./iterations/neb0_image07_iter269_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 09:03:28
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 0.480 0.210 0.502- 5 1.64 6 1.64
2 0.581 0.452 0.430- 8 1.63 6 1.64
3 0.314 0.354 0.664- 5 1.64 7 1.64
4 0.350 0.571 0.503- 8 1.65 7 1.66
5 0.338 0.211 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.613 0.294 0.455- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.290 0.516 0.647- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.497 0.593 0.430- 16 1.48 17 1.49 2 1.63 4 1.65
9 0.341 0.106 0.691- 5 1.49
10 0.229 0.188 0.486- 5 1.49
11 0.662 0.237 0.327- 6 1.48
12 0.715 0.281 0.562- 6 1.49
13 0.144 0.542 0.648- 7 1.48
14 0.362 0.583 0.759- 7 1.49
15 0.338 0.925 0.497- 18 0.75
16 0.470 0.637 0.292- 8 1.48
17 0.577 0.694 0.505- 8 1.49
18 0.308 0.879 0.548- 15 0.75
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)
0.479547000 0.210369440 0.502071000
0.580670150 0.452440470 0.430493940
0.314476020 0.353888370 0.663623380
0.350089480 0.571176330 0.503011350
0.337879660 0.211039750 0.585498350
0.613165790 0.293866650 0.455087910
0.290051300 0.515720740 0.647116000
0.496738620 0.592751890 0.430423120
0.341349530 0.105662770 0.690808520
0.228633520 0.187740940 0.486258330
0.661818580 0.236600490 0.327040760
0.715339530 0.281414440 0.562160820
0.143935050 0.541986630 0.647655240
0.362173710 0.583485650 0.758775630
0.338391860 0.925211980 0.496936880
0.470065100 0.636505270 0.291638570
0.577279360 0.693945740 0.504895310
0.308481520 0.878710310 0.547562590
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)
0.47954700 0.21036944 0.50207100
0.58067015 0.45244047 0.43049394
0.31447602 0.35388837 0.66362338
0.35008948 0.57117633 0.50301135
0.33787966 0.21103975 0.58549835
0.61316579 0.29386665 0.45508791
0.29005130 0.51572074 0.64711600
0.49673862 0.59275189 0.43042312
0.34134953 0.10566277 0.69080852
0.22863352 0.18774094 0.48625833
0.66181858 0.23660049 0.32704076
0.71533953 0.28141444 0.56216082
0.14393505 0.54198663 0.64765524
0.36217371 0.58348565 0.75877563
0.33839186 0.92521198 0.49693688
0.47006510 0.63650527 0.29163857
0.57727936 0.69394574 0.50489531
0.30848152 0.87871031 0.54756259
position of ions in cartesian coordinates (Angst):
4.79547000 2.10369440 5.02071000
5.80670150 4.52440470 4.30493940
3.14476020 3.53888370 6.63623380
3.50089480 5.71176330 5.03011350
3.37879660 2.11039750 5.85498350
6.13165790 2.93866650 4.55087910
2.90051300 5.15720740 6.47116000
4.96738620 5.92751890 4.30423120
3.41349530 1.05662770 6.90808520
2.28633520 1.87740940 4.86258330
6.61818580 2.36600490 3.27040760
7.15339530 2.81414440 5.62160820
1.43935050 5.41986630 6.47655240
3.62173710 5.83485650 7.58775630
3.38391860 9.25211980 4.96936880
4.70065100 6.36505270 2.91638570
5.77279360 6.93945740 5.04895310
3.08481520 8.78710310 5.47562590
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1344
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3713423E+03 (-0.1432080E+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 = 1084.13576227
-Hartree energ DENC = -2875.71589265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01403597
eigenvalues EBANDS = -269.91621721
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.34228693 eV
energy without entropy = 371.32825096 energy(sigma->0) = 371.33760828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3676658E+03 (-0.3563286E+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 = 1084.13576227
-Hartree energ DENC = -2875.71589265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01009051
eigenvalues EBANDS = -637.57811905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.67643963 eV
energy without entropy = 3.66634912 energy(sigma->0) = 3.67307613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001322E+03 (-0.9982249E+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 = 1084.13576227
-Hartree energ DENC = -2875.71589265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01437115
eigenvalues EBANDS = -737.71459064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.45575131 eV
energy without entropy = -96.47012246 energy(sigma->0) = -96.46054169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4719105E+01 (-0.4707008E+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 = 1084.13576227
-Hartree energ DENC = -2875.71589265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01676858
eigenvalues EBANDS = -742.43609322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.17485646 eV
energy without entropy = -101.19162505 energy(sigma->0) = -101.18044599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9342351E-01 (-0.9338014E-01)
number of electron 50.0000153 magnetization
augmentation part 2.7006694 magnetization
Broyden mixing:
rms(total) = 0.22667E+01 rms(broyden)= 0.22658E+01
rms(prec ) = 0.27695E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -2875.71589265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09978056
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01650308
eigenvalues EBANDS = -742.52925122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26827997 eV
energy without entropy = -101.28478305 energy(sigma->0) = -101.27378100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8641605E+01 (-0.3096473E+01)
number of electron 50.0000127 magnetization
augmentation part 2.1319093 magnetization
Broyden mixing:
rms(total) = 0.11865E+01 rms(broyden)= 0.11862E+01
rms(prec ) = 0.13186E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1890
1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -2977.46363082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92176995
PAW double counting = 3152.28707236 -3090.67665329
entropy T*S EENTRO = 0.01769286
eigenvalues EBANDS = -637.48383953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.62667501 eV
energy without entropy = -92.64436787 energy(sigma->0) = -92.63257263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8583251E+00 (-0.1703745E+00)
number of electron 50.0000125 magnetization
augmentation part 2.0463746 magnetization
Broyden mixing:
rms(total) = 0.47994E+00 rms(broyden)= 0.47987E+00
rms(prec ) = 0.58368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1127 1.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3003.73824210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08793577
PAW double counting = 4857.25529618 -4795.76970889
entropy T*S EENTRO = 0.01521251
eigenvalues EBANDS = -612.38975685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76834992 eV
energy without entropy = -91.78356243 energy(sigma->0) = -91.77342076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.3757113E+00 (-0.5452562E-01)
number of electron 50.0000126 magnetization
augmentation part 2.0655992 magnetization
Broyden mixing:
rms(total) = 0.16179E+00 rms(broyden)= 0.16178E+00
rms(prec ) = 0.22104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1912 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3019.34833358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38935906
PAW double counting = 5628.01071215 -5566.53701916
entropy T*S EENTRO = 0.01358175
eigenvalues EBANDS = -597.69185229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39263860 eV
energy without entropy = -91.40622035 energy(sigma->0) = -91.39716585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8262914E-01 (-0.1278639E-01)
number of electron 50.0000126 magnetization
augmentation part 2.0670536 magnetization
Broyden mixing:
rms(total) = 0.42171E-01 rms(broyden)= 0.42151E-01
rms(prec ) = 0.85400E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5861
2.4614 1.0938 1.0938 1.6955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3035.10236351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38941930
PAW double counting = 5924.08117077 -5862.66282158
entropy T*S EENTRO = 0.01342033
eigenvalues EBANDS = -582.79974824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31000946 eV
energy without entropy = -91.32342979 energy(sigma->0) = -91.31448290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.9154619E-02 (-0.4390028E-02)
number of electron 50.0000125 magnetization
augmentation part 2.0568981 magnetization
Broyden mixing:
rms(total) = 0.29813E-01 rms(broyden)= 0.29803E-01
rms(prec ) = 0.52820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
2.5017 2.5017 0.9567 1.1614 1.1614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3045.13073313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78218424
PAW double counting = 5938.53519256 -5877.13008045
entropy T*S EENTRO = 0.01373882
eigenvalues EBANDS = -573.14207035
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30085484 eV
energy without entropy = -91.31459366 energy(sigma->0) = -91.30543445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4879704E-02 (-0.1357264E-02)
number of electron 50.0000126 magnetization
augmentation part 2.0645978 magnetization
Broyden mixing:
rms(total) = 0.15636E-01 rms(broyden)= 0.15628E-01
rms(prec ) = 0.30522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6753
2.8265 1.9941 1.9941 0.9459 1.1456 1.1456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3046.34175225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67901787
PAW double counting = 5851.85035858 -5790.39690828
entropy T*S EENTRO = 0.01376102
eigenvalues EBANDS = -571.88112496
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30573455 eV
energy without entropy = -91.31949557 energy(sigma->0) = -91.31032155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.3029962E-02 (-0.2905352E-03)
number of electron 50.0000126 magnetization
augmentation part 2.0642628 magnetization
Broyden mixing:
rms(total) = 0.10399E-01 rms(broyden)= 0.10398E-01
rms(prec ) = 0.18665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8152
3.7626 2.5246 2.1325 1.1562 1.1562 0.9433 1.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3049.43465777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78877585
PAW double counting = 5877.41436402 -5815.96036578
entropy T*S EENTRO = 0.01371358
eigenvalues EBANDS = -568.90150788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30876451 eV
energy without entropy = -91.32247809 energy(sigma->0) = -91.31333570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 665
total energy-change (2. order) :-0.3719638E-02 (-0.1935823E-03)
number of electron 50.0000125 magnetization
augmentation part 2.0614101 magnetization
Broyden mixing:
rms(total) = 0.48580E-02 rms(broyden)= 0.48537E-02
rms(prec ) = 0.90220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8151
4.0349 2.3536 2.3536 0.9474 1.2414 1.2414 1.1742 1.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.19977495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81052282
PAW double counting = 5878.24774823 -5816.79531851
entropy T*S EENTRO = 0.01377213
eigenvalues EBANDS = -567.16034734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31248415 eV
energy without entropy = -91.32625628 energy(sigma->0) = -91.31707486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3544208E-02 (-0.9003814E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0628845 magnetization
Broyden mixing:
rms(total) = 0.35724E-02 rms(broyden)= 0.35700E-02
rms(prec ) = 0.58086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9448
5.5989 2.6503 2.3928 1.7258 1.1109 1.1109 0.9084 1.0025 1.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.47637101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79977227
PAW double counting = 5879.02384817 -5817.56964526
entropy T*S EENTRO = 0.01386945
eigenvalues EBANDS = -566.87841544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31602836 eV
energy without entropy = -91.32989781 energy(sigma->0) = -91.32065151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1216382E-02 (-0.2349139E-04)
number of electron 50.0000126 magnetization
augmentation part 2.0620140 magnetization
Broyden mixing:
rms(total) = 0.27995E-02 rms(broyden)= 0.27986E-02
rms(prec ) = 0.42156E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8762
5.8625 2.7204 2.0398 2.0398 1.1302 1.1302 0.9278 0.9278 0.9916 0.9916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.75966992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80740094
PAW double counting = 5882.43981684 -5820.98874842
entropy T*S EENTRO = 0.01385859
eigenvalues EBANDS = -566.60081624
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31724474 eV
energy without entropy = -91.33110332 energy(sigma->0) = -91.32186427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.7814370E-03 (-0.2097267E-04)
number of electron 50.0000125 magnetization
augmentation part 2.0620150 magnetization
Broyden mixing:
rms(total) = 0.15090E-02 rms(broyden)= 0.15069E-02
rms(prec ) = 0.25359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9871
6.7860 3.1476 2.5109 1.9656 1.1591 1.1591 1.1756 0.9477 1.0121 0.9970
0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.68179832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80014792
PAW double counting = 5879.12036385 -5817.66777088
entropy T*S EENTRO = 0.01380632
eigenvalues EBANDS = -566.67368853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31802617 eV
energy without entropy = -91.33183250 energy(sigma->0) = -91.32262828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.7639036E-03 (-0.7492140E-05)
number of electron 50.0000125 magnetization
augmentation part 2.0620916 magnetization
Broyden mixing:
rms(total) = 0.13243E-02 rms(broyden)= 0.13242E-02
rms(prec ) = 0.17785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.0557 3.3277 2.5061 2.1530 1.5407 1.1391 1.1391 0.9149 0.9593 0.9593
0.9236 0.9236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.68912185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79953546
PAW double counting = 5879.89148602 -5818.43900874
entropy T*S EENTRO = 0.01381496
eigenvalues EBANDS = -566.66640938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31879008 eV
energy without entropy = -91.33260503 energy(sigma->0) = -91.32339506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1971599E-03 (-0.1894739E-05)
number of electron 50.0000125 magnetization
augmentation part 2.0622490 magnetization
Broyden mixing:
rms(total) = 0.93855E-03 rms(broyden)= 0.93841E-03
rms(prec ) = 0.12452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0758
7.4041 4.2008 2.5196 2.5196 1.8484 1.1743 1.1743 1.1210 1.1210 0.9437
0.9437 1.0074 1.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.64345882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79662925
PAW double counting = 5878.07388090 -5816.62065739
entropy T*S EENTRO = 0.01382012
eigenvalues EBANDS = -566.71011476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31898724 eV
energy without entropy = -91.33280735 energy(sigma->0) = -91.32359394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) :-0.1752177E-03 (-0.3588142E-05)
number of electron 50.0000125 magnetization
augmentation part 2.0620480 magnetization
Broyden mixing:
rms(total) = 0.33917E-03 rms(broyden)= 0.33810E-03
rms(prec ) = 0.47012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0081
7.5289 4.4081 2.5469 2.5469 1.9251 1.0137 1.0137 1.1677 1.1677 1.1110
1.1110 0.9553 0.9553 0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.64515424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79744087
PAW double counting = 5878.48500969 -5817.03215362
entropy T*S EENTRO = 0.01383400
eigenvalues EBANDS = -566.70905262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31916246 eV
energy without entropy = -91.33299645 energy(sigma->0) = -91.32377379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1671913E-04 (-0.2728514E-06)
number of electron 50.0000125 magnetization
augmentation part 2.0620465 magnetization
Broyden mixing:
rms(total) = 0.30406E-03 rms(broyden)= 0.30401E-03
rms(prec ) = 0.40420E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
7.6999 4.4028 2.6504 2.3809 2.0082 1.2318 1.2318 1.0752 1.0752 1.1650
1.1650 1.0515 0.9493 0.9493 0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.64658285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79763743
PAW double counting = 5878.54636277 -5817.09352291
entropy T*S EENTRO = 0.01383005
eigenvalues EBANDS = -566.70781712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31917917 eV
energy without entropy = -91.33300922 energy(sigma->0) = -91.32378919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2146682E-04 (-0.3994494E-06)
number of electron 50.0000125 magnetization
augmentation part 2.0620640 magnetization
Broyden mixing:
rms(total) = 0.14729E-03 rms(broyden)= 0.14695E-03
rms(prec ) = 0.20400E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0228
7.8887 4.8585 2.8582 2.6134 1.9175 1.9175 1.1326 1.1326 1.1370 1.1370
1.0535 1.0535 0.9485 0.9485 0.8841 0.8841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.64971611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79788499
PAW double counting = 5878.43944170 -5816.98667671
entropy T*S EENTRO = 0.01382325
eigenvalues EBANDS = -566.70487122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31920064 eV
energy without entropy = -91.33302389 energy(sigma->0) = -91.32380839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.8988284E-05 (-0.1253654E-06)
number of electron 50.0000125 magnetization
augmentation part 2.0620640 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1084.13576227
-Hartree energ DENC = -3051.64726511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79768459
PAW double counting = 5878.37121486 -5816.91847980
entropy T*S EENTRO = 0.01382555
eigenvalues EBANDS = -566.70710318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31920963 eV
energy without entropy = -91.33303518 energy(sigma->0) = -91.32381815
--------------------------------------------------------------------------------------------------------
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 -79.7034 2 -79.7664 3 -79.7221 4 -79.6881 5 -93.1346
6 -93.1491 7 -93.1819 8 -93.1456 9 -39.6087 10 -39.6151
11 -39.6540 12 -39.6293 13 -39.7549 14 -39.7129 15 -40.5254
16 -39.7259 17 -39.6270 18 -40.5199
E-fermi : -5.6814 XC(G=0): -2.5842 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3148 2.00000
2 -23.8106 2.00000
3 -23.7647 2.00000
4 -23.2439 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
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-16.766 20.573 0.051 0.022 -0.005 -0.064 -0.028 0.006
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0.004 -0.005 -0.037 0.063 -10.351 0.050 -0.084 12.797
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0.022 -0.028 -0.017 12.664 -0.084 0.023 -15.564 0.113
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total augmentation occupancy for first ion, spin component: 1
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0.140 0.130 2.259 -0.027 0.074 0.278 -0.018 0.051
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-0.006 -0.003 0.051 -0.085 0.417 0.015 -0.024 0.079
------------------------ 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 267.43683 1259.64784 -442.95094 -114.88127 -151.15153 -674.29683
Hartree 935.23211 1703.52670 412.88869 -78.08946 -93.90784 -438.29227
E(xc) -204.49095 -203.92476 -204.84960 -0.04698 -0.18524 -0.60418
Local -1779.29852 -3520.86202 -561.32420 190.97269 237.27361 1089.43216
n-local 14.84699 13.81396 15.27412 0.03894 0.16804 0.88603
augment 7.54398 6.98292 8.02990 0.07468 0.22445 0.71416
Kinetic 748.08712 730.53700 761.99943 1.54556 8.00339 22.15091
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1093824 -2.7453047 -3.3995401 -0.3858314 0.4248914 -0.0100113
in kB -4.9817820 -4.3984650 -5.4466661 -0.6181704 0.6807514 -0.0160400
external PRESSURE = -4.9423044 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
-----------------------------------------------------------------------------------------------
-.449E+02 0.183E+03 0.498E+02 0.465E+02 -.200E+03 -.569E+02 -.156E+01 0.164E+02 0.717E+01 -.245E-04 -.265E-03 -.954E-04
-.165E+03 -.536E+02 0.967E+02 0.176E+03 0.571E+02 -.102E+03 -.104E+02 -.356E+01 0.487E+01 0.172E-03 0.163E-03 -.187E-03
0.940E+02 0.444E+02 -.185E+03 -.938E+02 -.483E+02 0.204E+03 -.186E+00 0.404E+01 -.188E+02 -.226E-03 0.445E-04 0.840E-04
0.126E+03 -.139E+03 0.718E+02 -.143E+03 0.146E+03 -.853E+02 0.168E+02 -.641E+01 0.137E+02 0.999E-04 0.308E-03 0.208E-04
0.105E+03 0.141E+03 -.283E+02 -.107E+03 -.143E+03 0.285E+02 0.238E+01 0.248E+01 -.180E+00 -.779E-04 -.337E-03 -.529E-04
-.165E+03 0.799E+02 0.425E+02 0.169E+03 -.815E+02 -.427E+02 -.346E+01 0.160E+01 0.242E+00 -.308E-04 0.488E-03 -.160E-03
0.104E+03 -.988E+02 -.125E+03 -.105E+03 0.101E+03 0.127E+03 0.142E+01 -.192E+01 -.232E+01 -.311E-04 0.391E-03 0.895E-04
-.623E+02 -.152E+03 0.862E+02 0.632E+02 0.156E+03 -.872E+02 -.978E+00 -.301E+01 0.121E+01 0.200E-03 -.275E-03 -.331E-04
0.751E+01 0.373E+02 -.366E+02 -.741E+01 -.395E+02 0.388E+02 -.681E-01 0.225E+01 -.225E+01 -.277E-04 -.667E-04 0.126E-04
0.429E+02 0.201E+02 0.273E+02 -.452E+02 -.205E+02 -.293E+02 0.228E+01 0.499E+00 0.209E+01 -.915E-05 -.251E-04 0.131E-04
-.280E+02 0.233E+02 0.421E+02 0.291E+02 -.246E+02 -.449E+02 -.106E+01 0.123E+01 0.277E+01 0.145E-04 0.434E-06 -.520E-04
-.447E+02 0.115E+02 -.276E+02 0.470E+02 -.117E+02 0.300E+02 -.219E+01 0.282E+00 -.230E+01 0.187E-04 0.286E-04 0.147E-04
0.502E+02 -.161E+02 -.117E+02 -.534E+02 0.167E+02 0.117E+02 0.316E+01 -.555E+00 -.626E-02 0.509E-05 0.120E-04 0.585E-04
-.972E+01 -.276E+02 -.468E+02 0.112E+02 0.290E+02 0.492E+02 -.153E+01 -.143E+01 -.236E+01 -.141E-04 0.556E-04 0.401E-04
-.245E+00 -.669E+01 0.182E+02 0.228E+01 0.977E+01 -.217E+02 -.202E+01 -.312E+01 0.343E+01 0.264E-04 -.286E-04 0.340E-04
0.196E+01 -.245E+02 0.493E+02 -.256E+01 0.255E+02 -.524E+02 0.594E+00 -.969E+00 0.304E+01 0.269E-04 0.229E-04 -.221E-04
-.319E+02 -.392E+02 -.134E+02 0.335E+02 0.413E+02 0.149E+02 -.171E+01 -.214E+01 -.156E+01 -.412E-04 0.118E-04 -.233E-04
0.174E+02 0.875E+01 -.148E+02 -.194E+02 -.119E+02 0.182E+02 0.203E+01 0.315E+01 -.342E+01 0.507E-04 0.979E-05 0.113E-04
-----------------------------------------------------------------------------------------------
-.361E+01 -.885E+01 -.543E+01 -.746E-13 -.639E-13 -.497E-13 0.359E+01 0.882E+01 0.540E+01 0.133E-03 0.539E-03 -.248E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.79547 2.10369 5.02071 -0.003917 0.074548 -0.012312
5.80670 4.52440 4.30494 0.067106 -0.068868 -0.031738
3.14476 3.53888 6.63623 0.033531 0.086180 -0.059733
3.50089 5.71176 5.03011 -0.034148 -0.076411 0.213170
3.37880 2.11040 5.85498 -0.079269 -0.093339 0.061513
6.13166 2.93867 4.55088 -0.008605 -0.081299 -0.010844
2.90051 5.15721 6.47116 0.109118 0.022874 -0.164349
4.96739 5.92752 4.30423 -0.053061 0.089360 0.156856
3.41350 1.05663 6.90809 0.035303 0.095136 -0.085843
2.28634 1.87741 4.86258 0.033358 0.021661 0.087293
6.61819 2.36600 3.27041 -0.032403 -0.040119 -0.018245
7.15340 2.81414 5.62161 0.058586 0.054250 0.040778
1.43935 5.41987 6.47655 -0.002538 0.055846 0.002855
3.62174 5.83486 7.58776 -0.071318 -0.026852 -0.008461
3.38392 9.25212 4.96937 0.016971 -0.025927 -0.062971
4.70065 6.36505 2.91639 -0.003846 -0.012984 -0.110505
5.77279 6.93946 5.04895 -0.052112 -0.039005 0.001464
3.08482 8.78710 5.47563 -0.012755 -0.035051 0.001073
-----------------------------------------------------------------------------------
total drift: -0.020598 -0.032182 -0.026228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3192096293 eV
energy without entropy= -91.3330351789 energy(sigma->0) = -91.32381815
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.975 0.005 4.215
2 1.232 2.987 0.004 4.223
3 1.236 2.973 0.005 4.214
4 1.239 2.961 0.005 4.205
5 0.672 0.951 0.305 1.928
6 0.671 0.955 0.310 1.936
7 0.673 0.952 0.299 1.925
8 0.673 0.957 0.307 1.937
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 159.441
User time (sec): 158.137
System time (sec): 1.304
Elapsed time (sec): 159.699
Maximum memory used (kb): 894872.
Average memory used (kb): N/A
Minor page faults: 170982
Major page faults: 0
Voluntary context switches: 4877