./iterations/neb0_image08_iter55_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 2024.09.29 23:02:22
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 0.472 0.215 0.487- 5 1.65 6 1.65
2 0.556 0.458 0.401- 6 1.64 8 1.64
3 0.332 0.355 0.674- 7 1.65 5 1.65
4 0.366 0.588 0.544- 7 1.64 8 1.65
5 0.334 0.221 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.674- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.333 0.103 0.669- 5 1.49
10 0.216 0.224 0.486- 5 1.50
11 0.662 0.242 0.324- 6 1.48
12 0.697 0.319 0.557- 6 1.49
13 0.150 0.537 0.666- 7 1.49
14 0.354 0.574 0.800- 7 1.49
15 0.333 0.835 0.415- 18 0.75
16 0.477 0.682 0.331- 8 1.48
17 0.605 0.671 0.540- 8 1.49
18 0.320 0.819 0.487- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.471625690 0.214816200 0.487312560
0.555816500 0.458416190 0.401341420
0.332221850 0.355384740 0.674049940
0.365793590 0.588129260 0.543614560
0.334041950 0.220905180 0.577865430
0.601569870 0.306609630 0.443538500
0.297652820 0.516322250 0.674178850
0.502948850 0.604859020 0.453902130
0.332876260 0.103192310 0.668559640
0.216148420 0.223839650 0.485657990
0.662346420 0.242082550 0.324458260
0.697491530 0.319297440 0.557409300
0.150108750 0.537401500 0.666494110
0.353922790 0.574032060 0.799655210
0.333115120 0.834910900 0.415207650
0.477076860 0.682209910 0.330733060
0.605291640 0.670997910 0.539587700
0.320037220 0.819111260 0.487491690
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)
0.47162569 0.21481620 0.48731256
0.55581650 0.45841619 0.40134142
0.33222185 0.35538474 0.67404994
0.36579359 0.58812926 0.54361456
0.33404195 0.22090518 0.57786543
0.60156987 0.30660963 0.44353850
0.29765282 0.51632225 0.67417885
0.50294885 0.60485902 0.45390213
0.33287626 0.10319231 0.66855964
0.21614842 0.22383965 0.48565799
0.66234642 0.24208255 0.32445826
0.69749153 0.31929744 0.55740930
0.15010875 0.53740150 0.66649411
0.35392279 0.57403206 0.79965521
0.33311512 0.83491090 0.41520765
0.47707686 0.68220991 0.33073306
0.60529164 0.67099791 0.53958770
0.32003722 0.81911126 0.48749169
position of ions in cartesian coordinates (Angst):
4.71625690 2.14816200 4.87312560
5.55816500 4.58416190 4.01341420
3.32221850 3.55384740 6.74049940
3.65793590 5.88129260 5.43614560
3.34041950 2.20905180 5.77865430
6.01569870 3.06609630 4.43538500
2.97652820 5.16322250 6.74178850
5.02948850 6.04859020 4.53902130
3.32876260 1.03192310 6.68559640
2.16148420 2.23839650 4.85657990
6.62346420 2.42082550 3.24458260
6.97491530 3.19297440 5.57409300
1.50108750 5.37401500 6.66494110
3.53922790 5.74032060 7.99655210
3.33115120 8.34910900 4.15207650
4.77076860 6.82209910 3.30733060
6.05291640 6.70997910 5.39587700
3.20037220 8.19111260 4.87491690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3756196E+03 (-0.1427683E+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 = 1096.24938366
-Hartree energ DENC = -2887.91136982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18833725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00596061
eigenvalues EBANDS = -265.63748845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.61964124 eV
energy without entropy = 375.61368062 energy(sigma->0) = 375.61765437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3718515E+03 (-0.3582081E+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 = 1096.24938366
-Hartree energ DENC = -2887.91136982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18833725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00541417
eigenvalues EBANDS = -637.48841179
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76817146 eV
energy without entropy = 3.76275729 energy(sigma->0) = 3.76636674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1004675E+03 (-0.1001357E+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 = 1096.24938366
-Hartree energ DENC = -2887.91136982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18833725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01554963
eigenvalues EBANDS = -737.96607351
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69935479 eV
energy without entropy = -96.71490443 energy(sigma->0) = -96.70453801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4350918E+01 (-0.4340878E+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 = 1096.24938366
-Hartree energ DENC = -2887.91136982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18833725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02094089
eigenvalues EBANDS = -742.32238322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.05027326 eV
energy without entropy = -101.07121414 energy(sigma->0) = -101.05725355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8515541E-01 (-0.8512065E-01)
number of electron 49.9999890 magnetization
augmentation part 2.6943877 magnetization
Broyden mixing:
rms(total) = 0.22623E+01 rms(broyden)= 0.22615E+01
rms(prec ) = 0.27645E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -2887.91136982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18833725
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02050059
eigenvalues EBANDS = -742.40709834
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13542867 eV
energy without entropy = -101.15592926 energy(sigma->0) = -101.14226220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8589568E+01 (-0.3081636E+01)
number of electron 49.9999906 magnetization
augmentation part 2.1251679 magnetization
Broyden mixing:
rms(total) = 0.11854E+01 rms(broyden)= 0.11851E+01
rms(prec ) = 0.13177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1885
1.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -2989.46078894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97297412
PAW double counting = 3148.37031067 -3086.74883756
entropy T*S EENTRO = 0.01850195
eigenvalues EBANDS = -637.58255576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.54586066 eV
energy without entropy = -92.56436261 energy(sigma->0) = -92.55202798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8590170E+00 (-0.1671447E+00)
number of electron 49.9999908 magnetization
augmentation part 2.0399832 magnetization
Broyden mixing:
rms(total) = 0.48038E+00 rms(broyden)= 0.48031E+00
rms(prec ) = 0.58496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.1114 1.4424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3015.72332879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11941401
PAW double counting = 4849.00167143 -4787.49868572
entropy T*S EENTRO = 0.01625260
eigenvalues EBANDS = -612.48670203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68684365 eV
energy without entropy = -91.70309624 energy(sigma->0) = -91.69226118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3783098E+00 (-0.5586935E-01)
number of electron 49.9999907 magnetization
augmentation part 2.0594431 magnetization
Broyden mixing:
rms(total) = 0.16224E+00 rms(broyden)= 0.16223E+00
rms(prec ) = 0.22210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.1884 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3031.51511161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41790454
PAW double counting = 5614.87161867 -5553.37732948
entropy T*S EENTRO = 0.01483940
eigenvalues EBANDS = -597.60499019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30853382 eV
energy without entropy = -91.32337322 energy(sigma->0) = -91.31348029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8335215E-01 (-0.1277643E-01)
number of electron 49.9999907 magnetization
augmentation part 2.0612900 magnetization
Broyden mixing:
rms(total) = 0.42530E-01 rms(broyden)= 0.42507E-01
rms(prec ) = 0.86545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5940
2.4743 1.0944 1.0944 1.7127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3047.36623258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41266555
PAW double counting = 5912.44288185 -5851.00198471
entropy T*S EENTRO = 0.01475595
eigenvalues EBANDS = -582.61180258
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22518167 eV
energy without entropy = -91.23993762 energy(sigma->0) = -91.23010032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9501323E-02 (-0.4749248E-02)
number of electron 49.9999907 magnetization
augmentation part 2.0505015 magnetization
Broyden mixing:
rms(total) = 0.30960E-01 rms(broyden)= 0.30947E-01
rms(prec ) = 0.53867E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
2.5069 2.5069 0.9474 1.1554 1.1554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3057.71813525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81955715
PAW double counting = 5927.81322915 -5866.38753435
entropy T*S EENTRO = 0.01502158
eigenvalues EBANDS = -572.64235348
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21568034 eV
energy without entropy = -91.23070192 energy(sigma->0) = -91.22068754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4938948E-02 (-0.1466807E-02)
number of electron 49.9999907 magnetization
augmentation part 2.0585513 magnetization
Broyden mixing:
rms(total) = 0.16431E-01 rms(broyden)= 0.16422E-01
rms(prec ) = 0.30971E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6907
2.8524 2.0335 2.0335 0.9382 1.1432 1.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3058.81103890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70487787
PAW double counting = 5833.75878757 -5772.28299053
entropy T*S EENTRO = 0.01495463
eigenvalues EBANDS = -571.48974478
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22061929 eV
energy without entropy = -91.23557392 energy(sigma->0) = -91.22560417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2892142E-02 (-0.3305995E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0591987 magnetization
Broyden mixing:
rms(total) = 0.13219E-01 rms(broyden)= 0.13218E-01
rms(prec ) = 0.20870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8034
3.7020 2.6212 1.9607 0.9651 1.0721 1.1513 1.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3061.85003846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80848101
PAW double counting = 5857.75857605 -5796.27974478
entropy T*S EENTRO = 0.01490737
eigenvalues EBANDS = -568.56022749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22351143 eV
energy without entropy = -91.23841880 energy(sigma->0) = -91.22848056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.3945141E-02 (-0.2349398E-03)
number of electron 49.9999907 magnetization
augmentation part 2.0552031 magnetization
Broyden mixing:
rms(total) = 0.50582E-02 rms(broyden)= 0.50516E-02
rms(prec ) = 0.91529E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8472
4.4475 2.5766 2.1479 1.3680 1.1443 1.1443 0.9744 0.9744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3063.52866118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83230197
PAW double counting = 5863.14173443 -5801.66752892
entropy T*S EENTRO = 0.01495422
eigenvalues EBANDS = -566.90479195
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22745657 eV
energy without entropy = -91.24241080 energy(sigma->0) = -91.23244132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2877664E-02 (-0.4816157E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0550920 magnetization
Broyden mixing:
rms(total) = 0.40979E-02 rms(broyden)= 0.40969E-02
rms(prec ) = 0.62149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
5.7718 2.7187 2.4572 1.6533 0.9150 1.0801 1.0801 1.0908 1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3064.11009760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84125887
PAW double counting = 5869.19283193 -5807.71892967
entropy T*S EENTRO = 0.01496925
eigenvalues EBANDS = -566.33490188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23033424 eV
energy without entropy = -91.24530349 energy(sigma->0) = -91.23532399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2218505E-02 (-0.1960890E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0549947 magnetization
Broyden mixing:
rms(total) = 0.34052E-02 rms(broyden)= 0.34051E-02
rms(prec ) = 0.45871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0273
6.4411 2.8243 2.4539 2.0434 1.1725 1.1725 0.9580 0.9840 1.1116 1.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3064.34327937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84407427
PAW double counting = 5869.49619561 -5808.02391059
entropy T*S EENTRO = 0.01496042
eigenvalues EBANDS = -566.10512794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23255274 eV
energy without entropy = -91.24751317 energy(sigma->0) = -91.23753955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1066721E-02 (-0.3825589E-04)
number of electron 49.9999907 magnetization
augmentation part 2.0566504 magnetization
Broyden mixing:
rms(total) = 0.26160E-02 rms(broyden)= 0.26138E-02
rms(prec ) = 0.33526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0178
6.8402 3.1611 2.5529 1.9907 1.1611 1.1611 0.9296 0.9296 1.1672 1.1508
1.1508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3064.07673940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82482718
PAW double counting = 5859.82333895 -5798.34730584
entropy T*S EENTRO = 0.01493808
eigenvalues EBANDS = -566.35721329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23361946 eV
energy without entropy = -91.24855755 energy(sigma->0) = -91.23859883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2550467E-03 (-0.5927578E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0562519 magnetization
Broyden mixing:
rms(total) = 0.12481E-02 rms(broyden)= 0.12477E-02
rms(prec ) = 0.16192E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0843
7.2906 3.8122 2.6729 2.2210 1.7863 1.2069 1.2069 1.1177 1.1177 0.9185
0.9185 0.7418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3064.14116004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82861110
PAW double counting = 5862.80311896 -5801.32842669
entropy T*S EENTRO = 0.01495546
eigenvalues EBANDS = -566.29550815
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23387451 eV
energy without entropy = -91.24882997 energy(sigma->0) = -91.23885966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 559
total energy-change (2. order) :-0.2398234E-03 (-0.5086547E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0559668 magnetization
Broyden mixing:
rms(total) = 0.88735E-03 rms(broyden)= 0.88690E-03
rms(prec ) = 0.11237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0113
7.3664 4.0854 2.6322 2.4032 1.8353 1.1398 1.1398 1.0523 1.0523 0.9082
0.9082 0.8117 0.8117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3064.11981940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82812917
PAW double counting = 5863.38267657 -5801.90811808
entropy T*S EENTRO = 0.01495668
eigenvalues EBANDS = -566.31647413
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23411434 eV
energy without entropy = -91.24907101 energy(sigma->0) = -91.23909990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3358643E-04 (-0.5557713E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0559364 magnetization
Broyden mixing:
rms(total) = 0.43795E-03 rms(broyden)= 0.43778E-03
rms(prec ) = 0.55810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9987
7.5477 4.1575 2.6309 2.4281 1.8360 1.1140 1.1140 1.1291 1.1291 1.0530
1.0530 0.9302 0.9296 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3064.10419164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82741275
PAW double counting = 5863.18038698 -5801.70576194
entropy T*S EENTRO = 0.01494982
eigenvalues EBANDS = -566.33147874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23414792 eV
energy without entropy = -91.24909774 energy(sigma->0) = -91.23913119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3629169E-04 (-0.1429207E-05)
number of electron 49.9999907 magnetization
augmentation part 2.0559739 magnetization
Broyden mixing:
rms(total) = 0.54219E-03 rms(broyden)= 0.54177E-03
rms(prec ) = 0.68985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0150
7.7677 4.5895 2.6541 2.6541 1.8303 1.8303 0.9462 0.9462 1.0965 1.0965
1.0825 1.0825 0.9271 0.9271 0.7937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3064.09789592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82717091
PAW double counting = 5863.29310820 -5801.81844631
entropy T*S EENTRO = 0.01494633
eigenvalues EBANDS = -566.33760228
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23418421 eV
energy without entropy = -91.24913054 energy(sigma->0) = -91.23916632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2026416E-04 (-0.3065289E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0559593 magnetization
Broyden mixing:
rms(total) = 0.38648E-03 rms(broyden)= 0.38646E-03
rms(prec ) = 0.49016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0033
7.9195 4.8004 2.8255 2.5169 2.0526 2.0526 0.9835 0.9835 1.1355 1.1355
1.0633 1.0633 0.9386 0.9386 0.8214 0.8214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3064.10492080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82758796
PAW double counting = 5863.92211452 -5802.44762487
entropy T*S EENTRO = 0.01494895
eigenvalues EBANDS = -566.33084509
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23420448 eV
energy without entropy = -91.24915342 energy(sigma->0) = -91.23918746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.5733928E-05 (-0.2894953E-06)
number of electron 49.9999907 magnetization
augmentation part 2.0559593 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1096.24938366
-Hartree energ DENC = -3064.11289097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82806737
PAW double counting = 5864.24994997 -5802.77558807
entropy T*S EENTRO = 0.01495091
eigenvalues EBANDS = -566.32323429
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23421021 eV
energy without entropy = -91.24916112 energy(sigma->0) = -91.23919385
--------------------------------------------------------------------------------------------------------
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 -79.6781 2 -79.6945 3 -79.7158 4 -79.7518 5 -93.1736
6 -93.1286 7 -93.1666 8 -93.1462 9 -39.6906 10 -39.6797
11 -39.6918 12 -39.6328 13 -39.6900 14 -39.6782 15 -40.3537
16 -39.7132 17 -39.6805 18 -40.3780
E-fermi : -5.7429 XC(G=0): -2.5833 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3251 2.00000
2 -23.8032 2.00000
3 -23.7762 2.00000
4 -23.2392 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.758 20.563 0.058 0.029 -0.005 -0.074 -0.036 0.006
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-0.023 0.029 0.011 -10.252 0.061 -0.014 12.664 -0.082
0.004 -0.005 -0.037 0.061 -10.341 0.049 -0.082 12.784
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0.028 -0.036 -0.014 12.664 -0.082 0.019 -15.564 0.110
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total augmentation occupancy for first ion, spin component: 1
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-0.006 -0.003 0.051 -0.084 0.406 0.014 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 59.24938 1263.06309 -226.06523 -79.13401 -46.06871 -719.23945
Hartree 775.07643 1712.17773 576.84713 -58.98703 -35.38323 -467.98539
E(xc) -204.60620 -203.99029 -204.67268 -0.09468 -0.04803 -0.60571
Local -1415.37177 -3536.29823 -934.72220 136.94700 79.61157 1163.83757
n-local 15.03772 14.52713 15.24338 0.21739 0.27981 0.27730
augment 7.61092 6.95895 7.78876 0.01966 -0.01391 0.78449
Kinetic 752.24560 734.08474 754.59897 0.42742 0.94391 22.93684
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2248583 -1.9438175 -3.4488234 -0.6042613 -0.6785892 0.0056390
in kB -5.1667948 -3.1143404 -5.5256266 -0.9681338 -1.0872203 0.0090346
external PRESSURE = -4.6022540 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
-----------------------------------------------------------------------------------------------
-.356E+02 0.194E+03 0.661E+02 0.372E+02 -.213E+03 -.754E+02 -.156E+01 0.189E+02 0.933E+01 -.394E-05 -.878E-04 0.116E-03
-.116E+03 -.420E+02 0.169E+03 0.117E+03 0.433E+02 -.188E+03 -.135E+01 -.131E+01 0.192E+02 0.137E-03 0.965E-04 -.361E-03
0.643E+02 0.625E+02 -.192E+03 -.579E+02 -.682E+02 0.210E+03 -.644E+01 0.561E+01 -.186E+02 0.465E-04 -.147E-03 0.476E-03
0.978E+02 -.153E+03 0.135E+02 -.111E+03 0.164E+03 -.219E+02 0.132E+02 -.107E+02 0.816E+01 0.153E-03 0.112E-03 0.133E-03
0.118E+03 0.139E+03 -.168E+02 -.121E+03 -.141E+03 0.169E+02 0.251E+01 0.230E+01 -.483E-01 0.195E-03 0.363E-03 0.296E-03
-.170E+03 0.757E+02 0.383E+02 0.173E+03 -.762E+02 -.383E+02 -.341E+01 0.398E+00 0.313E-02 -.299E-03 0.228E-03 -.750E-04
0.111E+03 -.839E+02 -.137E+03 -.112E+03 0.853E+02 0.139E+03 0.148E+01 -.152E+01 -.203E+01 0.151E-03 -.522E-03 0.120E-03
-.803E+02 -.151E+03 0.558E+02 0.826E+02 0.154E+03 -.568E+02 -.219E+01 -.293E+01 0.978E+00 0.107E-03 -.318E-03 -.139E-03
0.103E+02 0.410E+02 -.304E+02 -.103E+02 -.435E+02 0.323E+02 0.134E-01 0.253E+01 -.197E+01 -.175E-04 -.933E-05 0.341E-04
0.460E+02 0.149E+02 0.261E+02 -.484E+02 -.148E+02 -.280E+02 0.245E+01 -.524E-01 0.193E+01 -.121E-04 0.360E-05 0.325E-04
-.315E+02 0.244E+02 0.390E+02 0.328E+02 -.258E+02 -.416E+02 -.131E+01 0.140E+01 0.259E+01 0.138E-04 -.115E-04 -.489E-04
-.458E+02 0.606E+01 -.291E+02 0.478E+02 -.589E+01 0.314E+02 -.201E+01 -.284E+00 -.237E+01 0.155E-04 0.200E-04 0.261E-04
0.514E+02 -.136E+02 -.109E+02 -.544E+02 0.141E+02 0.107E+02 0.312E+01 -.449E+00 0.155E+00 -.323E-04 -.444E-04 0.747E-04
-.564E+01 -.236E+02 -.489E+02 0.683E+01 0.248E+02 0.515E+02 -.119E+01 -.122E+01 -.267E+01 0.393E-05 -.156E-04 0.602E-04
0.778E+01 -.190E+02 0.310E+02 -.699E+01 0.202E+02 -.358E+02 -.852E+00 -.105E+01 0.487E+01 0.396E-04 0.381E-04 0.330E-04
-.748E+00 -.318E+02 0.438E+02 0.109E+00 0.336E+02 -.465E+02 0.540E+00 -.169E+01 0.274E+01 0.435E-04 0.255E-04 -.415E-04
-.400E+02 -.322E+02 -.198E+02 0.422E+02 0.336E+02 0.216E+02 -.216E+01 -.142E+01 -.181E+01 0.342E-05 0.648E-05 -.929E-05
0.166E+02 -.163E+02 -.136E+02 -.176E+02 0.154E+02 0.184E+02 0.918E+00 0.110E+01 -.487E+01 0.440E-04 0.552E-04 -.478E-05
-----------------------------------------------------------------------------------------------
-.176E+01 -.957E+01 -.155E+02 -.711E-14 0.941E-13 -.107E-12 0.177E+01 0.957E+01 0.155E+02 0.591E-03 -.207E-03 0.723E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71626 2.14816 4.87313 0.027322 0.145497 0.065516
5.55816 4.58416 4.01341 -0.017669 0.023261 0.018155
3.32222 3.55385 6.74050 -0.036947 -0.116037 -0.077125
3.65794 5.88129 5.43615 0.081320 -0.004336 -0.168893
3.34042 2.20905 5.77865 0.020208 0.053366 0.067411
6.01570 3.06610 4.43539 -0.006790 -0.097117 0.049283
2.97653 5.16322 6.74179 -0.086938 -0.059037 0.155344
5.02949 6.04859 4.53902 0.084730 -0.096254 -0.009041
3.32876 1.03192 6.68560 -0.023582 -0.006184 -0.050681
2.16148 2.23840 4.85658 0.102511 -0.019882 0.071843
6.62346 2.42083 3.24458 0.006187 -0.001604 0.028476
6.97492 3.19297 5.57409 -0.039771 -0.119824 -0.014927
1.50109 5.37402 6.66494 0.087166 -0.016994 -0.038797
3.53923 5.74032 7.99655 -0.003449 -0.042102 -0.061982
3.33115 8.34911 4.15208 -0.069375 0.180161 0.041018
4.77077 6.82210 3.30733 -0.099749 0.041523 -0.019823
6.05292 6.70998 5.39588 0.059397 -0.033644 -0.002267
3.20037 8.19111 4.87492 -0.084571 0.169209 -0.053510
-----------------------------------------------------------------------------------
total drift: 0.017091 0.000723 0.006056
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2342102112 eV
energy without entropy= -91.2491611236 energy(sigma->0) = -91.23919385
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.966 0.005 4.209
2 1.237 2.975 0.005 4.216
3 1.237 2.967 0.005 4.210
4 1.236 2.977 0.005 4.217
5 0.672 0.949 0.298 1.920
6 0.672 0.955 0.304 1.931
7 0.673 0.957 0.307 1.936
8 0.674 0.957 0.305 1.935
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.17 15.71 1.23 26.11
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.456
User time (sec): 157.712
System time (sec): 0.744
Elapsed time (sec): 158.606
Maximum memory used (kb): 888832.
Average memory used (kb): N/A
Minor page faults: 132022
Major page faults: 0
Voluntary context switches: 2956