./iterations/neb0_image05_iter178_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 04:47:31
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 0.474 0.238 0.487- 6 1.64 5 1.64
2 0.544 0.496 0.490- 6 1.64 8 1.64
3 0.292 0.363 0.645- 5 1.63 7 1.64
4 0.210 0.591 0.519- 18 0.97 7 1.66
5 0.329 0.226 0.564- 10 1.49 9 1.49 3 1.63 1 1.64
6 0.598 0.343 0.464- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.253 0.521 0.664- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.557 0.652 0.439- 15 1.49 16 1.50 17 1.50 2 1.64
9 0.339 0.115 0.664- 5 1.49
10 0.225 0.201 0.460- 5 1.49
11 0.646 0.331 0.324- 6 1.48
12 0.704 0.314 0.563- 6 1.49
13 0.134 0.525 0.754- 7 1.49
14 0.368 0.594 0.723- 7 1.49
15 0.460 0.724 0.526- 8 1.49
16 0.517 0.667 0.295- 8 1.50
17 0.696 0.705 0.455- 8 1.50
18 0.264 0.668 0.495- 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)
0.473829140 0.237992530 0.487181060
0.544282510 0.496233740 0.489644320
0.291757720 0.362532360 0.645152500
0.210063750 0.590545340 0.518869310
0.329201650 0.225968510 0.564284260
0.597595890 0.342993140 0.464129810
0.252522270 0.520630790 0.663762930
0.557094610 0.651825890 0.438547570
0.339127050 0.115388910 0.663847940
0.225479250 0.201021010 0.460250520
0.645756370 0.331112030 0.324211220
0.704137680 0.313539440 0.563391950
0.134421300 0.524899120 0.754462820
0.368239060 0.593924210 0.722646610
0.460092670 0.724031360 0.526029470
0.517164830 0.666958140 0.295220820
0.695813190 0.705280320 0.454918830
0.263507060 0.667641110 0.494506200
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)
0.47382914 0.23799253 0.48718106
0.54428251 0.49623374 0.48964432
0.29175772 0.36253236 0.64515250
0.21006375 0.59054534 0.51886931
0.32920165 0.22596851 0.56428426
0.59759589 0.34299314 0.46412981
0.25252227 0.52063079 0.66376293
0.55709461 0.65182589 0.43854757
0.33912705 0.11538891 0.66384794
0.22547925 0.20102101 0.46025052
0.64575637 0.33111203 0.32421122
0.70413768 0.31353944 0.56339195
0.13442130 0.52489912 0.75446282
0.36823906 0.59392421 0.72264661
0.46009267 0.72403136 0.52602947
0.51716483 0.66695814 0.29522082
0.69581319 0.70528032 0.45491883
0.26350706 0.66764111 0.49450620
position of ions in cartesian coordinates (Angst):
4.73829140 2.37992530 4.87181060
5.44282510 4.96233740 4.89644320
2.91757720 3.62532360 6.45152500
2.10063750 5.90545340 5.18869310
3.29201650 2.25968510 5.64284260
5.97595890 3.42993140 4.64129810
2.52522270 5.20630790 6.63762930
5.57094610 6.51825890 4.38547570
3.39127050 1.15388910 6.63847940
2.25479250 2.01021010 4.60250520
6.45756370 3.31112030 3.24211220
7.04137680 3.13539440 5.63391950
1.34421300 5.24899120 7.54462820
3.68239060 5.93924210 7.22646610
4.60092670 7.24031360 5.26029470
5.17164830 6.66958140 2.95220820
6.95813190 7.05280320 4.54918830
2.63507060 6.67641110 4.94506200
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4060 (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) : 0.3699860E+03 (-0.1430287E+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 = 991.22787445
-Hartree energ DENC = -2784.61067387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502845
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02009067
eigenvalues EBANDS = -269.42095243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.98600392 eV
energy without entropy = 370.00609459 energy(sigma->0) = 369.99270081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3665908E+03 (-0.3539635E+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 = 991.22787445
-Hartree energ DENC = -2784.61067387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502845
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00902243
eigenvalues EBANDS = -636.04084727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.39522218 eV
energy without entropy = 3.38619976 energy(sigma->0) = 3.39221471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9869321E+02 (-0.9836621E+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 = 991.22787445
-Hartree energ DENC = -2784.61067387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502845
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01873807
eigenvalues EBANDS = -734.74376919
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.29798409 eV
energy without entropy = -95.31672216 energy(sigma->0) = -95.30423012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4704213E+01 (-0.4693526E+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 = 991.22787445
-Hartree energ DENC = -2784.61067387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502845
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02556392
eigenvalues EBANDS = -739.45480801
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00219707 eV
energy without entropy = -100.02776098 energy(sigma->0) = -100.01071837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9628218E-01 (-0.9623181E-01)
number of electron 49.9999989 magnetization
augmentation part 2.6667808 magnetization
Broyden mixing:
rms(total) = 0.22211E+01 rms(broyden)= 0.22201E+01
rms(prec ) = 0.27276E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2784.61067387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08502845
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02528932
eigenvalues EBANDS = -739.55081559
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.09847924 eV
energy without entropy = -100.12376857 energy(sigma->0) = -100.10690902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8531415E+01 (-0.3049520E+01)
number of electron 49.9999984 magnetization
augmentation part 2.1101374 magnetization
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11704E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1745
1.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2886.84702264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.78368587
PAW double counting = 3107.67905763 -3046.08093034
entropy T*S EENTRO = 0.02455061
eigenvalues EBANDS = -633.98943110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.56706432 eV
energy without entropy = -91.59161493 energy(sigma->0) = -91.57524785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7955420E+00 (-0.1862925E+00)
number of electron 49.9999985 magnetization
augmentation part 2.0203978 magnetization
Broyden mixing:
rms(total) = 0.48189E+00 rms(broyden)= 0.48182E+00
rms(prec ) = 0.58790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
1.1423 1.3759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2913.41615786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87306889
PAW double counting = 4749.43533574 -4687.95376711
entropy T*S EENTRO = 0.02395361
eigenvalues EBANDS = -608.59698126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77152235 eV
energy without entropy = -90.79547596 energy(sigma->0) = -90.77950689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3734459E+00 (-0.5223228E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0439105 magnetization
Broyden mixing:
rms(total) = 0.17094E+00 rms(broyden)= 0.17093E+00
rms(prec ) = 0.23301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4711
2.2131 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2928.26036604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.06841352
PAW double counting = 5450.62176518 -5389.14245305
entropy T*S EENTRO = 0.02335897
eigenvalues EBANDS = -594.57182065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39807642 eV
energy without entropy = -90.42143539 energy(sigma->0) = -90.40586274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8998863E-01 (-0.1399299E-01)
number of electron 49.9999986 magnetization
augmentation part 2.0471216 magnetization
Broyden mixing:
rms(total) = 0.43293E-01 rms(broyden)= 0.43269E-01
rms(prec ) = 0.87343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
2.3596 1.1097 1.1097 1.4723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2944.63882928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.10309620
PAW double counting = 5772.21490005 -5710.79473939
entropy T*S EENTRO = 0.02382608
eigenvalues EBANDS = -579.07936709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30808779 eV
energy without entropy = -90.33191387 energy(sigma->0) = -90.31602982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.7567750E-02 (-0.4588651E-02)
number of electron 49.9999986 magnetization
augmentation part 2.0362315 magnetization
Broyden mixing:
rms(total) = 0.31988E-01 rms(broyden)= 0.31974E-01
rms(prec ) = 0.55405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5288
2.2437 2.2437 0.9175 1.1195 1.1195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2953.54352091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46138794
PAW double counting = 5803.19217512 -5741.78489377
entropy T*S EENTRO = 0.02401489
eigenvalues EBANDS = -570.51270895
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30052004 eV
energy without entropy = -90.32453493 energy(sigma->0) = -90.30852500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3036534E-02 (-0.6350225E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0379006 magnetization
Broyden mixing:
rms(total) = 0.14988E-01 rms(broyden)= 0.14987E-01
rms(prec ) = 0.34801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.6449 2.0603 1.0484 1.0484 1.2005 1.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2954.75622318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42307693
PAW double counting = 5753.50205813 -5692.06318109
entropy T*S EENTRO = 0.02404772
eigenvalues EBANDS = -569.29636074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30355658 eV
energy without entropy = -90.32760429 energy(sigma->0) = -90.31157248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2825963E-02 (-0.7239610E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0431117 magnetization
Broyden mixing:
rms(total) = 0.12891E-01 rms(broyden)= 0.12879E-01
rms(prec ) = 0.24405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.6727 2.6727 0.9926 1.1425 1.1425 1.0779 1.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2957.16484133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48235772
PAW double counting = 5746.48951010 -5685.03473980
entropy T*S EENTRO = 0.02388401
eigenvalues EBANDS = -566.96557887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30638254 eV
energy without entropy = -90.33026654 energy(sigma->0) = -90.31434387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2657576E-02 (-0.1559831E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0414293 magnetization
Broyden mixing:
rms(total) = 0.73932E-02 rms(broyden)= 0.73917E-02
rms(prec ) = 0.14939E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6853
3.6570 2.5363 2.0810 0.9269 1.0722 1.0722 1.0684 1.0684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2958.54505840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48787367
PAW double counting = 5730.32627734 -5668.87010896
entropy T*S EENTRO = 0.02386053
eigenvalues EBANDS = -565.59490994
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30904011 eV
energy without entropy = -90.33290064 energy(sigma->0) = -90.31699362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.3243540E-02 (-0.1210506E-03)
number of electron 49.9999986 magnetization
augmentation part 2.0401690 magnetization
Broyden mixing:
rms(total) = 0.47218E-02 rms(broyden)= 0.47194E-02
rms(prec ) = 0.83492E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7766
4.6906 2.5915 2.3435 1.1984 1.1302 1.1302 0.9153 0.9948 0.9948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2960.06692752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52224833
PAW double counting = 5742.11346153 -5680.65755672
entropy T*S EENTRO = 0.02383145
eigenvalues EBANDS = -564.11036637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31228365 eV
energy without entropy = -90.33611510 energy(sigma->0) = -90.32022747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3091938E-02 (-0.5033770E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0392190 magnetization
Broyden mixing:
rms(total) = 0.44011E-02 rms(broyden)= 0.43999E-02
rms(prec ) = 0.63134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8270
5.5233 2.7149 2.3394 1.6368 1.0435 1.0435 1.0776 1.0776 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2960.57942162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52928626
PAW double counting = 5744.95440289 -5683.50182456
entropy T*S EENTRO = 0.02379106
eigenvalues EBANDS = -563.60463528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31537559 eV
energy without entropy = -90.33916665 energy(sigma->0) = -90.32330594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1340796E-02 (-0.4013227E-04)
number of electron 49.9999986 magnetization
augmentation part 2.0407507 magnetization
Broyden mixing:
rms(total) = 0.18014E-02 rms(broyden)= 0.17982E-02
rms(prec ) = 0.29875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
6.4501 3.0434 2.5338 1.8860 1.0152 1.0152 1.1020 1.1020 0.9987 0.9987
0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2960.43635293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51231682
PAW double counting = 5739.34371953 -5677.88667886
entropy T*S EENTRO = 0.02376728
eigenvalues EBANDS = -563.73651388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31671639 eV
energy without entropy = -90.34048367 energy(sigma->0) = -90.32463881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.7854462E-03 (-0.8965230E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0409742 magnetization
Broyden mixing:
rms(total) = 0.21232E-02 rms(broyden)= 0.21230E-02
rms(prec ) = 0.27163E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9394
6.8517 3.2336 2.3960 2.3960 1.0434 1.0434 1.2539 1.0757 1.0757 0.8818
1.0107 1.0107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2960.48635264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51174674
PAW double counting = 5740.17773644 -5678.72022802
entropy T*S EENTRO = 0.02377957
eigenvalues EBANDS = -563.68720956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31750183 eV
energy without entropy = -90.34128140 energy(sigma->0) = -90.32542836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3488746E-03 (-0.5960710E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0407832 magnetization
Broyden mixing:
rms(total) = 0.94322E-03 rms(broyden)= 0.94265E-03
rms(prec ) = 0.12333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9694
7.1614 3.8353 2.5735 2.2427 1.7027 1.0403 1.0403 0.9227 0.9227 1.0669
1.0669 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2960.44275851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50924311
PAW double counting = 5740.79145452 -5679.33348367
entropy T*S EENTRO = 0.02378906
eigenvalues EBANDS = -563.72912086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31785071 eV
energy without entropy = -90.34163976 energy(sigma->0) = -90.32578039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.9336592E-04 (-0.1743074E-05)
number of electron 49.9999986 magnetization
augmentation part 2.0405224 magnetization
Broyden mixing:
rms(total) = 0.43441E-03 rms(broyden)= 0.43390E-03
rms(prec ) = 0.59017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9783
7.3829 4.0938 2.7209 2.4170 1.8142 1.0673 1.0673 1.1039 1.1039 1.0533
1.0533 0.9501 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2960.48774521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51223040
PAW double counting = 5742.44748966 -5680.99034196
entropy T*S EENTRO = 0.02378500
eigenvalues EBANDS = -563.68638761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31794407 eV
energy without entropy = -90.34172907 energy(sigma->0) = -90.32587241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 426
total energy-change (2. order) :-0.6203266E-04 (-0.8979159E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0404229 magnetization
Broyden mixing:
rms(total) = 0.35138E-03 rms(broyden)= 0.35125E-03
rms(prec ) = 0.45304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
7.6514 4.5043 2.7197 2.4601 1.9769 1.5279 1.0619 1.0619 1.0224 1.0224
1.0929 1.0929 0.9103 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2960.48357939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51222721
PAW double counting = 5742.14344547 -5680.68648375
entropy T*S EENTRO = 0.02378169
eigenvalues EBANDS = -563.69042297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31800611 eV
energy without entropy = -90.34178779 energy(sigma->0) = -90.32593334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1945411E-04 (-0.3305453E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0404228 magnetization
Broyden mixing:
rms(total) = 0.19196E-03 rms(broyden)= 0.19187E-03
rms(prec ) = 0.24918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0125
7.9161 4.6166 2.7399 2.7399 2.2130 1.7682 1.1028 1.1028 1.0757 1.0757
1.0682 1.0682 0.9090 0.9090 0.9472 0.9472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2960.47250671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51175606
PAW double counting = 5741.81702051 -5680.36010906
entropy T*S EENTRO = 0.02377856
eigenvalues EBANDS = -563.70099057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31802556 eV
energy without entropy = -90.34180412 energy(sigma->0) = -90.32595175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.6693878E-05 (-0.1940297E-06)
number of electron 49.9999986 magnetization
augmentation part 2.0404228 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 991.22787445
-Hartree energ DENC = -2960.46691011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51143790
PAW double counting = 5741.53758340 -5680.08062029
entropy T*S EENTRO = 0.02377806
eigenvalues EBANDS = -563.70632686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31803225 eV
energy without entropy = -90.34181031 energy(sigma->0) = -90.32595827
--------------------------------------------------------------------------------------------------------
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 -79.6942 2 -79.8004 3 -79.6225 4 -79.4994 5 -93.0994
6 -93.1466 7 -92.8889 8 -92.9441 9 -39.6674 10 -39.6352
11 -39.7301 12 -39.6653 13 -39.3636 14 -39.5026 15 -40.0145
16 -39.8529 17 -39.9048 18 -43.8459
E-fermi : -5.7332 XC(G=0): -2.6264 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2408 2.00000
2 -23.9878 2.00000
3 -23.7032 2.00000
4 -23.3626 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.044 -0.025 0.008 0.055 0.032 -0.011
-16.761 20.567 0.056 0.032 -0.011 -0.071 -0.040 0.013
-0.044 0.056 -10.263 0.010 -0.050 12.679 -0.014 0.067
-0.025 0.032 0.010 -10.241 0.049 -0.014 12.650 -0.065
0.008 -0.011 -0.050 0.049 -10.346 0.067 -0.065 12.790
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0.032 -0.040 -0.014 12.650 -0.065 0.019 -15.544 0.088
-0.011 0.013 0.067 -0.065 12.790 -0.090 0.088 -15.732
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.155 0.088 -0.031 0.063 0.036 -0.013
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0.155 0.143 2.293 -0.024 0.102 0.298 -0.015 0.069
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-0.013 -0.006 0.069 -0.067 0.412 0.020 -0.018 0.077
------------------------ 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 478.02267 1122.96389 -609.76076 -35.21608 -108.71994 -456.78840
Hartree 1186.39710 1507.64568 266.42888 -45.22225 -65.70201 -320.80770
E(xc) -204.30170 -203.44066 -204.62061 0.12397 -0.10502 -0.30211
Local -2250.72244 -3173.62022 -253.35338 88.48798 167.93032 766.17216
n-local 16.68784 16.17939 17.13126 0.56567 -1.33043 -0.20712
augment 7.62860 5.97466 8.03308 -0.62191 0.52866 0.45555
Kinetic 756.23596 714.87776 765.43738 -8.01881 7.61915 11.03260
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5189056 -1.8864336 -3.1710895 0.0985883 0.2207195 -0.4450219
in kB -4.0357334 -3.0224011 -5.0806477 0.1579559 0.3536317 -0.7130040
external PRESSURE = -4.0462607 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
-----------------------------------------------------------------------------------------------
-.572E+02 0.189E+03 0.822E+02 0.606E+02 -.207E+03 -.925E+02 -.337E+01 0.180E+02 0.103E+02 0.895E-04 -.488E-03 -.462E-04
-.812E+02 -.703E+02 -.498E+01 0.682E+02 0.693E+02 0.205E+02 0.132E+02 0.903E+00 -.155E+02 0.528E-03 0.199E-03 -.341E-03
0.840E+02 0.674E+02 -.151E+03 -.841E+02 -.711E+02 0.164E+03 0.671E-01 0.366E+01 -.128E+02 -.738E-04 -.279E-03 0.479E-03
0.165E+03 -.937E+02 0.104E+03 -.196E+03 0.758E+02 -.121E+03 0.301E+02 0.177E+02 0.174E+02 -.415E-03 -.179E-03 0.341E-04
0.922E+02 0.159E+03 -.807E+01 -.943E+02 -.161E+03 0.788E+01 0.202E+01 0.219E+01 0.161E+00 0.159E-04 -.415E-04 0.233E-03
-.166E+03 0.599E+02 0.559E+02 0.170E+03 -.604E+02 -.567E+02 -.332E+01 0.429E+00 0.854E+00 0.245E-03 -.611E-03 -.686E-04
0.549E+02 -.786E+02 -.147E+03 -.551E+02 0.818E+02 0.149E+03 0.107E+00 -.303E+01 -.281E+01 -.104E-03 -.806E-05 0.410E-04
-.562E+02 -.148E+03 0.620E+02 0.561E+02 0.150E+03 -.629E+02 0.485E-01 -.240E+01 0.878E+00 0.241E-04 0.691E-03 -.219E-03
0.493E+01 0.414E+02 -.318E+02 -.475E+01 -.437E+02 0.339E+02 -.217E+00 0.233E+01 -.212E+01 0.270E-05 -.504E-04 0.576E-04
0.384E+02 0.236E+02 0.313E+02 -.406E+02 -.242E+02 -.335E+02 0.220E+01 0.498E+00 0.222E+01 0.303E-04 -.133E-04 0.184E-04
-.274E+02 0.111E+02 0.469E+02 0.285E+02 -.115E+02 -.499E+02 -.103E+01 0.260E+00 0.301E+01 0.197E-04 -.209E-04 -.322E-04
-.439E+02 0.153E+02 -.248E+02 0.463E+02 -.159E+02 0.270E+02 -.228E+01 0.630E+00 -.214E+01 0.222E-04 -.785E-06 0.150E-04
0.376E+02 -.847E+01 -.386E+02 -.400E+02 0.854E+01 0.405E+02 0.251E+01 -.101E+00 -.193E+01 -.839E-05 0.546E-05 0.539E-04
-.209E+02 -.295E+02 -.404E+02 0.233E+02 0.310E+02 0.416E+02 -.243E+01 -.153E+01 -.125E+01 -.753E-05 0.535E-04 0.763E-04
0.500E+01 -.390E+02 -.140E+02 -.683E+01 0.407E+02 0.158E+02 0.191E+01 -.145E+01 -.187E+01 0.106E-04 0.906E-04 0.421E-05
0.164E+01 -.179E+02 0.445E+02 -.246E+01 0.182E+02 -.474E+02 0.819E+00 -.322E+00 0.297E+01 0.147E-05 0.531E-04 -.225E-04
-.369E+02 -.250E+02 0.173E+01 0.397E+02 0.261E+02 -.133E+01 -.288E+01 -.112E+01 -.326E+00 -.611E-04 0.315E-06 -.167E-04
-.268E+02 -.868E+02 0.332E+02 0.313E+02 0.935E+02 -.356E+02 -.444E+01 -.666E+01 0.228E+01 -.922E-04 -.124E-03 0.678E-04
-----------------------------------------------------------------------------------------------
-.329E+02 -.300E+02 0.746E+00 -.213E-13 0.568E-13 0.711E-13 0.329E+02 0.300E+02 -.749E+00 0.227E-03 -.723E-03 0.334E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73829 2.37993 4.87181 0.059084 0.033671 -0.034458
5.44283 4.96234 4.89644 0.156077 -0.070456 -0.071785
2.91758 3.62532 6.45153 -0.067020 0.022019 0.061495
2.10064 5.90545 5.18869 -0.051355 -0.183905 0.239191
3.29202 2.25969 5.64284 -0.090164 -0.019716 -0.021261
5.97596 3.42993 4.64130 0.042681 -0.086564 0.042728
2.52522 5.20631 6.63763 -0.161271 0.100371 0.069138
5.57095 6.51826 4.38548 -0.066223 0.139991 -0.035357
3.39127 1.15389 6.63848 -0.028337 0.021364 -0.066222
2.25479 2.01021 4.60251 -0.004367 -0.076347 0.039557
6.45756 3.31112 3.24211 0.028936 -0.074498 -0.067607
7.04138 3.13539 5.63392 0.062061 -0.023375 -0.003926
1.34421 5.24899 7.54463 0.030686 -0.035807 -0.066607
3.68239 5.93924 7.22647 -0.006396 -0.035776 0.006128
4.60093 7.24031 5.26029 0.084431 0.271643 -0.085040
5.17165 6.66958 2.95221 -0.001162 -0.044252 0.038692
6.95813 7.05280 4.54919 -0.082509 -0.023872 0.068322
2.63507 6.67641 4.94506 0.094849 0.085509 -0.112988
-----------------------------------------------------------------------------------
total drift: -0.007280 -0.003967 -0.002978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3180322548 eV
energy without entropy= -90.3418103140 energy(sigma->0) = -90.32595827
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.974 0.005 4.216
2 1.236 2.975 0.005 4.216
3 1.232 2.987 0.004 4.223
4 1.246 2.941 0.011 4.198
5 0.671 0.958 0.312 1.941
6 0.673 0.963 0.309 1.945
7 0.673 0.958 0.298 1.928
8 0.688 0.980 0.206 1.874
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.150
18 0.154 0.006 0.000 0.161
--------------------------------------------------
tot 9.18 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.559
User time (sec): 158.755
System time (sec): 0.804
Elapsed time (sec): 159.709
Maximum memory used (kb): 884176.
Average memory used (kb): N/A
Minor page faults: 169947
Major page faults: 0
Voluntary context switches: 2529