iterations/neb0_image02_iter227_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 07:05:25
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 0.460 0.260 0.491- 6 1.64 5 1.64
2 0.530 0.490 0.368- 6 1.64 8 1.65
3 0.315 0.358 0.698- 5 1.64 7 1.65
4 0.263 0.610 0.604- 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 0.348 0.429- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.247 0.505 0.730- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.558 0.652 0.358- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.342 0.109 0.656- 5 1.49
10 0.208 0.241 0.496- 5 1.49
11 0.643 0.268 0.318- 6 1.49
12 0.683 0.377 0.536- 6 1.49
13 0.100 0.489 0.745- 7 1.48
14 0.313 0.554 0.853- 7 1.49
15 0.433 0.718 0.313- 8 1.49
16 0.669 0.681 0.263- 8 1.49
17 0.595 0.706 0.493- 8 1.50
18 0.340 0.668 0.596- 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)
0.460224210 0.260180380 0.491077810
0.529654900 0.489815340 0.367512330
0.314589340 0.357528840 0.697975540
0.263315430 0.609943170 0.603585480
0.327243530 0.239382890 0.584812880
0.583841400 0.347501230 0.428854370
0.246661420 0.504564710 0.729769040
0.557942090 0.651895880 0.358343010
0.342255180 0.109491070 0.655898710
0.207654510 0.240981590 0.495764180
0.643068460 0.268140420 0.318187010
0.683373900 0.377191610 0.535942800
0.099913540 0.488842730 0.745321520
0.313295530 0.554082760 0.853308110
0.433026400 0.718265800 0.312960930
0.668733500 0.680771350 0.262511380
0.594968210 0.705744420 0.493263690
0.340324650 0.668193860 0.595969230
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)
0.46022421 0.26018038 0.49107781
0.52965490 0.48981534 0.36751233
0.31458934 0.35752884 0.69797554
0.26331543 0.60994317 0.60358548
0.32724353 0.23938289 0.58481288
0.58384140 0.34750123 0.42885437
0.24666142 0.50456471 0.72976904
0.55794209 0.65189588 0.35834301
0.34225518 0.10949107 0.65589871
0.20765451 0.24098159 0.49576418
0.64306846 0.26814042 0.31818701
0.68337390 0.37719161 0.53594280
0.09991354 0.48884273 0.74532152
0.31329553 0.55408276 0.85330811
0.43302640 0.71826580 0.31296093
0.66873350 0.68077135 0.26251138
0.59496821 0.70574442 0.49326369
0.34032465 0.66819386 0.59596923
position of ions in cartesian coordinates (Angst):
4.60224210 2.60180380 4.91077810
5.29654900 4.89815340 3.67512330
3.14589340 3.57528840 6.97975540
2.63315430 6.09943170 6.03585480
3.27243530 2.39382890 5.84812880
5.83841400 3.47501230 4.28854370
2.46661420 5.04564710 7.29769040
5.57942090 6.51895880 3.58343010
3.42255180 1.09491070 6.55898710
2.07654510 2.40981590 4.95764180
6.43068460 2.68140420 3.18187010
6.83373900 3.77191610 5.35942800
0.99913540 4.88842730 7.45321520
3.13295530 5.54082760 8.53308110
4.33026400 7.18265800 3.12960930
6.68733500 6.80771350 2.62511380
5.94968210 7.05744420 4.93263690
3.40324650 6.68193860 5.95969230
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1352
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3664418E+03 (-0.1429622E+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 = 846.59684625
-Hartree energ DENC = -2641.20256216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81582326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00207235
eigenvalues EBANDS = -271.49516808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.44182962 eV
energy without entropy = 366.43975726 energy(sigma->0) = 366.44113883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3651362E+03 (-0.3541392E+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 = 846.59684625
-Hartree energ DENC = -2641.20256216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81582326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00318015
eigenvalues EBANDS = -636.63246351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.30564198 eV
energy without entropy = 1.30246183 energy(sigma->0) = 1.30458193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9693467E+02 (-0.9659922E+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 = 846.59684625
-Hartree energ DENC = -2641.20256216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81582326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02155969
eigenvalues EBANDS = -733.58551720
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62903217 eV
energy without entropy = -95.65059185 energy(sigma->0) = -95.63621873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4608203E+01 (-0.4597099E+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 = 846.59684625
-Hartree energ DENC = -2641.20256216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81582326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02730726
eigenvalues EBANDS = -738.19946742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23723481 eV
energy without entropy = -100.26454207 energy(sigma->0) = -100.24633723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9148949E-01 (-0.9145034E-01)
number of electron 50.0000140 magnetization
augmentation part 2.6721580 magnetization
Broyden mixing:
rms(total) = 0.22214E+01 rms(broyden)= 0.22204E+01
rms(prec ) = 0.27332E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2641.20256216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81582326
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02698281
eigenvalues EBANDS = -738.29063246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32872431 eV
energy without entropy = -100.35570712 energy(sigma->0) = -100.33771858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8654530E+01 (-0.3096865E+01)
number of electron 50.0000117 magnetization
augmentation part 2.1093674 magnetization
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11702E+01
rms(prec ) = 0.13036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
1.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2744.39214011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59302754
PAW double counting = 3103.73725757 -3042.15284836
entropy T*S EENTRO = 0.02324788
eigenvalues EBANDS = -631.71473586
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67419389 eV
energy without entropy = -91.69744178 energy(sigma->0) = -91.68194319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8183318E+00 (-0.1830049E+00)
number of electron 50.0000114 magnetization
augmentation part 2.0214188 magnetization
Broyden mixing:
rms(total) = 0.48418E+00 rms(broyden)= 0.48411E+00
rms(prec ) = 0.59049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
1.1449 1.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2770.64180881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68826351
PAW double counting = 4731.03356399 -4669.55978399
entropy T*S EENTRO = 0.02186017
eigenvalues EBANDS = -606.62995444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85586212 eV
energy without entropy = -90.87772229 energy(sigma->0) = -90.86314884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3807875E+00 (-0.5544797E-01)
number of electron 50.0000116 magnetization
augmentation part 2.0450457 magnetization
Broyden mixing:
rms(total) = 0.16941E+00 rms(broyden)= 0.16940E+00
rms(prec ) = 0.23012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
2.2017 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2785.41569893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91618488
PAW double counting = 5436.50015461 -5375.02650329
entropy T*S EENTRO = 0.02129355
eigenvalues EBANDS = -592.70250291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47507465 eV
energy without entropy = -90.49636820 energy(sigma->0) = -90.48217250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8581015E-01 (-0.1361871E-01)
number of electron 50.0000117 magnetization
augmentation part 2.0484049 magnetization
Broyden mixing:
rms(total) = 0.42783E-01 rms(broyden)= 0.42760E-01
rms(prec ) = 0.84790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5341
2.3964 1.1057 1.1057 1.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2801.43716067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95524365
PAW double counting = 5748.23562431 -5686.81803069
entropy T*S EENTRO = 0.02095277
eigenvalues EBANDS = -577.57789134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38926450 eV
energy without entropy = -90.41021728 energy(sigma->0) = -90.39624876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4962348E-02 (-0.4869445E-02)
number of electron 50.0000116 magnetization
augmentation part 2.0375487 magnetization
Broyden mixing:
rms(total) = 0.32804E-01 rms(broyden)= 0.32789E-01
rms(prec ) = 0.54638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.2667 2.2667 0.9273 1.1290 1.1290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2810.23817240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33097798
PAW double counting = 5786.84911354 -5725.44654924
entropy T*S EENTRO = 0.02060781
eigenvalues EBANDS = -569.13227729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38430216 eV
energy without entropy = -90.40490996 energy(sigma->0) = -90.39117142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3798037E-02 (-0.8077206E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0410083 magnetization
Broyden mixing:
rms(total) = 0.11765E-01 rms(broyden)= 0.11763E-01
rms(prec ) = 0.30827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5481
2.6654 2.0401 1.0395 1.1359 1.2040 1.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2810.77831906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25378566
PAW double counting = 5728.41712314 -5666.97842570
entropy T*S EENTRO = 0.02052128
eigenvalues EBANDS = -568.55478295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38810019 eV
energy without entropy = -90.40862147 energy(sigma->0) = -90.39494062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2906374E-02 (-0.6275274E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0443044 magnetization
Broyden mixing:
rms(total) = 0.13200E-01 rms(broyden)= 0.13193E-01
rms(prec ) = 0.23533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5141
2.6329 2.6329 0.9691 1.1420 1.1420 1.0400 1.0400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2813.28458377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33359221
PAW double counting = 5731.57526565 -5670.12659427
entropy T*S EENTRO = 0.02025152
eigenvalues EBANDS = -566.14093535
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39100657 eV
energy without entropy = -90.41125809 energy(sigma->0) = -90.39775707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2626413E-02 (-0.1832969E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0423470 magnetization
Broyden mixing:
rms(total) = 0.81390E-02 rms(broyden)= 0.81370E-02
rms(prec ) = 0.15082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6474
3.3576 2.5164 2.0843 0.9325 1.0835 1.0835 1.0609 1.0609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2814.27968060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32981250
PAW double counting = 5715.73371747 -5654.28260008
entropy T*S EENTRO = 0.02022536
eigenvalues EBANDS = -565.14710508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39363298 eV
energy without entropy = -90.41385834 energy(sigma->0) = -90.40037476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3200959E-02 (-0.1320770E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0410829 magnetization
Broyden mixing:
rms(total) = 0.68877E-02 rms(broyden)= 0.68855E-02
rms(prec ) = 0.10099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7046
4.2990 2.4418 2.4418 1.1603 1.1603 1.0686 0.8939 0.9380 0.9380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2815.79706320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37166951
PAW double counting = 5726.93367000 -5665.48244408
entropy T*S EENTRO = 0.02010428
eigenvalues EBANDS = -563.67476789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39683394 eV
energy without entropy = -90.41693822 energy(sigma->0) = -90.40353536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1775129E-02 (-0.3149673E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0403614 magnetization
Broyden mixing:
rms(total) = 0.50177E-02 rms(broyden)= 0.50169E-02
rms(prec ) = 0.72509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7910
5.1976 2.6725 2.3897 1.4759 1.0612 1.0612 1.0832 1.0832 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2816.25773301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38217093
PAW double counting = 5728.22283209 -5666.77355707
entropy T*S EENTRO = 0.02004054
eigenvalues EBANDS = -563.22435999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39860907 eV
energy without entropy = -90.41864961 energy(sigma->0) = -90.40528925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1488404E-02 (-0.1014606E-03)
number of electron 50.0000116 magnetization
augmentation part 2.0426593 magnetization
Broyden mixing:
rms(total) = 0.41207E-02 rms(broyden)= 0.41154E-02
rms(prec ) = 0.55810E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8354
5.8836 2.7879 2.5813 1.7629 1.0261 1.0261 1.1319 1.1319 0.9901 0.9901
0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2816.10878004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36228655
PAW double counting = 5721.28881913 -5659.83495912
entropy T*S EENTRO = 0.02004498
eigenvalues EBANDS = -563.35950641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40009747 eV
energy without entropy = -90.42014245 energy(sigma->0) = -90.40677913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.6035690E-03 (-0.1514395E-04)
number of electron 50.0000116 magnetization
augmentation part 2.0422896 magnetization
Broyden mixing:
rms(total) = 0.25542E-02 rms(broyden)= 0.25539E-02
rms(prec ) = 0.32054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8087
6.1180 2.8723 2.2876 2.1271 1.0448 1.0448 1.1597 1.1597 1.0155 1.0155
0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2816.19732340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36438463
PAW double counting = 5723.84459294 -5662.39237190
entropy T*S EENTRO = 0.02006879
eigenvalues EBANDS = -563.27204955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40070104 eV
energy without entropy = -90.42076983 energy(sigma->0) = -90.40739064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2825331E-03 (-0.6876891E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0421655 magnetization
Broyden mixing:
rms(total) = 0.10862E-02 rms(broyden)= 0.10855E-02
rms(prec ) = 0.15166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
7.0611 3.5591 2.5813 2.2307 1.5225 1.0638 1.0638 1.1483 1.1483 1.0406
1.0406 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2816.14211681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36056004
PAW double counting = 5724.31661438 -5662.86394423
entropy T*S EENTRO = 0.02004390
eigenvalues EBANDS = -563.32413831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40098357 eV
energy without entropy = -90.42102747 energy(sigma->0) = -90.40766487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.1967764E-03 (-0.4644401E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0417153 magnetization
Broyden mixing:
rms(total) = 0.65373E-03 rms(broyden)= 0.65252E-03
rms(prec ) = 0.85911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9079
7.2480 3.9295 2.5977 2.2133 1.5384 1.0649 1.0649 1.0917 1.0917 1.1165
1.1165 0.9577 0.9015 0.7787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2816.19201662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36357866
PAW double counting = 5727.10795023 -5665.65609254
entropy T*S EENTRO = 0.02003669
eigenvalues EBANDS = -563.27663422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40118035 eV
energy without entropy = -90.42121704 energy(sigma->0) = -90.40785925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3110429E-04 (-0.4408014E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0417280 magnetization
Broyden mixing:
rms(total) = 0.56354E-03 rms(broyden)= 0.56347E-03
rms(prec ) = 0.72333E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9426
7.4761 4.0477 2.4599 2.4599 1.9064 1.0840 1.0840 1.1896 1.1896 1.3589
1.1497 1.1497 0.8881 0.8475 0.8475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2816.18246377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36301981
PAW double counting = 5726.48600686 -5665.03403775
entropy T*S EENTRO = 0.02004949
eigenvalues EBANDS = -563.28578354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40121145 eV
energy without entropy = -90.42126095 energy(sigma->0) = -90.40789462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.5635127E-04 (-0.1186915E-05)
number of electron 50.0000116 magnetization
augmentation part 2.0417815 magnetization
Broyden mixing:
rms(total) = 0.35766E-03 rms(broyden)= 0.35744E-03
rms(prec ) = 0.45581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9618
7.7281 4.4318 2.7715 2.7715 2.0937 1.5692 1.0754 1.0754 1.0376 1.0376
1.1126 1.1126 0.9138 0.9138 0.9088 0.8358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2816.16588964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36255703
PAW double counting = 5725.25938275 -5663.80725090
entropy T*S EENTRO = 0.02006169
eigenvalues EBANDS = -563.30212618
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40126781 eV
energy without entropy = -90.42132950 energy(sigma->0) = -90.40795504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.6756991E-05 (-0.3910423E-06)
number of electron 50.0000116 magnetization
augmentation part 2.0417815 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.59684625
-Hartree energ DENC = -2816.16184419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36237860
PAW double counting = 5725.27299116 -5663.82074736
entropy T*S EENTRO = 0.02004888
eigenvalues EBANDS = -563.30609910
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40127456 eV
energy without entropy = -90.42132344 energy(sigma->0) = -90.40795752
--------------------------------------------------------------------------------------------------------
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 -79.7015 2 -79.6945 3 -79.6133 4 -79.6540 5 -93.0972
6 -93.1139 7 -92.9697 8 -92.8437 9 -39.6590 10 -39.6136
11 -39.6337 12 -39.6399 13 -39.5675 14 -39.6325 15 -39.8106
16 -39.7975 17 -39.8399 18 -44.0153
E-fermi : -5.7995 XC(G=0): -2.6714 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2036 2.00000
2 -24.0095 2.00000
3 -23.6691 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.574 0.042 0.019 -0.005 -0.053 -0.024 0.006
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -21.23241 874.50316 -6.67598 6.22063 -163.62008 -602.42723
Hartree 728.67780 1316.33918 771.15629 -31.26787 -95.17302 -429.37075
E(xc) -204.18900 -203.51154 -204.34895 0.19481 -0.17840 -0.32198
Local -1286.32335 -2745.35936 -1356.89214 38.09309 250.74354 1017.75891
n-local 16.74876 16.62615 16.18567 0.22547 -0.30403 -0.27976
augment 7.18349 6.49748 8.06882 -0.78768 0.39940 0.52977
Kinetic 748.57372 724.39003 761.84606 -12.79902 8.25956 14.09486
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0279285 -2.9818472 -3.1271815 -0.1205587 0.1269619 -0.0161845
in kB -4.8512784 -4.7774480 -5.0102993 -0.1931565 0.2034154 -0.0259305
external PRESSURE = -4.8796752 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
-----------------------------------------------------------------------------------------------
-.399E+02 0.160E+03 0.517E+02 0.414E+02 -.173E+03 -.579E+02 -.150E+01 0.135E+02 0.619E+01 0.185E-03 0.594E-04 0.560E-03
-.123E+02 -.413E+02 0.126E+03 -.404E+01 0.371E+02 -.136E+03 0.163E+02 0.428E+01 0.105E+02 0.112E-02 0.484E-03 0.458E-03
0.168E+02 0.693E+02 -.163E+03 -.619E+01 -.741E+02 0.179E+03 -.106E+02 0.493E+01 -.163E+02 0.208E-03 -.678E-03 0.433E-03
0.105E+03 -.144E+03 0.522E+02 -.135E+03 0.141E+03 -.738E+02 0.299E+02 0.342E+01 0.216E+02 -.708E-03 0.699E-03 -.303E-03
0.949E+02 0.145E+03 -.134E+01 -.976E+02 -.147E+03 0.107E+01 0.274E+01 0.230E+01 0.204E+00 -.976E-03 -.435E-04 0.130E-02
-.156E+03 0.624E+02 0.312E+02 0.160E+03 -.631E+02 -.313E+02 -.395E+01 0.642E+00 0.995E-01 0.131E-02 -.129E-03 0.778E-04
0.863E+02 -.488E+02 -.140E+03 -.881E+02 0.505E+02 0.143E+03 0.175E+01 -.174E+01 -.243E+01 0.111E-03 0.131E-03 -.565E-03
-.483E+02 -.142E+03 0.461E+02 0.486E+02 0.145E+03 -.463E+02 -.317E+00 -.320E+01 0.195E+00 0.723E-04 0.928E-03 0.604E-04
0.353E+01 0.453E+02 -.224E+02 -.322E+01 -.480E+02 0.239E+02 -.322E+00 0.277E+01 -.152E+01 -.777E-04 -.923E-04 0.111E-03
0.440E+02 0.167E+02 0.265E+02 -.465E+02 -.167E+02 -.284E+02 0.252E+01 -.368E-01 0.189E+01 -.998E-04 -.463E-04 0.105E-03
-.296E+02 0.283E+02 0.353E+02 0.309E+02 -.301E+02 -.377E+02 -.127E+01 0.171E+01 0.239E+01 0.810E-04 -.773E-04 -.236E-04
-.441E+02 -.204E+00 -.270E+02 0.461E+02 0.784E+00 0.293E+02 -.209E+01 -.614E+00 -.225E+01 0.723E-04 -.183E-04 0.545E-04
0.488E+02 -.569E+00 -.180E+02 -.519E+02 0.212E+00 0.184E+02 0.317E+01 0.318E+00 -.328E+00 -.728E-04 0.432E-06 -.277E-05
-.933E+01 -.192E+02 -.449E+02 0.107E+02 0.203E+02 0.476E+02 -.141E+01 -.103E+01 -.264E+01 0.175E-04 0.519E-04 0.418E-04
0.236E+02 -.293E+02 0.219E+02 -.263E+02 0.307E+02 -.230E+02 0.266E+01 -.140E+01 0.974E+00 0.433E-04 0.665E-04 0.376E-04
-.308E+02 -.189E+02 0.277E+02 0.331E+02 0.195E+02 -.297E+02 -.230E+01 -.607E+00 0.200E+01 -.237E-04 0.758E-04 -.864E-05
-.206E+02 -.284E+02 -.250E+02 0.213E+02 0.295E+02 0.277E+02 -.791E+00 -.110E+01 -.271E+01 -.452E-04 0.557E-04 0.156E-04
-.604E+02 -.734E+02 0.447E+01 0.670E+02 0.785E+02 -.526E+01 -.652E+01 -.514E+01 0.863E+00 -.536E-03 -.280E-03 0.650E-04
-----------------------------------------------------------------------------------------------
-.280E+02 -.190E+02 -.187E+02 0.426E-13 -.426E-13 -.906E-13 0.280E+02 0.189E+02 0.187E+02 0.680E-03 0.119E-02 0.242E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60224 2.60180 4.91078 0.032661 0.012474 -0.013378
5.29655 4.89815 3.67512 0.011381 0.024537 -0.018241
3.14589 3.57529 6.97976 -0.013502 0.070774 0.015016
2.63315 6.09943 6.03585 -0.072848 0.050685 -0.010646
3.27244 2.39383 5.84813 0.023392 -0.011137 -0.065970
5.83841 3.47501 4.28854 0.021912 -0.030228 0.007654
2.46661 5.04565 7.29769 0.005420 -0.029465 -0.021419
5.57942 6.51896 3.58343 0.017462 -0.017119 -0.004991
3.42255 1.09491 6.55899 -0.007170 0.032038 -0.013212
2.07655 2.40982 4.95764 0.001229 -0.021669 0.025367
6.43068 2.68140 3.18187 0.001774 -0.024769 0.009303
6.83374 3.77192 5.35943 -0.004208 -0.033384 0.022228
0.99914 4.88843 7.45322 -0.012878 -0.039029 0.021026
3.13296 5.54083 8.53308 0.002228 0.044327 -0.011005
4.33026 7.18266 3.12961 -0.059338 0.031847 -0.034769
6.68734 6.80771 2.62511 -0.013528 -0.003904 0.023683
5.94968 7.05744 4.93264 -0.009721 -0.019244 -0.001893
3.40325 6.68194 5.95969 0.075735 -0.036735 0.071247
-----------------------------------------------------------------------------------
total drift: -0.001167 -0.008592 -0.002940
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4012745628 eV
energy without entropy= -90.4213234441 energy(sigma->0) = -90.40795752
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.970 0.005 4.213
4 1.243 2.949 0.010 4.203
5 0.671 0.957 0.308 1.935
6 0.670 0.959 0.310 1.939
7 0.675 0.960 0.298 1.933
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 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 160.036
User time (sec): 159.144
System time (sec): 0.892
Elapsed time (sec): 160.137
Maximum memory used (kb): 890208.
Average memory used (kb): N/A
Minor page faults: 180174
Major page faults: 0
Voluntary context switches: 3653