iterations/neb0_image02_iter240_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 07:42:18
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 0.459 0.263 0.491- 6 1.64 5 1.64
2 0.530 0.491 0.367- 6 1.64 8 1.65
3 0.313 0.356 0.700- 5 1.64 7 1.65
4 0.261 0.609 0.605- 18 0.97 7 1.65
5 0.327 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.584 0.349 0.428- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.245 0.503 0.731- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.560 0.653 0.357- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.344 0.109 0.656- 5 1.49
10 0.207 0.240 0.497- 5 1.49
11 0.642 0.268 0.318- 6 1.49
12 0.683 0.378 0.536- 6 1.49
13 0.098 0.488 0.747- 7 1.49
14 0.312 0.554 0.854- 7 1.49
15 0.436 0.720 0.311- 8 1.49
16 0.672 0.681 0.262- 8 1.49
17 0.598 0.707 0.492- 8 1.50
18 0.341 0.664 0.595- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.458982040 0.262785770 0.490951090
0.530270540 0.491414260 0.366612500
0.312928530 0.356130700 0.700117080
0.260842830 0.608603580 0.604936770
0.326851940 0.239351050 0.585238810
0.583523310 0.348672350 0.428239480
0.245026850 0.503457130 0.731051350
0.560053750 0.653185890 0.357061280
0.343828800 0.109189230 0.655554380
0.206559720 0.240114160 0.496930000
0.642224180 0.268244690 0.317820020
0.683060400 0.377789620 0.535700550
0.098164480 0.487592920 0.746800670
0.311811200 0.554195880 0.854193400
0.435535600 0.720417470 0.310973330
0.671900540 0.680577860 0.262256970
0.597940240 0.707053810 0.491715880
0.340581300 0.663741720 0.594904410
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)
0.45898204 0.26278577 0.49095109
0.53027054 0.49141426 0.36661250
0.31292853 0.35613070 0.70011708
0.26084283 0.60860358 0.60493677
0.32685194 0.23935105 0.58523881
0.58352331 0.34867235 0.42823948
0.24502685 0.50345713 0.73105135
0.56005375 0.65318589 0.35706128
0.34382880 0.10918923 0.65555438
0.20655972 0.24011416 0.49693000
0.64222418 0.26824469 0.31782002
0.68306040 0.37778962 0.53570055
0.09816448 0.48759292 0.74680067
0.31181120 0.55419588 0.85419340
0.43553560 0.72041747 0.31097333
0.67190054 0.68057786 0.26225697
0.59794024 0.70705381 0.49171588
0.34058130 0.66374172 0.59490441
position of ions in cartesian coordinates (Angst):
4.58982040 2.62785770 4.90951090
5.30270540 4.91414260 3.66612500
3.12928530 3.56130700 7.00117080
2.60842830 6.08603580 6.04936770
3.26851940 2.39351050 5.85238810
5.83523310 3.48672350 4.28239480
2.45026850 5.03457130 7.31051350
5.60053750 6.53185890 3.57061280
3.43828800 1.09189230 6.55554380
2.06559720 2.40114160 4.96930000
6.42224180 2.68244690 3.17820020
6.83060400 3.77789620 5.35700550
0.98164480 4.87592920 7.46800670
3.11811200 5.54195880 8.54193400
4.35535600 7.20417470 3.10973330
6.71900540 6.80577860 2.62256970
5.97940240 7.07053810 4.91715880
3.40581300 6.63741720 5.94904410
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1344
Maximum index for augmentation-charges 4068 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3659049E+03 (-0.1429364E+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 = 838.28398697
-Hartree energ DENC = -2633.51521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78281492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00104564
eigenvalues EBANDS = -271.37041658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.90494510 eV
energy without entropy = 365.90599074 energy(sigma->0) = 365.90529364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3656283E+03 (-0.3551227E+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 = 838.28398697
-Hartree energ DENC = -2633.51521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78281492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00369076
eigenvalues EBANDS = -637.00346321
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.27663487 eV
energy without entropy = 0.27294411 energy(sigma->0) = 0.27540462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9594287E+02 (-0.9561408E+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 = 838.28398697
-Hartree energ DENC = -2633.51521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78281492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02226041
eigenvalues EBANDS = -732.96490353
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66623579 eV
energy without entropy = -95.68849621 energy(sigma->0) = -95.67365593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4548179E+01 (-0.4537585E+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 = 838.28398697
-Hartree energ DENC = -2633.51521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78281492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02764319
eigenvalues EBANDS = -737.51846481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21441430 eV
energy without entropy = -100.24205749 energy(sigma->0) = -100.22362869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9033696E-01 (-0.9030382E-01)
number of electron 50.0000067 magnetization
augmentation part 2.6697856 magnetization
Broyden mixing:
rms(total) = 0.22174E+01 rms(broyden)= 0.22164E+01
rms(prec ) = 0.27291E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2633.51521256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78281492
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02732526
eigenvalues EBANDS = -737.60848384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30475126 eV
energy without entropy = -100.33207652 energy(sigma->0) = -100.31385968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8636357E+01 (-0.3094110E+01)
number of electron 50.0000054 magnetization
augmentation part 2.1065310 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11684E+01
rms(prec ) = 0.13016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1646
1.1646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2736.54943853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.55280170
PAW double counting = 3099.44166435 -3037.85228894
entropy T*S EENTRO = 0.02349498
eigenvalues EBANDS = -631.20376639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66839467 eV
energy without entropy = -91.69188965 energy(sigma->0) = -91.67622633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8155320E+00 (-0.1812092E+00)
number of electron 50.0000052 magnetization
augmentation part 2.0193852 magnetization
Broyden mixing:
rms(total) = 0.48413E+00 rms(broyden)= 0.48406E+00
rms(prec ) = 0.59033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2580
1.1431 1.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2762.57514147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.63554610
PAW double counting = 4718.03714531 -4656.55441309
entropy T*S EENTRO = 0.02210974
eigenvalues EBANDS = -606.33724742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85286266 eV
energy without entropy = -90.87497241 energy(sigma->0) = -90.86023258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3799878E+00 (-0.5569250E-01)
number of electron 50.0000053 magnetization
augmentation part 2.0429481 magnetization
Broyden mixing:
rms(total) = 0.16907E+00 rms(broyden)= 0.16906E+00
rms(prec ) = 0.22944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4661
2.2001 1.0992 1.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2777.33795564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86589573
PAW double counting = 5422.98025414 -5361.49667703
entropy T*S EENTRO = 0.02178789
eigenvalues EBANDS = -592.42531814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47287488 eV
energy without entropy = -90.49466277 energy(sigma->0) = -90.48013751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8489648E-01 (-0.1346531E-01)
number of electron 50.0000053 magnetization
augmentation part 2.0461627 magnetization
Broyden mixing:
rms(total) = 0.42812E-01 rms(broyden)= 0.42789E-01
rms(prec ) = 0.84413E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5362
2.4028 1.1048 1.1048 1.5326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2793.28855614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90231181
PAW double counting = 5731.95268588 -5670.52477203
entropy T*S EENTRO = 0.02155906
eigenvalues EBANDS = -577.37034516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38797841 eV
energy without entropy = -90.40953747 energy(sigma->0) = -90.39516476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4726579E-02 (-0.4855158E-02)
number of electron 50.0000052 magnetization
augmentation part 2.0354192 magnetization
Broyden mixing:
rms(total) = 0.32845E-01 rms(broyden)= 0.32831E-01
rms(prec ) = 0.54465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5294
2.2451 2.2451 0.9171 1.1200 1.1200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2802.04597371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27862451
PAW double counting = 5771.61828175 -5710.20516480
entropy T*S EENTRO = 0.02127958
eigenvalues EBANDS = -568.96943732
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38325183 eV
energy without entropy = -90.40453141 energy(sigma->0) = -90.39034502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3651627E-02 (-0.7534827E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0384761 magnetization
Broyden mixing:
rms(total) = 0.11966E-01 rms(broyden)= 0.11963E-01
rms(prec ) = 0.31213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
2.6546 2.0557 1.0705 1.0705 1.1970 1.1970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2802.52448235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20402192
PAW double counting = 5715.52785652 -5654.08062244
entropy T*S EENTRO = 0.02117164
eigenvalues EBANDS = -568.45398691
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38690346 eV
energy without entropy = -90.40807510 energy(sigma->0) = -90.39396067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3027576E-02 (-0.6520303E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0421832 magnetization
Broyden mixing:
rms(total) = 0.13242E-01 rms(broyden)= 0.13234E-01
rms(prec ) = 0.23674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
2.6396 2.6396 0.9775 1.1447 1.1447 1.0334 1.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2804.96733486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27829400
PAW double counting = 5715.80259232 -5654.34380414
entropy T*S EENTRO = 0.02088139
eigenvalues EBANDS = -566.09969791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38993103 eV
energy without entropy = -90.41081243 energy(sigma->0) = -90.39689150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.2685467E-02 (-0.1825320E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0402399 magnetization
Broyden mixing:
rms(total) = 0.81247E-02 rms(broyden)= 0.81227E-02
rms(prec ) = 0.15000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
3.3547 2.5360 2.0286 0.9286 1.0779 1.0779 1.0576 1.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2806.01643098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27595315
PAW double counting = 5699.74018857 -5638.27896606
entropy T*S EENTRO = 0.02086871
eigenvalues EBANDS = -565.05336805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39261650 eV
energy without entropy = -90.41348520 energy(sigma->0) = -90.39957273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3065244E-02 (-0.1280085E-03)
number of electron 50.0000052 magnetization
augmentation part 2.0389394 magnetization
Broyden mixing:
rms(total) = 0.68130E-02 rms(broyden)= 0.68107E-02
rms(prec ) = 0.10057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6929
4.2176 2.4428 2.4428 1.1563 1.1563 1.0581 0.8890 0.9366 0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2807.49605837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31751594
PAW double counting = 5711.21938563 -5649.75826375
entropy T*S EENTRO = 0.02075094
eigenvalues EBANDS = -563.61815029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39568174 eV
energy without entropy = -90.41643268 energy(sigma->0) = -90.40259872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1837333E-02 (-0.3245961E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0382042 magnetization
Broyden mixing:
rms(total) = 0.49901E-02 rms(broyden)= 0.49894E-02
rms(prec ) = 0.72149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7888
5.1696 2.6632 2.4180 1.4943 1.0537 1.0537 1.0757 1.0757 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2807.98553908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32919295
PAW double counting = 5713.02945185 -5651.57032536
entropy T*S EENTRO = 0.02067453
eigenvalues EBANDS = -563.14011213
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39751908 eV
energy without entropy = -90.41819361 energy(sigma->0) = -90.40441059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1443585E-02 (-0.9469147E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0404409 magnetization
Broyden mixing:
rms(total) = 0.39120E-02 rms(broyden)= 0.39069E-02
rms(prec ) = 0.53289E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8278
5.8663 2.7838 2.5644 1.7539 1.0191 1.0191 1.1272 1.1272 0.9799 0.9799
0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2807.85202818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30986810
PAW double counting = 5706.03791404 -5644.57424441
entropy T*S EENTRO = 0.02066520
eigenvalues EBANDS = -563.26027557
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39896266 eV
energy without entropy = -90.41962786 energy(sigma->0) = -90.40585106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5836381E-03 (-0.1338074E-04)
number of electron 50.0000052 magnetization
augmentation part 2.0401075 magnetization
Broyden mixing:
rms(total) = 0.24564E-02 rms(broyden)= 0.24562E-02
rms(prec ) = 0.31187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8007
6.1035 2.8530 2.3277 2.0526 1.0449 1.0449 1.1579 1.1579 1.0215 1.0215
0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2807.92693712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31123809
PAW double counting = 5708.35746105 -5646.89525062
entropy T*S EENTRO = 0.02069452
eigenvalues EBANDS = -563.18589039
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39954630 eV
energy without entropy = -90.42024082 energy(sigma->0) = -90.40644447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2854603E-03 (-0.8199096E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0398795 magnetization
Broyden mixing:
rms(total) = 0.74222E-03 rms(broyden)= 0.74055E-03
rms(prec ) = 0.11731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
7.0710 3.5260 2.5447 2.2466 1.4627 1.0599 1.0599 1.1532 1.1532 1.0369
1.0369 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2807.88543424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30823969
PAW double counting = 5709.16730291 -5647.70485965
entropy T*S EENTRO = 0.02067487
eigenvalues EBANDS = -563.22489350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39983176 eV
energy without entropy = -90.42050663 energy(sigma->0) = -90.40672338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 566
total energy-change (2. order) :-0.2069283E-03 (-0.3182449E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0396084 magnetization
Broyden mixing:
rms(total) = 0.57205E-03 rms(broyden)= 0.57135E-03
rms(prec ) = 0.77494E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9151
7.2460 3.9232 2.6058 2.2135 1.6335 1.0615 1.0615 1.0961 1.0961 1.1068
1.1068 0.9615 0.8495 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2807.91879285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31010692
PAW double counting = 5711.37674486 -5649.91482378
entropy T*S EENTRO = 0.02066485
eigenvalues EBANDS = -563.19307685
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40003869 eV
energy without entropy = -90.42070354 energy(sigma->0) = -90.40692697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4008998E-04 (-0.3388722E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0395854 magnetization
Broyden mixing:
rms(total) = 0.51460E-03 rms(broyden)= 0.51455E-03
rms(prec ) = 0.66374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9629
7.4715 4.1242 2.5711 2.5711 1.8532 1.0731 1.0731 1.4430 1.1921 1.1921
1.1083 1.1083 0.9359 0.8630 0.8630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2807.91111142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30978769
PAW double counting = 5711.01120542 -5649.54921244
entropy T*S EENTRO = 0.02067663
eigenvalues EBANDS = -563.20056282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40007878 eV
energy without entropy = -90.42075541 energy(sigma->0) = -90.40697099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5304012E-04 (-0.1162833E-05)
number of electron 50.0000052 magnetization
augmentation part 2.0396310 magnetization
Broyden mixing:
rms(total) = 0.31323E-03 rms(broyden)= 0.31298E-03
rms(prec ) = 0.40426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
7.6629 4.4802 2.8086 2.8086 2.0480 1.5863 1.0634 1.0634 1.0531 1.0531
1.1006 1.1006 0.9020 0.9020 0.9121 0.8541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2807.88949821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30900635
PAW double counting = 5709.76648597 -5648.30426420
entropy T*S EENTRO = 0.02068674
eigenvalues EBANDS = -563.22168663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40013182 eV
energy without entropy = -90.42081856 energy(sigma->0) = -90.40702740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4577676E-05 (-0.3411121E-06)
number of electron 50.0000052 magnetization
augmentation part 2.0396310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.28398697
-Hartree energ DENC = -2807.89116186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30912807
PAW double counting = 5709.79801109 -5648.33576346
entropy T*S EENTRO = 0.02067576
eigenvalues EBANDS = -563.22016415
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40013640 eV
energy without entropy = -90.42081215 energy(sigma->0) = -90.40702831
--------------------------------------------------------------------------------------------------------
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 -79.7111 2 -79.7044 3 -79.6003 4 -79.6590 5 -93.1091
6 -93.1387 7 -92.9536 8 -92.8526 9 -39.6587 10 -39.6238
11 -39.6494 12 -39.6442 13 -39.5449 14 -39.6061 15 -39.8237
16 -39.8051 17 -39.8408 18 -43.9474
E-fermi : -5.8080 XC(G=0): -2.6748 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1912 2.00000
2 -24.0056 2.00000
3 -23.6628 2.00000
4 -23.3328 2.00000
5 -14.1001 2.00000
6 -13.3498 2.00000
7 -12.6626 2.00000
8 -11.6257 2.00000
9 -10.5645 2.00000
10 -9.7146 2.00000
11 -9.4598 2.00000
12 -9.2566 2.00000
13 -9.0134 2.00000
14 -8.6215 2.00000
15 -8.4437 2.00000
16 -8.1958 2.00000
17 -7.9439 2.00000
18 -7.6506 2.00000
19 -7.1551 2.00000
20 -6.8157 2.00000
21 -6.7288 2.00000
22 -6.5475 2.00000
23 -6.4429 2.00007
24 -6.1509 2.03584
25 -5.9604 1.95933
26 -0.1139 0.00000
27 0.0826 0.00000
28 0.5125 0.00000
29 0.5968 0.00000
30 0.7106 0.00000
31 1.1054 0.00000
32 1.4005 0.00000
33 1.4819 0.00000
34 1.5415 0.00000
35 1.7104 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1917 2.00000
2 -24.0061 2.00000
3 -23.6634 2.00000
4 -23.3333 2.00000
5 -14.1003 2.00000
6 -13.3501 2.00000
7 -12.6630 2.00000
8 -11.6261 2.00000
9 -10.5642 2.00000
10 -9.7143 2.00000
11 -9.4624 2.00000
12 -9.2568 2.00000
13 -9.0131 2.00000
14 -8.6220 2.00000
15 -8.4439 2.00000
16 -8.1951 2.00000
17 -7.9447 2.00000
18 -7.6515 2.00000
19 -7.1576 2.00000
20 -6.8171 2.00000
21 -6.7294 2.00000
22 -6.5482 2.00000
23 -6.4458 2.00006
24 -6.1440 2.03883
25 -5.9671 1.97785
26 -0.0734 0.00000
27 0.1472 0.00000
28 0.5454 0.00000
29 0.6294 0.00000
30 0.7604 0.00000
31 0.8708 0.00000
32 1.2469 0.00000
33 1.4266 0.00000
34 1.6218 0.00000
35 1.7189 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1917 2.00000
2 -24.0061 2.00000
3 -23.6634 2.00000
4 -23.3333 2.00000
5 -14.1000 2.00000
6 -13.3500 2.00000
7 -12.6640 2.00000
8 -11.6263 2.00000
9 -10.5622 2.00000
10 -9.7159 2.00000
11 -9.4604 2.00000
12 -9.2582 2.00000
13 -9.0134 2.00000
14 -8.6211 2.00000
15 -8.4445 2.00000
16 -8.1979 2.00000
17 -7.9473 2.00000
18 -7.6494 2.00000
19 -7.1553 2.00000
20 -6.8165 2.00000
21 -6.7314 2.00000
22 -6.5507 2.00000
23 -6.4409 2.00007
24 -6.1519 2.03538
25 -5.9568 1.94859
26 -0.0984 0.00000
27 0.1587 0.00000
28 0.5072 0.00000
29 0.6111 0.00000
30 0.8396 0.00000
31 1.0056 0.00000
32 1.0565 0.00000
33 1.4154 0.00000
34 1.5662 0.00000
35 1.6789 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1917 2.00000
2 -24.0061 2.00000
3 -23.6634 2.00000
4 -23.3332 2.00000
5 -14.1004 2.00000
6 -13.3499 2.00000
7 -12.6631 2.00000
8 -11.6264 2.00000
9 -10.5645 2.00000
10 -9.7152 2.00000
11 -9.4604 2.00000
12 -9.2581 2.00000
13 -9.0127 2.00000
14 -8.6212 2.00000
15 -8.4442 2.00000
16 -8.1969 2.00000
17 -7.9451 2.00000
18 -7.6509 2.00000
19 -7.1570 2.00000
20 -6.8144 2.00000
21 -6.7293 2.00000
22 -6.5480 2.00000
23 -6.4446 2.00006
24 -6.1521 2.03533
25 -5.9609 1.96097
26 -0.0763 0.00000
27 0.1443 0.00000
28 0.5153 0.00000
29 0.5838 0.00000
30 0.7555 0.00000
31 0.9896 0.00000
32 1.1817 0.00000
33 1.4499 0.00000
34 1.5415 0.00000
35 1.6632 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1917 2.00000
2 -24.0061 2.00000
3 -23.6633 2.00000
4 -23.3333 2.00000
5 -14.1000 2.00000
6 -13.3500 2.00000
7 -12.6641 2.00000
8 -11.6261 2.00000
9 -10.5615 2.00000
10 -9.7151 2.00000
11 -9.4627 2.00000
12 -9.2579 2.00000
13 -9.0125 2.00000
14 -8.6210 2.00000
15 -8.4444 2.00000
16 -8.1970 2.00000
17 -7.9475 2.00000
18 -7.6496 2.00000
19 -7.1572 2.00000
20 -6.8169 2.00000
21 -6.7311 2.00000
22 -6.5502 2.00000
23 -6.4428 2.00007
24 -6.1444 2.03866
25 -5.9627 1.96604
26 -0.0610 0.00000
27 0.1935 0.00000
28 0.5467 0.00000
29 0.6940 0.00000
30 0.8180 0.00000
31 0.9481 0.00000
32 1.1559 0.00000
33 1.2913 0.00000
34 1.4772 0.00000
35 1.5937 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1917 2.00000
2 -24.0060 2.00000
3 -23.6634 2.00000
4 -23.3332 2.00000
5 -14.1001 2.00000
6 -13.3497 2.00000
7 -12.6642 2.00000
8 -11.6265 2.00000
9 -10.5617 2.00000
10 -9.7161 2.00000
11 -9.4606 2.00000
12 -9.2593 2.00000
13 -9.0120 2.00000
14 -8.6200 2.00000
15 -8.4447 2.00000
16 -8.1986 2.00000
17 -7.9479 2.00000
18 -7.6492 2.00000
19 -7.1565 2.00000
20 -6.8142 2.00000
21 -6.7311 2.00000
22 -6.5504 2.00000
23 -6.4419 2.00007
24 -6.1526 2.03510
25 -5.9565 1.94769
26 -0.0776 0.00000
27 0.1969 0.00000
28 0.5491 0.00000
29 0.6400 0.00000
30 0.8167 0.00000
31 1.0104 0.00000
32 1.1164 0.00000
33 1.2309 0.00000
34 1.5192 0.00000
35 1.6473 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1917 2.00000
2 -24.0060 2.00000
3 -23.6633 2.00000
4 -23.3333 2.00000
5 -14.1004 2.00000
6 -13.3499 2.00000
7 -12.6632 2.00000
8 -11.6262 2.00000
9 -10.5638 2.00000
10 -9.7145 2.00000
11 -9.4625 2.00000
12 -9.2578 2.00000
13 -9.0118 2.00000
14 -8.6210 2.00000
15 -8.4441 2.00000
16 -8.1960 2.00000
17 -7.9451 2.00000
18 -7.6510 2.00000
19 -7.1589 2.00000
20 -6.8151 2.00000
21 -6.7293 2.00000
22 -6.5480 2.00000
23 -6.4468 2.00006
24 -6.1441 2.03878
25 -5.9671 1.97773
26 -0.0510 0.00000
27 0.1938 0.00000
28 0.5773 0.00000
29 0.6450 0.00000
30 0.7754 0.00000
31 0.9886 0.00000
32 1.2188 0.00000
33 1.3049 0.00000
34 1.4313 0.00000
35 1.6017 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1912 2.00000
2 -24.0057 2.00000
3 -23.6630 2.00000
4 -23.3329 2.00000
5 -14.0999 2.00000
6 -13.3495 2.00000
7 -12.6640 2.00000
8 -11.6260 2.00000
9 -10.5610 2.00000
10 -9.7151 2.00000
11 -9.4625 2.00000
12 -9.2586 2.00000
13 -9.0109 2.00000
14 -8.6196 2.00000
15 -8.4441 2.00000
16 -8.1972 2.00000
17 -7.9476 2.00000
18 -7.6486 2.00000
19 -7.1578 2.00000
20 -6.8144 2.00000
21 -6.7304 2.00000
22 -6.5496 2.00000
23 -6.4436 2.00007
24 -6.1440 2.03886
25 -5.9622 1.96447
26 -0.0344 0.00000
27 0.2280 0.00000
28 0.5215 0.00000
29 0.6901 0.00000
30 0.9118 0.00000
31 1.0777 0.00000
32 1.1219 0.00000
33 1.2977 0.00000
34 1.3703 0.00000
35 1.5425 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.686 -16.770 -0.031 -0.015 0.003 0.039 0.019 -0.004
-16.770 20.578 0.039 0.019 -0.004 -0.050 -0.025 0.005
-0.031 0.039 -10.252 0.026 -0.047 12.664 -0.035 0.063
-0.015 0.019 0.026 -10.266 0.069 -0.035 12.683 -0.093
0.003 -0.004 -0.047 0.069 -10.336 0.063 -0.093 12.777
0.039 -0.050 12.664 -0.035 0.063 -15.563 0.047 -0.084
0.019 -0.025 -0.035 12.683 -0.093 0.047 -15.589 0.124
-0.004 0.005 0.063 -0.093 12.777 -0.084 0.124 -15.715
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.106 0.052 -0.011 0.043 0.021 -0.004
0.580 0.139 0.099 0.049 -0.010 0.019 0.010 -0.002
0.106 0.099 2.276 -0.051 0.095 0.282 -0.035 0.064
0.052 0.049 -0.051 2.314 -0.140 -0.035 0.303 -0.095
-0.011 -0.010 0.095 -0.140 2.445 0.064 -0.095 0.396
0.043 0.019 0.282 -0.035 0.064 0.039 -0.010 0.018
0.021 0.010 -0.035 0.303 -0.095 -0.010 0.046 -0.027
-0.004 -0.002 0.064 -0.095 0.396 0.018 -0.027 0.073
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -15.62285 854.36236 -0.45759 9.78636 -169.28789 -602.41050
Hartree 731.52460 1302.06691 774.31108 -28.27335 -97.80477 -427.69361
E(xc) -204.11054 -203.47111 -204.28164 0.19317 -0.18691 -0.33023
Local -1293.95868 -2712.29530 -1365.84337 31.18165 258.42781 1015.39081
n-local 16.81193 16.64059 16.22009 0.25299 -0.31973 -0.29069
augment 7.11821 6.56434 8.04070 -0.76172 0.42429 0.56896
Kinetic 747.25117 725.39233 761.29471 -12.59069 8.74062 14.71356
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4531145 -3.2068247 -3.1829707 -0.2115968 -0.0065897 -0.0516810
in kB -5.5325018 -5.1379018 -5.0996835 -0.3390156 -0.0105578 -0.0828022
external PRESSURE = -5.2566957 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
-----------------------------------------------------------------------------------------------
-.384E+02 0.156E+03 0.522E+02 0.397E+02 -.169E+03 -.584E+02 -.121E+01 0.126E+02 0.622E+01 0.882E-04 -.279E-03 0.548E-03
-.114E+02 -.416E+02 0.124E+03 -.496E+01 0.373E+02 -.135E+03 0.164E+02 0.418E+01 0.104E+02 0.655E-03 0.374E-03 0.584E-04
0.166E+02 0.712E+02 -.163E+03 -.635E+01 -.765E+02 0.180E+03 -.103E+02 0.535E+01 -.167E+02 0.172E-03 -.636E-03 0.765E-03
0.105E+03 -.146E+03 0.523E+02 -.136E+03 0.145E+03 -.731E+02 0.308E+02 0.182E+01 0.207E+02 -.692E-03 0.757E-03 -.235E-03
0.930E+02 0.145E+03 -.572E+00 -.957E+02 -.148E+03 0.357E+00 0.272E+01 0.243E+01 0.214E+00 -.102E-02 0.454E-06 0.147E-02
-.155E+03 0.631E+02 0.313E+02 0.159E+03 -.638E+02 -.313E+02 -.400E+01 0.687E+00 0.402E-01 0.133E-02 -.210E-03 0.670E-04
0.856E+02 -.484E+02 -.140E+03 -.874E+02 0.502E+02 0.142E+03 0.172E+01 -.187E+01 -.222E+01 0.201E-03 -.446E-04 -.545E-03
-.482E+02 -.141E+03 0.456E+02 0.487E+02 0.144E+03 -.458E+02 -.510E+00 -.313E+01 0.167E+00 0.938E-04 0.103E-02 0.376E-04
0.281E+01 0.454E+02 -.220E+02 -.246E+01 -.481E+02 0.235E+02 -.362E+00 0.277E+01 -.151E+01 -.780E-04 -.103E-03 0.125E-03
0.439E+02 0.169E+02 0.263E+02 -.464E+02 -.169E+02 -.282E+02 0.253E+01 -.185E-01 0.187E+01 -.119E-03 -.528E-04 0.103E-03
-.293E+02 0.286E+02 0.351E+02 0.306E+02 -.303E+02 -.375E+02 -.126E+01 0.173E+01 0.238E+01 0.103E-03 -.108E-03 -.485E-04
-.438E+02 -.343E-01 -.270E+02 0.459E+02 0.598E+00 0.293E+02 -.208E+01 -.599E+00 -.225E+01 0.122E-03 -.261E-04 0.896E-04
0.487E+02 -.473E+00 -.180E+02 -.518E+02 0.121E+00 0.184E+02 0.317E+01 0.322E+00 -.331E+00 -.652E-04 -.891E-05 -.290E-05
-.938E+01 -.195E+02 -.447E+02 0.108E+02 0.205E+02 0.473E+02 -.140E+01 -.106E+01 -.262E+01 0.235E-04 0.414E-04 0.384E-04
0.234E+02 -.293E+02 0.217E+02 -.260E+02 0.307E+02 -.227E+02 0.264E+01 -.141E+01 0.985E+00 0.764E-05 0.111E-03 0.193E-04
-.311E+02 -.186E+02 0.275E+02 0.334E+02 0.192E+02 -.295E+02 -.234E+01 -.577E+00 0.198E+01 0.770E-05 0.985E-04 -.278E-04
-.204E+02 -.283E+02 -.250E+02 0.212E+02 0.294E+02 0.277E+02 -.815E+00 -.110E+01 -.270E+01 -.249E-04 0.104E-03 0.529E-04
-.618E+02 -.702E+02 0.659E+01 0.682E+02 0.747E+02 -.754E+01 -.656E+01 -.475E+01 0.104E+01 -.534E-03 -.236E-03 0.902E-04
-----------------------------------------------------------------------------------------------
-.292E+02 -.174E+02 -.177E+02 0.142E-13 0.853E-13 0.110E-12 0.292E+02 0.174E+02 0.176E+02 0.262E-03 0.808E-03 0.261E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.58982 2.62786 4.90951 0.047141 0.023010 -0.026339
5.30271 4.91414 3.66613 0.018819 -0.041728 0.001148
3.12929 3.56131 7.00117 0.002932 0.040055 -0.059102
2.60843 6.08604 6.04937 0.185846 0.267155 -0.119397
3.26852 2.39351 5.85239 0.013875 0.027429 0.000965
5.83523 3.48672 4.28239 -0.011188 -0.021613 0.030931
2.45027 5.03457 7.31051 -0.026315 -0.082254 0.074589
5.60054 6.53186 3.57061 0.021335 -0.000277 0.001243
3.43829 1.09189 6.55554 -0.006813 0.040345 -0.030185
2.06560 2.40114 4.96930 0.022176 -0.018412 0.031800
6.42224 2.68245 3.17820 -0.017354 0.001657 0.031313
6.83060 3.77790 5.35701 -0.018118 -0.034529 -0.006771
0.98164 4.87593 7.46801 0.011832 -0.028419 0.022684
3.11811 5.54196 8.54193 -0.007516 0.015076 -0.024276
4.35536 7.20417 3.10973 -0.014459 0.016889 -0.017737
6.71901 6.80578 2.62257 -0.015315 0.006160 -0.013729
5.97940 7.07054 4.91716 -0.037727 -0.017421 0.009397
3.40581 6.63742 5.94904 -0.169151 -0.193121 0.093466
-----------------------------------------------------------------------------------
total drift: 0.022865 -0.018163 -0.005877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4001363952 eV
energy without entropy= -90.4208121536 energy(sigma->0) = -90.40702831
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.219
2 1.235 2.972 0.005 4.212
3 1.238 2.968 0.005 4.211
4 1.244 2.946 0.010 4.200
5 0.670 0.954 0.307 1.931
6 0.669 0.956 0.309 1.934
7 0.675 0.961 0.299 1.935
8 0.687 0.980 0.204 1.871
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.997
User time (sec): 159.121
System time (sec): 0.876
Elapsed time (sec): 160.130
Maximum memory used (kb): 888960.
Average memory used (kb): N/A
Minor page faults: 171851
Major page faults: 0
Voluntary context switches: 3662