./iterations/neb0_image03_iter252_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 08:16:06
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 0.456 0.268 0.488- 6 1.64 5 1.64
2 0.536 0.494 0.369- 6 1.64 8 1.65
3 0.303 0.354 0.696- 5 1.64 7 1.65
4 0.307 0.620 0.633- 18 0.98 7 1.65
5 0.324 0.240 0.580- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.585 0.350 0.430- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.254 0.505 0.738- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.565 0.657 0.363- 16 1.50 17 1.50 15 1.50 2 1.65
9 0.341 0.110 0.649- 5 1.48
10 0.206 0.239 0.489- 5 1.49
11 0.644 0.269 0.319- 6 1.49
12 0.683 0.375 0.540- 6 1.50
13 0.105 0.505 0.744- 7 1.49
14 0.317 0.539 0.868- 7 1.48
15 0.433 0.723 0.333- 8 1.50
16 0.664 0.687 0.254- 8 1.50
17 0.623 0.707 0.492- 8 1.50
18 0.263 0.631 0.547- 4 0.98
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)
0.456384980 0.267749240 0.488305490
0.536397120 0.493983050 0.368549400
0.303268860 0.354109110 0.695600320
0.307497270 0.620426630 0.633040620
0.323788510 0.240116450 0.580068810
0.585156240 0.349691110 0.429644730
0.253519160 0.505235410 0.738024450
0.565238950 0.656731340 0.362761150
0.341483260 0.110357670 0.649145830
0.205787490 0.238889100 0.488938370
0.644163670 0.269419980 0.318773560
0.682804100 0.374846910 0.540432080
0.104634120 0.504613100 0.744205570
0.316936060 0.539277270 0.867629530
0.433496060 0.722534710 0.333389660
0.663621150 0.687229440 0.254064790
0.622821410 0.706773750 0.491872440
0.263087740 0.630533800 0.546610800
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)
0.45638498 0.26774924 0.48830549
0.53639712 0.49398305 0.36854940
0.30326886 0.35410911 0.69560032
0.30749727 0.62042663 0.63304062
0.32378851 0.24011645 0.58006881
0.58515624 0.34969111 0.42964473
0.25351916 0.50523541 0.73802445
0.56523895 0.65673134 0.36276115
0.34148326 0.11035767 0.64914583
0.20578749 0.23888910 0.48893837
0.64416367 0.26941998 0.31877356
0.68280410 0.37484691 0.54043208
0.10463412 0.50461310 0.74420557
0.31693606 0.53927727 0.86762953
0.43349606 0.72253471 0.33338966
0.66362115 0.68722944 0.25406479
0.62282141 0.70677375 0.49187244
0.26308774 0.63053380 0.54661080
position of ions in cartesian coordinates (Angst):
4.56384980 2.67749240 4.88305490
5.36397120 4.93983050 3.68549400
3.03268860 3.54109110 6.95600320
3.07497270 6.20426630 6.33040620
3.23788510 2.40116450 5.80068810
5.85156240 3.49691110 4.29644730
2.53519160 5.05235410 7.38024450
5.65238950 6.56731340 3.62761150
3.41483260 1.10357670 6.49145830
2.05787490 2.38889100 4.88938370
6.44163670 2.69419980 3.18773560
6.82804100 3.74846910 5.40432080
1.04634120 5.04613100 7.44205570
3.16936060 5.39277270 8.67629530
4.33496060 7.22534710 3.33389660
6.63621150 6.87229440 2.54064790
6.22821410 7.06773750 4.91872440
2.63087740 6.30533800 5.46610800
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3630602E+03 (-0.1432168E+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 = 843.35690665
-Hartree energ DENC = -2638.29575600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76516126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01087427
eigenvalues EBANDS = -274.50175536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.06024882 eV
energy without entropy = 363.04937454 energy(sigma->0) = 363.05662406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3621603E+03 (-0.3518697E+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 = 843.35690665
-Hartree energ DENC = -2638.29575600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76516126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00270863
eigenvalues EBANDS = -636.65384760
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.89999093 eV
energy without entropy = 0.89728231 energy(sigma->0) = 0.89908806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9693294E+02 (-0.9662393E+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 = 843.35690665
-Hartree energ DENC = -2638.29575600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76516126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02311609
eigenvalues EBANDS = -733.60719357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03294758 eV
energy without entropy = -96.05606367 energy(sigma->0) = -96.04065294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4251891E+01 (-0.4241664E+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 = 843.35690665
-Hartree energ DENC = -2638.29575600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76516126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02779493
eigenvalues EBANDS = -737.86376308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28483825 eV
energy without entropy = -100.31263318 energy(sigma->0) = -100.29410322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8257440E-01 (-0.8254703E-01)
number of electron 49.9999928 magnetization
augmentation part 2.6749991 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22231E+01
rms(prec ) = 0.27361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2638.29575600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76516126
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02752279
eigenvalues EBANDS = -737.94606534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.36741265 eV
energy without entropy = -100.39493544 energy(sigma->0) = -100.37658691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8654986E+01 (-0.3132327E+01)
number of electron 49.9999939 magnetization
augmentation part 2.1105596 magnetization
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01
rms(prec ) = 0.13041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
1.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2741.84762673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53558019
PAW double counting = 3107.16034478 -3045.57829380
entropy T*S EENTRO = 0.02570733
eigenvalues EBANDS = -631.00019626
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71242664 eV
energy without entropy = -91.73813397 energy(sigma->0) = -91.72099575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8352035E+00 (-0.1790879E+00)
number of electron 49.9999941 magnetization
augmentation part 2.0251511 magnetization
Broyden mixing:
rms(total) = 0.48388E+00 rms(broyden)= 0.48381E+00
rms(prec ) = 0.59158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
1.1312 1.3882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2768.09606250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62319590
PAW double counting = 4728.48594804 -4667.01140429
entropy T*S EENTRO = 0.02499789
eigenvalues EBANDS = -605.89595604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87722316 eV
energy without entropy = -90.90222105 energy(sigma->0) = -90.88555579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3903720E+00 (-0.5534505E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0466156 magnetization
Broyden mixing:
rms(total) = 0.16938E+00 rms(broyden)= 0.16936E+00
rms(prec ) = 0.23202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.1977 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2783.45257062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87982466
PAW double counting = 5445.64647518 -5384.17681063
entropy T*S EENTRO = 0.02427203
eigenvalues EBANDS = -591.40009962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48685115 eV
energy without entropy = -90.51112319 energy(sigma->0) = -90.49494183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9158257E-01 (-0.1320491E-01)
number of electron 49.9999941 magnetization
augmentation part 2.0502881 magnetization
Broyden mixing:
rms(total) = 0.43374E-01 rms(broyden)= 0.43353E-01
rms(prec ) = 0.88058E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5239
2.3900 1.1060 1.1060 1.4937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2799.55500828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91230610
PAW double counting = 5752.02386874 -5690.60733759
entropy T*S EENTRO = 0.02400523
eigenvalues EBANDS = -576.18516063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39526859 eV
energy without entropy = -90.41927381 energy(sigma->0) = -90.40327033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6330237E-02 (-0.4732053E-02)
number of electron 49.9999941 magnetization
augmentation part 2.0398621 magnetization
Broyden mixing:
rms(total) = 0.33282E-01 rms(broyden)= 0.33267E-01
rms(prec ) = 0.57762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5108
2.1962 2.1962 0.9165 1.1226 1.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2808.07551997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27549300
PAW double counting = 5787.81755617 -5726.41533952
entropy T*S EENTRO = 0.02363527
eigenvalues EBANDS = -568.00682116
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38893835 eV
energy without entropy = -90.41257362 energy(sigma->0) = -90.39681677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.4577095E-02 (-0.8559071E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0439896 magnetization
Broyden mixing:
rms(total) = 0.11957E-01 rms(broyden)= 0.11949E-01
rms(prec ) = 0.33109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5277
2.6458 2.1452 1.0484 1.0484 1.1392 1.1392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2809.00213979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21205084
PAW double counting = 5730.81987779 -5669.38151720
entropy T*S EENTRO = 0.02357758
eigenvalues EBANDS = -567.05742251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39351545 eV
energy without entropy = -90.41709302 energy(sigma->0) = -90.40137464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2876568E-02 (-0.4636721E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0450459 magnetization
Broyden mixing:
rms(total) = 0.11451E-01 rms(broyden)= 0.11448E-01
rms(prec ) = 0.23182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5795
2.7685 2.7685 1.2013 1.2013 0.9807 1.0681 1.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2811.82511514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30646354
PAW double counting = 5736.93817217 -5675.49313121
entropy T*S EENTRO = 0.02345156
eigenvalues EBANDS = -564.33829079
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39639201 eV
energy without entropy = -90.41984358 energy(sigma->0) = -90.40420920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 767
total energy-change (2. order) :-0.4367968E-02 (-0.1675189E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0450252 magnetization
Broyden mixing:
rms(total) = 0.88336E-02 rms(broyden)= 0.88318E-02
rms(prec ) = 0.14741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6674
3.4862 2.3122 2.3122 0.9358 1.1024 1.1024 1.0439 1.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2813.10539054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29739551
PAW double counting = 5716.80512897 -5655.35074188
entropy T*S EENTRO = 0.02327648
eigenvalues EBANDS = -563.06248637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40075998 eV
energy without entropy = -90.42403646 energy(sigma->0) = -90.40851881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2959975E-02 (-0.1056406E-03)
number of electron 49.9999941 magnetization
augmentation part 2.0432684 magnetization
Broyden mixing:
rms(total) = 0.50796E-02 rms(broyden)= 0.50779E-02
rms(prec ) = 0.83546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7932
4.6947 2.6314 2.3353 1.2047 1.1483 1.1483 0.9175 1.0294 1.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2814.41692523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34504669
PAW double counting = 5734.76675607 -5673.31491614
entropy T*S EENTRO = 0.02322801
eigenvalues EBANDS = -561.79896721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40371996 eV
energy without entropy = -90.42694797 energy(sigma->0) = -90.41146263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2374220E-02 (-0.4029948E-04)
number of electron 49.9999941 magnetization
augmentation part 2.0430845 magnetization
Broyden mixing:
rms(total) = 0.25635E-02 rms(broyden)= 0.25623E-02
rms(prec ) = 0.44445E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8830
5.7658 2.7471 2.2649 1.8313 1.0508 1.0508 1.1160 1.1160 0.9439 0.9439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2814.74958307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34156719
PAW double counting = 5729.21962540 -5667.76804352
entropy T*S EENTRO = 0.02321273
eigenvalues EBANDS = -561.46493075
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40609418 eV
energy without entropy = -90.42930690 energy(sigma->0) = -90.41383175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1294854E-02 (-0.2292905E-04)
number of electron 49.9999941 magnetization
augmentation part 2.0440116 magnetization
Broyden mixing:
rms(total) = 0.20982E-02 rms(broyden)= 0.20971E-02
rms(prec ) = 0.31615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8762
5.9608 2.8499 2.5399 1.8003 1.0577 1.0577 1.2887 1.1443 1.1443 0.9319
0.8621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2814.67004472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33026836
PAW double counting = 5726.68817932 -5665.23481071
entropy T*S EENTRO = 0.02320133
eigenvalues EBANDS = -561.53624046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40738903 eV
energy without entropy = -90.43059036 energy(sigma->0) = -90.41512281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.6900717E-03 (-0.9800147E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0438789 magnetization
Broyden mixing:
rms(total) = 0.10324E-02 rms(broyden)= 0.10319E-02
rms(prec ) = 0.15035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9141
6.2761 3.2589 2.6143 2.0297 1.8373 1.0637 1.0637 1.1142 1.1142 0.9257
0.9257 0.7456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2814.71506390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33108855
PAW double counting = 5729.43627203 -5667.98372148
entropy T*S EENTRO = 0.02320155
eigenvalues EBANDS = -561.49191371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40807910 eV
energy without entropy = -90.43128066 energy(sigma->0) = -90.41581295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2313110E-03 (-0.4565745E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0436170 magnetization
Broyden mixing:
rms(total) = 0.11558E-02 rms(broyden)= 0.11552E-02
rms(prec ) = 0.15161E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9298
6.9652 3.7381 2.5776 2.1590 1.5428 1.0425 1.0425 1.0993 1.0993 0.9325
0.9325 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2814.70390372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32994101
PAW double counting = 5729.93815264 -5668.48596431
entropy T*S EENTRO = 0.02318772
eigenvalues EBANDS = -561.50178161
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40831041 eV
energy without entropy = -90.43149814 energy(sigma->0) = -90.41603965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.5878189E-04 (-0.1044477E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0436545 magnetization
Broyden mixing:
rms(total) = 0.50274E-03 rms(broyden)= 0.50253E-03
rms(prec ) = 0.71494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9177
7.1180 3.9460 2.5450 2.2745 1.5621 1.1063 1.1063 1.0517 1.0517 1.1422
1.1422 1.0200 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2814.68889991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32887524
PAW double counting = 5729.21839247 -5667.76596341
entropy T*S EENTRO = 0.02317667
eigenvalues EBANDS = -561.51600812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40836920 eV
energy without entropy = -90.43154587 energy(sigma->0) = -90.41609475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 495
total energy-change (2. order) :-0.7388152E-04 (-0.1855949E-05)
number of electron 49.9999941 magnetization
augmentation part 2.0437524 magnetization
Broyden mixing:
rms(total) = 0.45169E-03 rms(broyden)= 0.45097E-03
rms(prec ) = 0.60080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
7.5765 4.4841 2.8288 2.4928 1.8474 1.1870 1.1870 1.0699 1.0699 1.1268
1.1268 1.2273 0.9605 0.9189 0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2814.67379691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32812254
PAW double counting = 5728.73799555 -5667.28543014
entropy T*S EENTRO = 0.02317819
eigenvalues EBANDS = -561.53057015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40844308 eV
energy without entropy = -90.43162126 energy(sigma->0) = -90.41616914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3975040E-04 (-0.6240914E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0436958 magnetization
Broyden mixing:
rms(total) = 0.21942E-03 rms(broyden)= 0.21927E-03
rms(prec ) = 0.26184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9588
7.6894 4.6314 2.7887 2.4372 1.9838 1.5255 1.1618 1.1618 1.0600 1.0600
1.1126 1.1126 0.9528 0.9528 0.8552 0.8552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2814.67641323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32862832
PAW double counting = 5729.35237251 -5667.90008815
entropy T*S EENTRO = 0.02318408
eigenvalues EBANDS = -561.52822421
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40848283 eV
energy without entropy = -90.43166690 energy(sigma->0) = -90.41621085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.7778763E-05 (-0.2701658E-06)
number of electron 49.9999941 magnetization
augmentation part 2.0436958 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.35690665
-Hartree energ DENC = -2814.67736324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32867662
PAW double counting = 5729.20160777 -5667.74930890
entropy T*S EENTRO = 0.02318404
eigenvalues EBANDS = -561.52734475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40849061 eV
energy without entropy = -90.43167464 energy(sigma->0) = -90.41621862
--------------------------------------------------------------------------------------------------------
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 -79.7080 2 -79.6022 3 -79.6127 4 -79.6641 5 -93.0819
6 -93.0998 7 -92.9485 8 -92.7470 9 -39.6392 10 -39.6365
11 -39.6140 12 -39.5984 13 -39.5582 14 -39.5953 15 -39.7106
16 -39.6214 17 -39.6061 18 -43.9342
E-fermi : -5.7702 XC(G=0): -2.6738 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2050 2.00000
2 -23.9848 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.769 20.577 0.034 0.021 -0.002 -0.043 -0.026 0.002
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-0.016 0.021 0.025 -10.262 0.068 -0.034 12.677 -0.091
0.001 -0.002 -0.048 0.068 -10.340 0.065 -0.091 12.781
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total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.094 0.055 -0.006 0.037 0.022 -0.002
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-0.002 -0.001 0.066 -0.094 0.404 0.019 -0.026 0.075
------------------------ 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 -79.97427 866.27196 57.05712 54.74081 -118.62120 -597.41340
Hartree 689.52453 1331.32981 793.81528 22.02839 -61.18094 -444.32958
E(xc) -204.26152 -203.56153 -204.09197 0.09224 -0.15679 -0.20963
Local -1198.04286 -2759.48249 -1426.18230 -73.33183 171.94107 1037.29069
n-local 16.14537 15.96986 17.04230 0.08979 -0.24873 0.30453
augment 7.88353 7.06563 6.89234 -0.12735 0.37927 -0.12150
Kinetic 757.58067 732.17295 744.40522 -3.52760 7.58924 4.21088
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6114919 -2.7007533 -3.5289461 -0.0355483 -0.2980673 -0.2679937
in kB -5.7862504 -4.3270858 -5.6539974 -0.0569547 -0.4775567 -0.4293734
external PRESSURE = -5.2557779 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
-----------------------------------------------------------------------------------------------
-.332E+02 0.151E+03 0.562E+02 0.338E+02 -.162E+03 -.629E+02 -.546E+00 0.110E+02 0.662E+01 0.269E-03 -.364E-03 -.422E-03
-.176E+02 -.434E+02 0.126E+03 0.238E+01 0.400E+02 -.137E+03 0.153E+02 0.347E+01 0.111E+02 -.169E-03 -.113E-03 -.122E-03
0.457E+02 0.799E+02 -.149E+03 -.400E+02 -.865E+02 0.164E+03 -.575E+01 0.664E+01 -.149E+02 -.315E-03 -.301E-03 0.345E-03
-.313E+00 -.180E+03 -.198E+02 0.293E+02 0.199E+03 0.348E+02 -.290E+02 -.188E+02 -.154E+02 -.692E-04 0.639E-03 -.283E-05
0.937E+02 0.145E+03 0.522E+01 -.961E+02 -.148E+03 -.535E+01 0.243E+01 0.274E+01 0.105E+00 -.237E-03 0.128E-03 0.424E-03
-.156E+03 0.674E+02 0.292E+02 0.160E+03 -.679E+02 -.292E+02 -.366E+01 0.595E+00 0.231E-01 -.134E-03 0.692E-03 -.434E-03
0.953E+02 -.453E+02 -.137E+03 -.972E+02 0.470E+02 0.139E+03 0.186E+01 -.187E+01 -.184E+01 -.133E-03 -.543E-03 0.127E-03
-.478E+02 -.142E+03 0.430E+02 0.488E+02 0.145E+03 -.430E+02 -.107E+01 -.311E+01 -.561E-02 -.227E-03 -.752E-03 -.205E-04
0.281E+01 0.457E+02 -.213E+02 -.241E+01 -.487E+02 0.228E+02 -.390E+00 0.283E+01 -.152E+01 -.770E-04 -.131E-03 0.358E-04
0.435E+02 0.164E+02 0.274E+02 -.460E+02 -.165E+02 -.293E+02 0.247E+01 0.420E-01 0.192E+01 -.117E-03 -.411E-04 -.195E-04
-.294E+02 0.286E+02 0.349E+02 0.306E+02 -.303E+02 -.372E+02 -.125E+01 0.170E+01 0.237E+01 0.517E-04 -.668E-04 -.178E-04
-.435E+02 0.146E+01 -.279E+02 0.454E+02 -.997E+00 0.301E+02 -.201E+01 -.523E+00 -.230E+01 0.687E-04 -.213E-05 -.120E-04
0.489E+02 -.518E+01 -.148E+02 -.521E+02 0.517E+01 0.149E+02 0.313E+01 0.138E-01 -.147E+00 -.914E-04 -.932E-05 0.307E-04
-.834E+01 -.141E+02 -.469E+02 0.972E+01 0.148E+02 0.497E+02 -.139E+01 -.750E+00 -.282E+01 -.220E-04 0.379E-04 0.854E-04
0.245E+02 -.297E+02 0.187E+02 -.270E+02 0.310E+02 -.192E+02 0.266E+01 -.133E+01 0.612E+00 -.650E-04 0.667E-04 0.470E-05
-.281E+02 -.191E+02 0.300E+02 0.300E+02 0.197E+02 -.322E+02 -.202E+01 -.631E+00 0.222E+01 0.319E-04 0.485E-04 -.497E-04
-.244E+02 -.269E+02 -.239E+02 0.255E+02 0.279E+02 0.265E+02 -.117E+01 -.103E+01 -.265E+01 -.189E-04 0.480E-04 0.860E-05
0.511E+02 -.301E+02 0.795E+02 -.545E+02 0.311E+02 -.864E+02 0.352E+01 -.104E+01 0.722E+01 -.148E-03 0.948E-04 -.252E-03
-----------------------------------------------------------------------------------------------
0.169E+02 0.756E-01 0.950E+01 -.782E-13 0.142E-13 0.426E-13 -.169E+02 -.782E-01 -.949E+01 -.140E-02 -.568E-03 -.290E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56385 2.67749 4.88305 0.060344 -0.023102 -0.030154
5.36397 4.93983 3.68549 0.073582 0.074448 -0.011085
3.03269 3.54109 6.95600 0.011907 0.058381 0.038650
3.07497 6.20427 6.33041 -0.079207 0.179035 -0.428970
3.23789 2.40116 5.80069 -0.026866 -0.011041 -0.025100
5.85156 3.49691 4.29645 0.051598 0.088298 0.033791
2.53519 5.05235 7.38024 -0.011806 -0.104931 0.069074
5.65239 6.56731 3.62761 -0.053250 0.004877 0.038977
3.41483 1.10358 6.49146 0.011765 -0.089425 0.021338
2.05787 2.38889 4.88938 -0.016458 0.004050 -0.004177
6.44164 2.69420 3.18774 -0.032808 0.008127 0.093367
6.82804 3.74847 5.40432 -0.047481 -0.063671 -0.081280
1.04634 5.04613 7.44206 -0.022511 0.003400 -0.000475
3.16936 5.39277 8.67630 -0.017252 -0.017235 0.007203
4.33496 7.22535 3.33390 0.180881 -0.008052 0.048308
6.63621 6.87229 2.54065 -0.104143 -0.019669 0.002444
6.22821 7.06774 4.91872 -0.107029 -0.055389 -0.081069
2.63088 6.30534 5.46611 0.128736 -0.028100 0.309159
-----------------------------------------------------------------------------------
total drift: -0.010540 -0.003150 0.009222
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4084906063 eV
energy without entropy= -90.4316746432 energy(sigma->0) = -90.41621862
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.222
2 1.235 2.971 0.005 4.211
3 1.235 2.977 0.005 4.217
4 1.245 2.943 0.010 4.199
5 0.670 0.960 0.314 1.945
6 0.669 0.956 0.310 1.934
7 0.675 0.963 0.302 1.940
8 0.686 0.969 0.199 1.854
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.150 0.001 0.000 0.150
16 0.150 0.001 0.000 0.151
17 0.149 0.001 0.000 0.150
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.065
User time (sec): 158.289
System time (sec): 0.776
Elapsed time (sec): 159.208
Maximum memory used (kb): 891680.
Average memory used (kb): N/A
Minor page faults: 127817
Major page faults: 0
Voluntary context switches: 2557