 6.12861520 5.15348210
3.26084950 2.36297860 5.58489530
6.17446350 3.49040530 4.74497210
2.29348140 5.26699140 6.48290820
5.79878720 6.54324020 4.66811810
3.46088740 1.39658020 6.70069610
2.43566090 1.78911100 4.48036330
6.46782000 3.49688580 3.30126470
7.14686560 2.73784160 5.57371820
1.22348350 5.55386590 7.46846010
3.61718520 5.65698440 7.03004020
5.49034560 7.46442420 5.78713160
4.62157770 6.47367860 3.76467260
6.95798460 7.02107970 3.86902370
2.03363530 5.82037860 4.26376170
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1342
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3684696E+03 (-0.1431556E+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 = 904.70849705
-Hartree energ DENC = -2698.25624232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93145717
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02215933
eigenvalues EBANDS = -270.61674690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.46962367 eV
energy without entropy = 368.49178300 energy(sigma->0) = 368.47701011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3637084E+03 (-0.3500034E+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 = 904.70849705
-Hartree energ DENC = -2698.25624232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93145717
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00567944
eigenvalues EBANDS = -634.35295116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.76125817 eV
energy without entropy = 4.75557873 energy(sigma->0) = 4.75936502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9999776E+02 (-0.9965022E+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 = 904.70849705
-Hartree energ DENC = -2698.25624232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93145717
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02594746
eigenvalues EBANDS = -734.37097881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.23650146 eV
energy without entropy = -95.26244892 energy(sigma->0) = -95.24515061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4956833E+01 (-0.4943887E+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 = 904.70849705
-Hartree energ DENC = -2698.25624232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93145717
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02664881
eigenvalues EBANDS = -739.32851311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19333440 eV
energy without entropy = -100.21998321 energy(sigma->0) = -100.20221734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1003410E+00 (-0.1002931E+00)
number of electron 49.9999876 magnetization
augmentation part 2.6764869 magnetization
Broyden mixing:
rms(total) = 0.22294E+01 rms(broyden)= 0.22282E+01
rms(prec ) = 0.27422E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2698.25624232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.93145717
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02654845
eigenvalues EBANDS = -739.42875376
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29367542 eV
energy without entropy = -100.32022387 energy(sigma->0) = -100.30252491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8701128E+01 (-0.3110471E+01)
number of electron 49.9999896 magnetization
augmentation part 2.1130337 magnetization
Broyden mixing:
rms(total) = 0.11787E+01 rms(broyden)= 0.11783E+01
rms(prec ) = 0.13137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2801.67633634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.71505785
PAW double counting = 3110.52979373 -3048.95583303
entropy T*S EENTRO = 0.02569820
eigenvalues EBANDS = -632.57457638
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.59254773 eV
energy without entropy = -91.61824593 energy(sigma->0) = -91.60111380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8372680E+00 (-0.1785079E+00)
number of electron 49.9999896 magnetization
augmentation part 2.0277000 magnetization
Broyden mixing:
rms(total) = 0.48518E+00 rms(broyden)= 0.48510E+00
rms(prec ) = 0.59387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
1.1215 1.3849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2827.78030116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.79734217
PAW double counting = 4746.27818203 -4684.82088752
entropy T*S EENTRO = 0.02476272
eigenvalues EBANDS = -607.59802624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75527976 eV
energy without entropy = -90.78004248 energy(sigma->0) = -90.76353400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3869019E+00 (-0.5310807E-01)
number of electron 49.9999896 magnetization
augmentation part 2.0477843 magnetization
Broyden mixing:
rms(total) = 0.17740E+00 rms(broyden)= 0.17737E+00
rms(prec ) = 0.24062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4405
2.1593 1.0812 1.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2843.11945080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04238366
PAW double counting = 5457.19765150 -5395.74971812
entropy T*S EENTRO = 0.02576466
eigenvalues EBANDS = -593.10865700
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36837787 eV
energy without entropy = -90.39414253 energy(sigma->0) = -90.37696609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8912811E-01 (-0.1400799E-01)
number of electron 49.9999895 magnetization
augmentation part 2.0549117 magnetization
Broyden mixing:
rms(total) = 0.52546E-01 rms(broyden)= 0.52481E-01
rms(prec ) = 0.10090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
2.2704 1.1293 1.1293 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2858.13294479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01541610
PAW double counting = 5773.67382370 -5712.27798251
entropy T*S EENTRO = 0.02522346
eigenvalues EBANDS = -578.92643396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27924976 eV
energy without entropy = -90.30447322 energy(sigma->0) = -90.28765758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1064786E-01 (-0.2598009E-02)
number of electron 49.9999896 magnetization
augmentation part 2.0481008 magnetization
Broyden mixing:
rms(total) = 0.32293E-01 rms(broyden)= 0.32267E-01
rms(prec ) = 0.67601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
2.2030 1.9466 1.0658 1.0658 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2863.73902719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27701494
PAW double counting = 5809.19035838 -5747.81152981
entropy T*S EENTRO = 0.02508864
eigenvalues EBANDS = -573.55415512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26860190 eV
energy without entropy = -90.29369054 energy(sigma->0) = -90.27696478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.8956844E-03 (-0.1230865E-02)
number of electron 49.9999896 magnetization
augmentation part 2.0433404 magnetization
Broyden mixing:
rms(total) = 0.19173E-01 rms(broyden)= 0.19169E-01
rms(prec ) = 0.42172E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.4376 2.4376 1.1465 1.1465 0.9339 0.7297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2869.00723272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43286413
PAW double counting = 5785.75300267 -5724.36021296
entropy T*S EENTRO = 0.02490166
eigenvalues EBANDS = -568.45646861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.26949759 eV
energy without entropy = -90.29439924 energy(sigma->0) = -90.27779814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3366305E-02 (-0.4761328E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0473844 magnetization
Broyden mixing:
rms(total) = 0.11426E-01 rms(broyden)= 0.11421E-01
rms(prec ) = 0.25638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4341
2.6146 2.4457 1.1598 1.1598 1.0388 0.8959 0.7241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2871.23702904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45225872
PAW double counting = 5747.87814947 -5686.45875987
entropy T*S EENTRO = 0.02497432
eigenvalues EBANDS = -566.27610573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27286389 eV
energy without entropy = -90.29783821 energy(sigma->0) = -90.28118866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2715498E-02 (-0.1012248E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0473105 magnetization
Broyden mixing:
rms(total) = 0.88353E-02 rms(broyden)= 0.88344E-02
rms(prec ) = 0.18566E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
3.3010 2.4800 1.7539 1.1515 1.1515 1.0221 0.8479 0.7503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2872.84457788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49259484
PAW double counting = 5747.76540564 -5686.34339053
entropy T*S EENTRO = 0.02502817
eigenvalues EBANDS = -564.71428788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27557939 eV
energy without entropy = -90.30060756 energy(sigma->0) = -90.28392211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 654
total energy-change (2. order) :-0.4408241E-02 (-0.2123699E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0454766 magnetization
Broyden mixing:
rms(total) = 0.52431E-02 rms(broyden)= 0.52372E-02
rms(prec ) = 0.99958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6159
4.1186 2.5585 2.1507 1.0985 1.0985 0.7513 0.9054 0.9309 0.9309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2874.72022570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52416356
PAW double counting = 5750.14027083 -5688.71745434
entropy T*S EENTRO = 0.02496267
eigenvalues EBANDS = -562.87535289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27998763 eV
energy without entropy = -90.30495030 energy(sigma->0) = -90.28830852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2267722E-02 (-0.3408988E-04)
number of electron 49.9999896 magnetization
augmentation part 2.0456395 magnetization
Broyden mixing:
rms(total) = 0.35108E-02 rms(broyden)= 0.35098E-02
rms(prec ) = 0.64804E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7283
4.9478 2.5951 2.4314 1.1572 1.1572 1.2134 1.2134 0.9951 0.7860 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2875.02481453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51831409
PAW double counting = 5749.13852862 -5687.71381911
entropy T*S EENTRO = 0.02501115
eigenvalues EBANDS = -562.56912382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28225535 eV
energy without entropy = -90.30726650 energy(sigma->0) = -90.29059240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.2850504E-02 (-0.1007734E-03)
number of electron 49.9999896 magnetization
augmentation part 2.0467934 magnetization
Broyden mixing:
rms(total) = 0.42368E-02 rms(broyden)= 0.42335E-02
rms(prec ) = 0.58777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7969
6.1088 2.8033 2.1568 1.9549 1.0055 1.0055 1.1206 1.1206 0.9395 0.7752
0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2875.19175104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51164199
PAW double counting = 5749.03578151 -5687.61100456
entropy T*S EENTRO = 0.02500296
eigenvalues EBANDS = -562.39842496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28510586 eV
energy without entropy = -90.31010882 energy(sigma->0) = -90.29344018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.5271538E-03 (-0.1446549E-04)
number of electron 49.9999896 magnetization
augmentation part 2.0464787 magnetization
Broyden mixing:
rms(total) = 0.25270E-02 rms(broyden)= 0.25267E-02
rms(prec ) = 0.35800E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7968
6.3328 2.9043 2.4453 1.8787 1.0509 1.0509 1.1831 1.1831 1.0259 0.9309
0.7877 0.7877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2875.17884512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50734966
PAW double counting = 5748.73183524 -5687.30753768
entropy T*S EENTRO = 0.02500000
eigenvalues EBANDS = -562.40708335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28563301 eV
energy without entropy = -90.31063301 energy(sigma->0) = -90.29396634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.5783661E-03 (-0.1884733E-04)
number of electron 49.9999896 magnetization
augmentation part 2.0463368 magnetization
Broyden mixing:
rms(total) = 0.10073E-02 rms(broyden)= 0.10045E-02
rms(prec ) = 0.15062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
6.9262 3.3206 2.5872 1.9346 1.4394 1.0668 1.0668 1.1665 1.1665 0.9528
0.8024 0.8024 0.8269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2875.19303812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50688856
PAW double counting = 5751.50049148 -5690.07588814
entropy T*S EENTRO = 0.02500179
eigenvalues EBANDS = -562.39331518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28621138 eV
energy without entropy = -90.31121317 energy(sigma->0) = -90.29454531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2529647E-03 (-0.5226499E-05)
number of electron 49.9999896 magnetization
augmentation part 2.0460767 magnetization
Broyden mixing:
rms(total) = 0.15240E-02 rms(broyden)= 0.15235E-02
rms(prec ) = 0.19472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8759
7.3274 3.7813 2.5715 2.3224 1.5297 1.0113 1.0113 1.1024 1.1024 1.0215
1.0215 0.8928 0.7837 0.7837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2875.21882410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50794634
PAW double counting = 5752.32400387 -5690.90008599
entropy T*S EENTRO = 0.02499158
eigenvalues EBANDS = -562.36814427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28646434 eV
energy without entropy = -90.31145592 energy(sigma->0) = -90.29479487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.8729036E-04 (-0.7237920E-06)
number of electron 49.9999896 magnetization
augmentation part 2.0460432 magnetization
Broyden mixing:
rms(total) = 0.11365E-02 rms(broyden)= 0.11364E-02
rms(prec ) = 0.14511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9347
7.6665 4.2561 2.5932 2.4482 1.8316 1.1511 1.1511 1.1591 1.1591 1.0370
1.0370 1.0684 0.7941 0.7941 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2875.19545685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50659578
PAW double counting = 5751.50852234 -5690.08438846
entropy T*S EENTRO = 0.02499162
eigenvalues EBANDS = -562.39046431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28655163 eV
energy without entropy = -90.31154326 energy(sigma->0) = -90.29488217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.5699828E-04 (-0.5211944E-05)
number of electron 49.9999896 magnetization
augmentation part 2.0461168 magnetization
Broyden mixing:
rms(total) = 0.74125E-03 rms(broyden)= 0.73974E-03
rms(prec ) = 0.94314E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8761
7.6568 4.3668 2.5664 2.5664 1.9725 1.1351 1.1351 1.1665 1.1117 1.1117
1.0285 1.0285 0.8596 0.7832 0.7832 0.7452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2875.18913249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50666425
PAW double counting = 5750.56342271 -5689.13919363
entropy T*S EENTRO = 0.02499245
eigenvalues EBANDS = -562.39701016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28660863 eV
energy without entropy = -90.31160108 energy(sigma->0) = -90.29493945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.8440471E-05 (-0.5231663E-06)
number of electron 49.9999896 magnetization
augmentation part 2.0461168 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 904.70849705
-Hartree energ DENC = -2875.19071480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50673060
PAW double counting = 5750.44387143 -5689.01960989
entropy T*S EENTRO = 0.02499416
eigenvalues EBANDS = -562.39553682
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28661707 eV
energy without entropy = -90.31161123 energy(sigma->0) = -90.29494846
--------------------------------------------------------------------------------------------------------
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 -79.6846 2 -79.5768 3 -79.6431 4 -79.6568 5 -93.1292
6 -93.0973 7 -92.9587 8 -92.7065 9 -39.6268 10 -39.5941
11 -39.7691 12 -39.7191 13 -39.5862 14 -39.5205 15 -39.7666
16 -39.7314 17 -39.6855 18 -44.0995
E-fermi : -5.7442 XC(G=0): -2.6353 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2268 2.00000
2 -24.0072 2.00000
3 -23.6160 2.00000
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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
13.683 -16.766 -0.009 -0.022 -0.002 0.012 0.028 0.002
-16.766 20.572 0.012 0.028 0.002 -0.015 -0.036 -0.003
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total augmentation occupancy for first ion, spin component: 1
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0.002 0.001 0.076 -0.057 0.444 0.022 -0.016 0.086
------------------------ 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 754.12407 874.50456 -723.92210 -63.20224 -35.81044 -298.11581
Hartree 1430.14789 1337.37395 107.66675 -28.46803 -34.13182 -205.41771
E(xc) -204.37669 -203.70533 -204.41565 -0.07296 0.07439 -0.24991
Local -2772.79281 -2771.46840 38.60833 86.65317 75.32398 493.05209
n-local 16.15293 15.40003 17.87772 -1.05646 -0.44188 0.33520
augment 7.94400 6.95844 6.88722 0.37422 -0.32512 0.44483
Kinetic 758.84238 730.78499 747.34814 6.46473 -4.40935 9.67680
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.4251786 -2.6186909 -2.4165427 0.6924269 0.2797585 -0.2744953
in kB -3.8855662 -4.1956073 -3.8717300 1.1093906 0.4482227 -0.4397902
external PRESSURE = -3.9843012 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
-----------------------------------------------------------------------------------------------
-.343E+02 0.134E+03 0.771E+02 0.335E+02 -.138E+03 -.863E+02 0.804E+00 0.362E+01 0.911E+01 -.437E-03 -.351E-03 -.767E-03
-.119E+03 -.668E+02 -.750E+02 0.125E+03 0.680E+02 0.976E+02 -.560E+01 -.107E+01 -.226E+02 -.587E-03 0.931E-05 -.437E-03
0.125E+03 0.782E+02 -.100E+03 -.137E+03 -.847E+02 0.108E+03 0.115E+02 0.631E+01 -.751E+01 0.310E-03 -.619E-03 0.604E-03
0.114E+03 -.162E+03 0.657E+02 -.132E+03 0.192E+03 -.537E+02 0.186E+02 -.300E+02 -.117E+02 -.386E-03 0.926E-03 0.413E-03
0.625E+02 0.166E+03 -.775E+01 -.638E+02 -.169E+03 0.785E+01 0.109E+01 0.330E+01 -.473E-01 0.199E-02 0.340E-03 -.618E-03
-.142E+03 0.848E+02 0.622E+02 0.145E+03 -.855E+02 -.636E+02 -.292E+01 0.790E+00 0.181E+01 -.204E-02 -.291E-02 -.572E-03
0.325E+02 -.759E+02 -.137E+03 -.315E+02 0.775E+02 0.139E+03 -.960E+00 -.170E+01 -.267E+01 -.918E-04 0.136E-03 -.245E-03
-.212E+02 -.144E+03 0.530E+02 0.204E+02 0.147E+03 -.547E+02 0.852E+00 -.294E+01 0.171E+01 -.702E-03 0.184E-02 -.933E-03
-.224E-02 0.395E+02 -.349E+02 0.473E+00 -.415E+02 0.372E+02 -.403E+00 0.205E+01 -.239E+01 0.881E-04 -.532E-04 0.959E-04
0.288E+02 0.308E+02 0.328E+02 -.305E+02 -.320E+02 -.350E+02 0.174E+01 0.121E+01 0.233E+01 0.202E-03 -.646E-05 -.534E-04
-.211E+02 0.972E+01 0.502E+02 0.219E+02 -.979E+01 -.536E+02 -.625E+00 -.182E-01 0.319E+01 -.132E-03 -.107E-03 -.160E-03
-.376E+02 0.290E+02 -.194E+02 0.397E+02 -.307E+02 0.211E+02 -.210E+01 0.163E+01 -.182E+01 -.101E-03 -.517E-04 0.723E-04
0.316E+02 -.138E+02 -.411E+02 -.340E+02 0.143E+02 0.433E+02 0.233E+01 -.656E+00 -.212E+01 -.570E-04 0.116E-04 0.120E-03
-.232E+02 -.231E+02 -.381E+02 0.261E+02 0.242E+02 0.393E+02 -.282E+01 -.766E+00 -.120E+01 0.928E-04 0.336E-04 0.152E-03
-.170E+01 -.359E+02 -.244E+02 0.107E+01 0.379E+02 0.269E+02 0.688E+00 -.197E+01 -.241E+01 -.154E-03 0.115E-03 0.455E-04
0.170E+02 -.184E+02 0.362E+02 -.196E+02 0.183E+02 -.382E+02 0.244E+01 0.103E+00 0.189E+01 -.424E-04 0.526E-04 -.790E-04
-.287E+02 -.245E+02 0.258E+02 0.312E+02 0.255E+02 -.275E+02 -.244E+01 -.997E+00 0.169E+01 -.827E-04 0.126E-04 -.145E-03
-.254E+01 0.113E+02 0.992E+02 0.435E+01 -.139E+02 -.107E+03 -.162E+01 0.254E+01 0.798E+01 -.849E-04 0.185E-03 0.459E-03
-----------------------------------------------------------------------------------------------
-.205E+02 0.186E+02 0.247E+02 -.204E-13 -.533E-13 -.142E-13 0.205E+02 -.186E+02 -.247E+02 -.222E-02 -.438E-03 -.205E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69028 2.82288 4.94025 0.026116 -0.150639 -0.050973
6.13430 5.04261 5.28450 0.088915 0.104691 -0.004967
2.45970 3.65663 6.21232 -0.210921 -0.154263 -0.171997
1.83355 6.12862 5.15348 -0.099153 0.026135 0.269768
3.26085 2.36298 5.58490 -0.174976 0.132123 0.051131
6.17446 3.49041 4.74497 -0.356706 0.101758 0.373679
2.29348 5.26699 6.48291 0.043059 -0.083238 0.110105
5.79879 6.54324 4.66812 0.076670 -0.136335 0.003446
3.46089 1.39658 6.70070 0.067762 -0.003359 -0.076862
2.43566 1.78911 4.48036 0.048363 0.020217 0.095386
6.46782 3.49689 3.30126 0.147748 -0.092928 -0.264417
7.14687 2.73784 5.57372 0.085986 -0.015236 -0.047233
1.22348 5.55387 7.46846 -0.046914 -0.120516 0.064519
3.61719 5.65698 7.03004 0.120679 0.299408 -0.045993
5.49035 7.46442 5.78713 0.053827 0.068607 0.087034
4.62158 6.47368 3.76467 -0.157546 -0.019663 -0.110680
6.95798 7.02108 3.86902 0.093729 0.092978 0.004944
2.03364 5.82038 4.26376 0.193361 -0.069741 -0.286889
-----------------------------------------------------------------------------------
total drift: -0.001862 0.001709 0.006463
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2866170698 eV
energy without entropy= -90.3116112331 energy(sigma->0) = -90.29494846
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.231 2.989 0.004 4.224
2 1.238 2.965 0.006 4.208
3 1.234 2.977 0.004 4.215
4 1.243 2.954 0.010 4.208
5 0.669 0.951 0.310 1.930
6 0.673 0.962 0.310 1.945
7 0.675 0.962 0.306 1.942
8 0.690 0.984 0.202 1.875
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.18 15.76 1.15 26.09
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.826
User time (sec): 157.058
System time (sec): 0.768
Elapsed time (sec): 158.031
Maximum memory used (kb): 894176.
Average memory used (kb): N/A
Minor page faults: 144508
Major page faults: 0
Voluntary context switches: 3026