iterations/neb0_image08_iter160_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 03:57:06
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 0.471 0.229 0.493- 5 1.64 6 1.64
2 0.586 0.459 0.410- 6 1.64 8 1.65
3 0.317 0.348 0.680- 7 1.64 5 1.65
4 0.378 0.571 0.539- 8 1.63 7 1.65
5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.611 0.301 0.450- 11 1.49 12 1.50 1 1.64 2 1.64
7 0.301 0.512 0.673- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.511 0.600 0.451- 16 1.49 17 1.49 4 1.63 2 1.65
9 0.329 0.096 0.658- 5 1.48
10 0.218 0.223 0.479- 5 1.49
11 0.663 0.230 0.330- 6 1.49
12 0.708 0.292 0.564- 6 1.50
13 0.157 0.549 0.660- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.319 0.890 0.463- 18 0.75
16 0.465 0.670 0.327- 8 1.49
17 0.607 0.683 0.530- 8 1.49
18 0.274 0.831 0.452- 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)
0.470686110 0.228555310 0.493179830
0.586408120 0.459047300 0.409895020
0.316585300 0.348315080 0.680127940
0.377693890 0.570781320 0.539254580
0.330010580 0.220085240 0.576777940
0.611401380 0.301444070 0.449704750
0.301145770 0.511766450 0.673490640
0.510930550 0.600245660 0.450906030
0.329297760 0.095764920 0.657749410
0.218326020 0.223186290 0.478631640
0.662876720 0.230340720 0.329675740
0.707582360 0.292256940 0.563852690
0.157165020 0.548638250 0.659684390
0.364334300 0.568334110 0.796470610
0.318769670 0.890255170 0.462761810
0.465344720 0.669708960 0.327131700
0.607394280 0.682698980 0.529564900
0.274133710 0.831093110 0.452198180
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)
0.47068611 0.22855531 0.49317983
0.58640812 0.45904730 0.40989502
0.31658530 0.34831508 0.68012794
0.37769389 0.57078132 0.53925458
0.33001058 0.22008524 0.57677794
0.61140138 0.30144407 0.44970475
0.30114577 0.51176645 0.67349064
0.51093055 0.60024566 0.45090603
0.32929776 0.09576492 0.65774941
0.21832602 0.22318629 0.47863164
0.66287672 0.23034072 0.32967574
0.70758236 0.29225694 0.56385269
0.15716502 0.54863825 0.65968439
0.36433430 0.56833411 0.79647061
0.31876967 0.89025517 0.46276181
0.46534472 0.66970896 0.32713170
0.60739428 0.68269898 0.52956490
0.27413371 0.83109311 0.45219818
position of ions in cartesian coordinates (Angst):
4.70686110 2.28555310 4.93179830
5.86408120 4.59047300 4.09895020
3.16585300 3.48315080 6.80127940
3.77693890 5.70781320 5.39254580
3.30010580 2.20085240 5.76777940
6.11401380 3.01444070 4.49704750
3.01145770 5.11766450 6.73490640
5.10930550 6.00245660 4.50906030
3.29297760 0.95764920 6.57749410
2.18326020 2.23186290 4.78631640
6.62876720 2.30340720 3.29675740
7.07582360 2.92256940 5.63852690
1.57165020 5.48638250 6.59684390
3.64334300 5.68334110 7.96470610
3.18769670 8.90255170 4.62761810
4.65344720 6.69708960 3.27131700
6.07394280 6.82698980 5.29564900
2.74133710 8.31093110 4.52198180
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4057 (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) : 0.3738478E+03 (-0.1427788E+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 = 1072.67025637
-Hartree energ DENC = -2864.47440358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04457247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00632217
eigenvalues EBANDS = -267.12373347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.84783195 eV
energy without entropy = 373.84150978 energy(sigma->0) = 373.84572456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3701974E+03 (-0.3580829E+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 = 1072.67025637
-Hartree energ DENC = -2864.47440358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04457247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146162
eigenvalues EBANDS = -637.31629320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.65041167 eV
energy without entropy = 3.64895005 energy(sigma->0) = 3.64992447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003019E+03 (-0.9999525E+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 = 1072.67025637
-Hartree energ DENC = -2864.47440358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04457247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01457140
eigenvalues EBANDS = -737.63131343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.65149878 eV
energy without entropy = -96.66607018 energy(sigma->0) = -96.65635591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4567919E+01 (-0.4554416E+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 = 1072.67025637
-Hartree energ DENC = -2864.47440358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04457247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773276
eigenvalues EBANDS = -742.20239428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21941827 eV
energy without entropy = -101.23715103 energy(sigma->0) = -101.22532919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9020366E-01 (-0.9014647E-01)
number of electron 50.0000190 magnetization
augmentation part 2.7034183 magnetization
Broyden mixing:
rms(total) = 0.22683E+01 rms(broyden)= 0.22674E+01
rms(prec ) = 0.27719E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -2864.47440358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04457247
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01739930
eigenvalues EBANDS = -742.29226447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30962192 eV
energy without entropy = -101.32702122 energy(sigma->0) = -101.31542169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8676744E+01 (-0.3104471E+01)
number of electron 50.0000163 magnetization
augmentation part 2.1342295 magnetization
Broyden mixing:
rms(total) = 0.11860E+01 rms(broyden)= 0.11857E+01
rms(prec ) = 0.13183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
1.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -2966.54072339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.88007503
PAW double counting = 3152.56597276 -3090.95751717
entropy T*S EENTRO = 0.01966635
eigenvalues EBANDS = -636.90575916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63287802 eV
energy without entropy = -92.65254437 energy(sigma->0) = -92.63943347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8593216E+00 (-0.1737182E+00)
number of electron 50.0000161 magnetization
augmentation part 2.0480685 magnetization
Broyden mixing:
rms(total) = 0.47869E+00 rms(broyden)= 0.47862E+00
rms(prec ) = 0.58224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
1.1170 1.4345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -2992.96771130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05608583
PAW double counting = 4858.60053191 -4797.11670529
entropy T*S EENTRO = 0.01676267
eigenvalues EBANDS = -611.66792777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77355638 eV
energy without entropy = -91.79031906 energy(sigma->0) = -91.77914394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3739949E+00 (-0.5372826E-01)
number of electron 50.0000162 magnetization
augmentation part 2.0669964 magnetization
Broyden mixing:
rms(total) = 0.16265E+00 rms(broyden)= 0.16264E+00
rms(prec ) = 0.22146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4729
2.1973 1.1107 1.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3008.50843786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35202037
PAW double counting = 5619.49983593 -5558.02735645
entropy T*S EENTRO = 0.01450888
eigenvalues EBANDS = -597.03553995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39956150 eV
energy without entropy = -91.41407039 energy(sigma->0) = -91.40439780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8122834E-01 (-0.1321952E-01)
number of electron 50.0000161 magnetization
augmentation part 2.0691047 magnetization
Broyden mixing:
rms(total) = 0.42110E-01 rms(broyden)= 0.42089E-01
rms(prec ) = 0.84483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5828
2.4384 1.0960 1.0960 1.7007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3024.22962813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35680117
PAW double counting = 5921.94088247 -5860.52139097
entropy T*S EENTRO = 0.01422871
eigenvalues EBANDS = -582.18463398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31833317 eV
energy without entropy = -91.33256187 energy(sigma->0) = -91.32307607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8048243E-02 (-0.4419341E-02)
number of electron 50.0000161 magnetization
augmentation part 2.0586961 magnetization
Broyden mixing:
rms(total) = 0.29743E-01 rms(broyden)= 0.29731E-01
rms(prec ) = 0.52151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
2.4795 2.4795 0.9531 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3034.06208347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74254490
PAW double counting = 5932.32212341 -5870.91747999
entropy T*S EENTRO = 0.01461011
eigenvalues EBANDS = -572.71540745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31028492 eV
energy without entropy = -91.32489503 energy(sigma->0) = -91.31515496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4459766E-02 (-0.1211998E-02)
number of electron 50.0000161 magnetization
augmentation part 2.0653731 magnetization
Broyden mixing:
rms(total) = 0.13289E-01 rms(broyden)= 0.13282E-01
rms(prec ) = 0.28883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6519
2.8019 1.9094 1.9094 0.9568 1.1669 1.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3035.22328167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65361612
PAW double counting = 5854.87581501 -5793.42558200
entropy T*S EENTRO = 0.01455671
eigenvalues EBANDS = -571.51527641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31474469 eV
energy without entropy = -91.32930139 energy(sigma->0) = -91.31959692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.3010284E-02 (-0.2731038E-03)
number of electron 50.0000161 magnetization
augmentation part 2.0658866 magnetization
Broyden mixing:
rms(total) = 0.10531E-01 rms(broyden)= 0.10530E-01
rms(prec ) = 0.18940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7524
3.4705 2.5279 2.0113 1.1480 1.1480 0.9806 0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3038.09090173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74916213
PAW double counting = 5871.40032065 -5809.94708960
entropy T*S EENTRO = 0.01446248
eigenvalues EBANDS = -568.74911646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31775497 eV
energy without entropy = -91.33221746 energy(sigma->0) = -91.32257580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3376574E-02 (-0.1229873E-03)
number of electron 50.0000161 magnetization
augmentation part 2.0641741 magnetization
Broyden mixing:
rms(total) = 0.45600E-02 rms(broyden)= 0.45580E-02
rms(prec ) = 0.91713E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8000
4.0781 2.4940 2.1755 0.9438 1.1714 1.1714 1.1829 1.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3039.64723632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76167520
PAW double counting = 5869.46292605 -5808.00930705
entropy T*S EENTRO = 0.01451636
eigenvalues EBANDS = -567.20911334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32113155 eV
energy without entropy = -91.33564791 energy(sigma->0) = -91.32597033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3130982E-02 (-0.6791078E-04)
number of electron 50.0000161 magnetization
augmentation part 2.0634672 magnetization
Broyden mixing:
rms(total) = 0.33426E-02 rms(broyden)= 0.33402E-02
rms(prec ) = 0.57419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9005
5.3981 2.6768 2.2928 1.4396 0.9264 1.1121 1.1121 1.0735 1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3040.30223244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77057327
PAW double counting = 5876.29323362 -5814.84144827
entropy T*S EENTRO = 0.01461397
eigenvalues EBANDS = -566.56441024
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32426253 eV
energy without entropy = -91.33887650 energy(sigma->0) = -91.32913385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1511178E-02 (-0.1820309E-04)
number of electron 50.0000161 magnetization
augmentation part 2.0628074 magnetization
Broyden mixing:
rms(total) = 0.36768E-02 rms(broyden)= 0.36763E-02
rms(prec ) = 0.51101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9285
5.9097 2.7199 2.3662 1.8958 0.9580 0.9580 1.1082 1.1082 1.1307 1.1307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3040.53752604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77528183
PAW double counting = 5878.58658147 -5817.13650107
entropy T*S EENTRO = 0.01458503
eigenvalues EBANDS = -566.33360248
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32577371 eV
energy without entropy = -91.34035873 energy(sigma->0) = -91.33063538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1332616E-02 (-0.3179736E-04)
number of electron 50.0000161 magnetization
augmentation part 2.0640129 magnetization
Broyden mixing:
rms(total) = 0.14305E-02 rms(broyden)= 0.14280E-02
rms(prec ) = 0.22566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0061
6.8416 3.1980 2.5330 1.9849 1.2720 1.1577 1.1577 0.9494 0.9494 1.0116
1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3040.40544752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76173611
PAW double counting = 5872.26262511 -5810.80975431
entropy T*S EENTRO = 0.01454178
eigenvalues EBANDS = -566.45621506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32710632 eV
energy without entropy = -91.34164810 energy(sigma->0) = -91.33195358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4596960E-03 (-0.4432689E-05)
number of electron 50.0000161 magnetization
augmentation part 2.0641203 magnetization
Broyden mixing:
rms(total) = 0.14249E-02 rms(broyden)= 0.14247E-02
rms(prec ) = 0.18486E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0165
7.0109 3.4160 2.5905 2.3139 1.5856 1.0862 1.0862 1.1072 1.1072 0.9242
0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3040.39723804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76079921
PAW double counting = 5872.40871444 -5810.95595624
entropy T*S EENTRO = 0.01456135
eigenvalues EBANDS = -566.46385431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32756602 eV
energy without entropy = -91.34212737 energy(sigma->0) = -91.33241980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2623349E-03 (-0.5569865E-05)
number of electron 50.0000161 magnetization
augmentation part 2.0640177 magnetization
Broyden mixing:
rms(total) = 0.11017E-02 rms(broyden)= 0.11011E-02
rms(prec ) = 0.13683E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0157
7.2473 3.9301 2.4666 2.4666 1.7835 1.0176 1.0176 1.1542 1.1542 0.9365
0.9365 1.0468 1.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3040.36950341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75933758
PAW double counting = 5872.42477917 -5810.97203387
entropy T*S EENTRO = 0.01458564
eigenvalues EBANDS = -566.49040102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32782835 eV
energy without entropy = -91.34241399 energy(sigma->0) = -91.33269023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.5171708E-04 (-0.1183760E-05)
number of electron 50.0000161 magnetization
augmentation part 2.0637878 magnetization
Broyden mixing:
rms(total) = 0.42379E-03 rms(broyden)= 0.42349E-03
rms(prec ) = 0.56343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9995
7.5196 4.2661 2.6864 2.3498 1.8589 1.0242 1.0242 1.1715 1.1715 1.0737
1.0737 0.9510 0.9115 0.9115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3040.39429851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76115745
PAW double counting = 5873.54810638 -5812.09594533
entropy T*S EENTRO = 0.01457458
eigenvalues EBANDS = -566.46688221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32788007 eV
energy without entropy = -91.34245465 energy(sigma->0) = -91.33273826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.2614678E-04 (-0.6065080E-06)
number of electron 50.0000161 magnetization
augmentation part 2.0637382 magnetization
Broyden mixing:
rms(total) = 0.17875E-03 rms(broyden)= 0.17837E-03
rms(prec ) = 0.27195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0284
7.8404 4.5677 2.7030 2.5288 1.8469 1.6962 1.0156 1.0156 1.1581 1.1581
1.0994 1.0994 0.9168 0.9168 0.8632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3040.39643220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76141239
PAW double counting = 5873.64486236 -5812.19273576
entropy T*S EENTRO = 0.01457034
eigenvalues EBANDS = -566.46499090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32790622 eV
energy without entropy = -91.34247656 energy(sigma->0) = -91.33276300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 431
total energy-change (2. order) :-0.2753327E-04 (-0.4020304E-06)
number of electron 50.0000161 magnetization
augmentation part 2.0637629 magnetization
Broyden mixing:
rms(total) = 0.17195E-03 rms(broyden)= 0.17184E-03
rms(prec ) = 0.22934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0277
7.9597 4.8108 2.8949 2.6341 2.1715 1.8042 1.0366 1.0366 1.1385 1.1385
1.0301 1.0301 0.9272 0.9272 0.9514 0.9514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3040.38616095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76096984
PAW double counting = 5873.57463580 -5812.12247339
entropy T*S EENTRO = 0.01456636
eigenvalues EBANDS = -566.47487898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32793375 eV
energy without entropy = -91.34250011 energy(sigma->0) = -91.33278920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5871392E-05 (-0.9845094E-07)
number of electron 50.0000161 magnetization
augmentation part 2.0637629 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.67025637
-Hartree energ DENC = -3040.38799830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76106917
PAW double counting = 5873.72046190 -5812.26832185
entropy T*S EENTRO = 0.01456997
eigenvalues EBANDS = -566.47312808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32793962 eV
energy without entropy = -91.34250960 energy(sigma->0) = -91.33279628
--------------------------------------------------------------------------------------------------------
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 -79.6892 2 -79.6598 3 -79.7278 4 -79.7644 5 -93.1614
6 -93.1398 7 -93.2256 8 -93.1264 9 -39.7456 10 -39.6748
11 -39.6406 12 -39.6162 13 -39.7172 14 -39.7412 15 -40.4585
16 -39.6282 17 -39.6263 18 -40.4641
E-fermi : -5.7065 XC(G=0): -2.6038 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3210 2.00000
2 -23.7933 2.00000
3 -23.7693 2.00000
4 -23.2268 2.00000
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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
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-16.765 20.571 0.039 0.026 -0.001 -0.049 -0.032 0.001
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-0.020 0.026 0.012 -10.247 0.062 -0.016 12.657 -0.082
0.001 -0.001 -0.039 0.062 -10.354 0.052 -0.082 12.800
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.053 -0.084 0.427 0.015 -0.024 0.082
------------------------ 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 215.70933 1169.38764 -312.42877 -20.46272 -48.34718 -728.38209
Hartree 890.47192 1633.60356 516.31231 -26.13538 -34.83989 -473.89530
E(xc) -204.42214 -203.94139 -204.77861 0.10499 -0.00826 -0.60920
Local -1681.96991 -3361.92910 -794.65202 51.15466 82.66426 1178.73852
n-local 14.66542 14.22066 14.75532 -0.69900 -0.15963 0.99554
augment 7.58693 7.02385 8.01906 -0.03930 0.04989 0.74529
Kinetic 747.39495 730.81561 761.82612 -3.74953 0.71766 21.79821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0304441 -3.2861153 -3.4135399 0.1737174 0.0768476 -0.6090176
in kB -4.8553088 -5.2649394 -5.4690963 0.2783261 0.1231234 -0.9757542
external PRESSURE = -5.1964482 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
-----------------------------------------------------------------------------------------------
-.304E+02 0.177E+03 0.638E+02 0.307E+02 -.189E+03 -.720E+02 -.253E+00 0.125E+02 0.825E+01 0.965E-04 -.127E-03 0.561E-04
-.154E+03 -.516E+02 0.147E+03 0.163E+03 0.552E+02 -.162E+03 -.942E+01 -.350E+01 0.158E+02 0.322E-03 0.196E-03 -.513E-03
0.904E+02 0.651E+02 -.196E+03 -.897E+02 -.726E+02 0.217E+03 -.770E+00 0.735E+01 -.210E+02 -.162E-03 0.989E-06 0.507E-03
0.910E+02 -.145E+03 0.190E+02 -.104E+03 0.151E+03 -.269E+02 0.123E+02 -.568E+01 0.849E+01 0.114E-04 0.210E-03 0.936E-04
0.115E+03 0.142E+03 -.845E+01 -.117E+03 -.145E+03 0.780E+01 0.251E+01 0.237E+01 0.658E+00 -.408E-03 0.822E-04 0.451E-03
-.164E+03 0.871E+02 0.358E+02 0.167E+03 -.888E+02 -.358E+02 -.315E+01 0.166E+01 0.186E-02 0.337E-03 0.562E-03 -.254E-03
0.102E+03 -.982E+02 -.132E+03 -.103E+03 0.997E+02 0.134E+03 0.170E+01 -.127E+01 -.238E+01 0.180E-04 -.192E-03 0.198E-03
-.694E+02 -.158E+03 0.664E+02 0.700E+02 0.161E+03 -.667E+02 -.198E+00 -.325E+01 -.219E-01 0.229E-03 -.243E-03 -.174E-03
0.990E+01 0.424E+02 -.274E+02 -.991E+01 -.450E+02 0.292E+02 0.162E-01 0.270E+01 -.176E+01 -.365E-04 -.553E-04 0.554E-04
0.445E+02 0.146E+02 0.291E+02 -.469E+02 -.145E+02 -.312E+02 0.238E+01 -.602E-01 0.211E+01 -.543E-04 -.478E-05 0.156E-04
-.284E+02 0.270E+02 0.392E+02 0.295E+02 -.285E+02 -.418E+02 -.110E+01 0.154E+01 0.258E+01 0.379E-04 -.462E-05 -.659E-04
-.436E+02 0.118E+02 -.293E+02 0.456E+02 -.120E+02 0.316E+02 -.201E+01 0.208E+00 -.238E+01 0.512E-04 0.296E-04 0.341E-04
0.498E+02 -.186E+02 -.906E+01 -.528E+02 0.194E+02 0.881E+01 0.305E+01 -.780E+00 0.306E+00 -.677E-05 -.794E-05 0.507E-04
-.803E+01 -.242E+02 -.481E+02 0.929E+01 0.253E+02 0.506E+02 -.134E+01 -.119E+01 -.260E+01 0.113E-04 0.165E-04 0.471E-04
-.265E+01 -.187E+02 0.394E+01 0.571E+01 0.228E+02 -.322E+01 -.302E+01 -.401E+01 -.711E+00 0.748E-05 -.384E-04 0.143E-04
0.583E+01 -.304E+02 0.441E+02 -.670E+01 0.318E+02 -.467E+02 0.999E+00 -.149E+01 0.263E+01 0.315E-04 0.283E-04 -.451E-04
-.361E+02 -.361E+02 -.172E+02 0.381E+02 0.378E+02 0.188E+02 -.203E+01 -.173E+01 -.165E+01 -.134E-04 0.992E-05 -.551E-05
0.256E+02 0.448E+01 0.108E+02 -.287E+02 -.855E+01 -.115E+02 0.304E+01 0.403E+01 0.721E+00 0.657E-04 0.400E-04 0.261E-04
-----------------------------------------------------------------------------------------------
-.269E+01 -.940E+01 -.910E+01 0.355E-13 -.941E-13 0.533E-14 0.272E+01 0.940E+01 0.910E+01 0.538E-03 0.503E-03 0.491E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70686 2.28555 4.93180 0.063860 -0.047524 -0.017743
5.86408 4.59047 4.09895 -0.075121 0.108881 0.046416
3.16585 3.48315 6.80128 -0.014838 -0.121211 -0.034466
3.77694 5.70781 5.39255 -0.504776 -0.180841 0.540603
3.30011 2.20085 5.76778 0.061457 0.131491 0.010470
6.11401 3.01444 4.49705 -0.034451 -0.053693 -0.010977
3.01146 5.11766 6.73491 0.093042 0.222630 -0.202154
5.10931 6.00246 4.50906 0.433038 -0.037506 -0.294229
3.29298 0.95765 6.57749 0.004340 0.005324 0.037554
2.18326 2.23186 4.78632 -0.047424 -0.014082 -0.009657
6.62877 2.30341 3.29676 -0.007104 0.062657 0.016409
7.07582 2.92257 5.63853 -0.059805 0.059898 -0.058920
1.57165 5.48638 6.59684 0.099785 -0.023126 0.057512
3.64334 5.68334 7.96471 -0.080673 -0.045994 -0.087623
3.18770 8.90255 4.62762 0.033451 0.090861 0.009010
4.65345 6.69709 3.27132 0.135368 -0.103451 0.036256
6.07394 6.82699 5.29565 -0.043048 -0.005903 -0.028030
2.74134 8.31093 4.52198 -0.057099 -0.048412 -0.010431
-----------------------------------------------------------------------------------
total drift: 0.033660 0.005313 0.006545
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3279396220 eV
energy without entropy= -91.3425095963 energy(sigma->0) = -91.33279628
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.219
2 1.235 2.970 0.005 4.210
3 1.239 2.966 0.005 4.210
4 1.234 2.981 0.005 4.220
5 0.672 0.955 0.305 1.933
6 0.670 0.951 0.305 1.926
7 0.672 0.949 0.300 1.922
8 0.672 0.956 0.310 1.938
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.152
14 0.151 0.001 0.000 0.152
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.11
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.640
User time (sec): 157.764
System time (sec): 0.876
Elapsed time (sec): 158.811
Maximum memory used (kb): 890184.
Average memory used (kb): N/A
Minor page faults: 174053
Major page faults: 0
Voluntary context switches: 3785