iterations/neb0_image05_iter163_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:05:34
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 0.475 0.234 0.487- 6 1.63 5 1.64
2 0.537 0.495 0.480- 6 1.65 8 1.65
3 0.301 0.362 0.652- 5 1.63 7 1.65
4 0.231 0.587 0.515- 18 0.97 7 1.67
5 0.331 0.227 0.565- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.595 0.341 0.461- 12 1.49 11 1.50 1 1.63 2 1.65
7 0.258 0.520 0.665- 13 1.48 14 1.48 3 1.65 4 1.67
8 0.549 0.653 0.435- 16 1.46 15 1.49 17 1.52 2 1.65
9 0.337 0.116 0.662- 5 1.48
10 0.225 0.204 0.463- 5 1.49
11 0.648 0.320 0.322- 6 1.50
12 0.701 0.315 0.562- 6 1.49
13 0.134 0.528 0.745- 7 1.48
14 0.367 0.589 0.737- 7 1.48
15 0.451 0.735 0.513- 8 1.49
16 0.517 0.663 0.292- 8 1.46
17 0.686 0.706 0.472- 8 1.52
18 0.267 0.677 0.503- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474870520 0.233540410 0.486655740
0.537192430 0.494541050 0.479565930
0.300727880 0.361677520 0.651593480
0.231408810 0.587291960 0.514878410
0.330991670 0.227163520 0.565299220
0.595062960 0.341338520 0.460861760
0.257938260 0.520174170 0.665233270
0.548585760 0.653160600 0.434975300
0.337176000 0.116015950 0.662390250
0.225133160 0.203902130 0.462751980
0.648459880 0.320123330 0.322350880
0.700927220 0.315027950 0.561756860
0.133660210 0.528325780 0.744967760
0.367414710 0.589144380 0.737361100
0.450792790 0.735022000 0.512812570
0.516778030 0.663479600 0.292387770
0.685680920 0.705908550 0.472414050
0.267284800 0.676680510 0.502801800
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)
0.47487052 0.23354041 0.48665574
0.53719243 0.49454105 0.47956593
0.30072788 0.36167752 0.65159348
0.23140881 0.58729196 0.51487841
0.33099167 0.22716352 0.56529922
0.59506296 0.34133852 0.46086176
0.25793826 0.52017417 0.66523327
0.54858576 0.65316060 0.43497530
0.33717600 0.11601595 0.66239025
0.22513316 0.20390213 0.46275198
0.64845988 0.32012333 0.32235088
0.70092722 0.31502795 0.56175686
0.13366021 0.52832578 0.74496776
0.36741471 0.58914438 0.73736110
0.45079279 0.73502200 0.51281257
0.51677803 0.66347960 0.29238777
0.68568092 0.70590855 0.47241405
0.26728480 0.67668051 0.50280180
position of ions in cartesian coordinates (Angst):
4.74870520 2.33540410 4.86655740
5.37192430 4.94541050 4.79565930
3.00727880 3.61677520 6.51593480
2.31408810 5.87291960 5.14878410
3.30991670 2.27163520 5.65299220
5.95062960 3.41338520 4.60861760
2.57938260 5.20174170 6.65233270
5.48585760 6.53160600 4.34975300
3.37176000 1.16015950 6.62390250
2.25133160 2.03902130 4.62751980
6.48459880 3.20123330 3.22350880
7.00927220 3.15027950 5.61756860
1.33660210 5.28325780 7.44967760
3.67414710 5.89144380 7.37361100
4.50792790 7.35022000 5.12812570
5.16778030 6.63479600 2.92387770
6.85680920 7.05908550 4.72414050
2.67284800 6.76680510 5.02801800
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 4067 (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 : 632
total energy-change (2. order) : 0.3678536E+03 (-0.1432899E+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 = 1019.20414272
-Hartree energ DENC = -2812.69607220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11931279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00550602
eigenvalues EBANDS = -271.49307803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.85361727 eV
energy without entropy = 367.85912329 energy(sigma->0) = 367.85545261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3660661E+03 (-0.3528844E+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 = 1019.20414272
-Hartree energ DENC = -2812.69607220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11931279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00446405
eigenvalues EBANDS = -637.56918362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.78748175 eV
energy without entropy = 1.78301769 energy(sigma->0) = 1.78599373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.9704590E+02 (-0.9671063E+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 = 1019.20414272
-Hartree energ DENC = -2812.69607220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11931279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454240
eigenvalues EBANDS = -734.62515987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.25841616 eV
energy without entropy = -95.27295856 energy(sigma->0) = -95.26326363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4650956E+01 (-0.4640630E+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 = 1019.20414272
-Hartree energ DENC = -2812.69607220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11931279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01892883
eigenvalues EBANDS = -739.28050223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90937209 eV
energy without entropy = -99.92830092 energy(sigma->0) = -99.91568170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9368571E-01 (-0.9364334E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6636760 magnetization
Broyden mixing:
rms(total) = 0.22175E+01 rms(broyden)= 0.22164E+01
rms(prec ) = 0.27235E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2812.69607220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11931279
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01864022
eigenvalues EBANDS = -739.37389933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.00305780 eV
energy without entropy = -100.02169802 energy(sigma->0) = -100.00927120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8488798E+01 (-0.3023013E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1071250 magnetization
Broyden mixing:
rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01
rms(prec ) = 0.13017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1764
1.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2914.50735361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.79996951
PAW double counting = 3102.75486589 -3041.15150356
entropy T*S EENTRO = 0.02476257
eigenvalues EBANDS = -634.27429414
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51425943 eV
energy without entropy = -91.53902200 energy(sigma->0) = -91.52251362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8078646E+00 (-0.1831169E+00)
number of electron 49.9999977 magnetization
augmentation part 2.0188940 magnetization
Broyden mixing:
rms(total) = 0.48092E+00 rms(broyden)= 0.48085E+00
rms(prec ) = 0.58783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1400 1.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2940.97749948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.88951681
PAW double counting = 4738.75787282 -4677.27056929
entropy T*S EENTRO = 0.02353904
eigenvalues EBANDS = -608.96854869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70639487 eV
energy without entropy = -90.72993391 energy(sigma->0) = -90.71424122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3786490E+00 (-0.5425469E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0427959 magnetization
Broyden mixing:
rms(total) = 0.16826E+00 rms(broyden)= 0.16825E+00
rms(prec ) = 0.23099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2058 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2956.08019320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.10068279
PAW double counting = 5444.32000814 -5382.83734687
entropy T*S EENTRO = 0.02301766
eigenvalues EBANDS = -594.69320827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32774583 eV
energy without entropy = -90.35076350 energy(sigma->0) = -90.33541839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8942087E-01 (-0.1354150E-01)
number of electron 49.9999977 magnetization
augmentation part 2.0458504 magnetization
Broyden mixing:
rms(total) = 0.43505E-01 rms(broyden)= 0.43482E-01
rms(prec ) = 0.88503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
2.3620 1.1105 1.1105 1.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2972.44441313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12370735
PAW double counting = 5754.20139081 -5692.77911149
entropy T*S EENTRO = 0.02360758
eigenvalues EBANDS = -579.20280001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23832496 eV
energy without entropy = -90.26193255 energy(sigma->0) = -90.24619416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.8039776E-02 (-0.4794888E-02)
number of electron 49.9999977 magnetization
augmentation part 2.0349446 magnetization
Broyden mixing:
rms(total) = 0.32858E-01 rms(broyden)= 0.32843E-01
rms(prec ) = 0.56760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.2020 2.2020 0.9085 1.1103 1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2981.42309447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48477262
PAW double counting = 5788.72120894 -5727.31253984
entropy T*S EENTRO = 0.02353305
eigenvalues EBANDS = -570.56345939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23028519 eV
energy without entropy = -90.25381824 energy(sigma->0) = -90.23812954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2821670E-02 (-0.6195239E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0364218 magnetization
Broyden mixing:
rms(total) = 0.15375E-01 rms(broyden)= 0.15373E-01
rms(prec ) = 0.36135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
2.6275 2.0856 1.0307 1.0307 1.1816 1.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2982.58022488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44457684
PAW double counting = 5738.48906816 -5677.04979777
entropy T*S EENTRO = 0.02379993
eigenvalues EBANDS = -569.39982306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23310686 eV
energy without entropy = -90.25690679 energy(sigma->0) = -90.24104017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2936033E-02 (-0.8377706E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0420983 magnetization
Broyden mixing:
rms(total) = 0.14089E-01 rms(broyden)= 0.14077E-01
rms(prec ) = 0.25820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5247
2.6678 2.6678 1.0063 1.1317 1.1317 1.0337 1.0337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2985.09301464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50131194
PAW double counting = 5728.97250193 -5667.51519480
entropy T*S EENTRO = 0.02382287
eigenvalues EBANDS = -566.96476411
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23604289 eV
energy without entropy = -90.25986576 energy(sigma->0) = -90.24398385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.2570472E-02 (-0.1799574E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0398786 magnetization
Broyden mixing:
rms(total) = 0.74320E-02 rms(broyden)= 0.74297E-02
rms(prec ) = 0.15439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6771
3.6651 2.4968 2.1014 0.9414 1.0687 1.0687 1.0373 1.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2986.54427321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51156063
PAW double counting = 5713.61118557 -5652.15287326
entropy T*S EENTRO = 0.02371068
eigenvalues EBANDS = -565.52721769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23861336 eV
energy without entropy = -90.26232404 energy(sigma->0) = -90.24651692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3317055E-02 (-0.1419969E-03)
number of electron 49.9999977 magnetization
augmentation part 2.0385384 magnetization
Broyden mixing:
rms(total) = 0.54062E-02 rms(broyden)= 0.54037E-02
rms(prec ) = 0.90843E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7425
4.5529 2.5118 2.3883 1.1395 1.1395 1.1283 0.9125 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2988.20545771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55149757
PAW double counting = 5725.28261909 -5663.82431405
entropy T*S EENTRO = 0.02371403
eigenvalues EBANDS = -563.90928327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24193042 eV
energy without entropy = -90.26564445 energy(sigma->0) = -90.24983509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3051638E-02 (-0.4178188E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0378673 magnetization
Broyden mixing:
rms(total) = 0.46178E-02 rms(broyden)= 0.46170E-02
rms(prec ) = 0.66610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8368
5.5819 2.7246 2.3241 1.7010 1.0180 1.0180 1.0841 1.0841 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2988.65938703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55472010
PAW double counting = 5726.85647334 -5665.40104448
entropy T*S EENTRO = 0.02370598
eigenvalues EBANDS = -563.45874389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24498206 eV
energy without entropy = -90.26868804 energy(sigma->0) = -90.25288405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1557399E-02 (-0.5380260E-04)
number of electron 49.9999977 magnetization
augmentation part 2.0396365 magnetization
Broyden mixing:
rms(total) = 0.23510E-02 rms(broyden)= 0.23470E-02
rms(prec ) = 0.35497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8962
6.3288 2.9628 2.5535 1.8750 0.9975 0.9975 1.1130 1.1130 1.0031 1.0031
0.9107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2988.53002630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53669218
PAW double counting = 5721.22622784 -5659.76659318
entropy T*S EENTRO = 0.02370401
eigenvalues EBANDS = -563.57583792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24653946 eV
energy without entropy = -90.27024346 energy(sigma->0) = -90.25444079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.7921009E-03 (-0.9348523E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0396870 magnetization
Broyden mixing:
rms(total) = 0.22732E-02 rms(broyden)= 0.22730E-02
rms(prec ) = 0.28807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9533
6.8895 3.2113 2.4535 2.4535 1.0313 1.0313 1.2483 1.0700 1.0700 1.0510
1.0510 0.8786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2988.61381062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53828772
PAW double counting = 5723.39942617 -5661.93990952
entropy T*S EENTRO = 0.02371291
eigenvalues EBANDS = -563.49433215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24733156 eV
energy without entropy = -90.27104447 energy(sigma->0) = -90.25523586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3871514E-03 (-0.7975577E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0394667 magnetization
Broyden mixing:
rms(total) = 0.95176E-03 rms(broyden)= 0.95082E-03
rms(prec ) = 0.12471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9572
7.1061 3.7660 2.5220 2.2623 1.6697 1.0385 1.0385 1.0377 1.0377 0.9136
0.9136 1.0687 1.0687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2988.55120049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53458286
PAW double counting = 5723.93281152 -5662.47268422
entropy T*S EENTRO = 0.02371014
eigenvalues EBANDS = -563.55423244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24771871 eV
energy without entropy = -90.27142885 energy(sigma->0) = -90.25562209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.7567553E-04 (-0.1228783E-05)
number of electron 49.9999977 magnetization
augmentation part 2.0392441 magnetization
Broyden mixing:
rms(total) = 0.34197E-03 rms(broyden)= 0.34138E-03
rms(prec ) = 0.50818E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9679
7.3566 4.0671 2.5303 2.5303 1.8009 1.0469 1.0469 1.1009 1.1009 1.0602
1.0602 0.9339 0.9339 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2988.59535300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53751792
PAW double counting = 5725.32802840 -5663.86865088
entropy T*S EENTRO = 0.02370251
eigenvalues EBANDS = -563.51233325
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24779438 eV
energy without entropy = -90.27149689 energy(sigma->0) = -90.25569522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 418
total energy-change (2. order) :-0.7019269E-04 (-0.8993952E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0391297 magnetization
Broyden mixing:
rms(total) = 0.32648E-03 rms(broyden)= 0.32633E-03
rms(prec ) = 0.41867E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9901
7.6474 4.4141 2.6798 2.4150 2.0919 1.5072 1.0528 1.0528 1.0111 1.0111
1.0852 1.0852 0.9087 0.9449 0.9449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2988.59444787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53779454
PAW double counting = 5725.23561969 -5663.77644322
entropy T*S EENTRO = 0.02370273
eigenvalues EBANDS = -563.51338435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24786458 eV
energy without entropy = -90.27156730 energy(sigma->0) = -90.25576549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2447417E-04 (-0.2926549E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0391019 magnetization
Broyden mixing:
rms(total) = 0.26340E-03 rms(broyden)= 0.26336E-03
rms(prec ) = 0.32960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0222
7.9117 4.6428 2.6418 2.6418 2.4406 1.7877 1.0554 1.0554 1.0898 1.0898
1.0812 1.0812 1.0103 1.0103 0.9078 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2988.59055224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53778659
PAW double counting = 5725.04738718 -5663.58829475
entropy T*S EENTRO = 0.02370190
eigenvalues EBANDS = -563.51721165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24788905 eV
energy without entropy = -90.27159095 energy(sigma->0) = -90.25578969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.7829346E-05 (-0.1875730E-06)
number of electron 49.9999977 magnetization
augmentation part 2.0391019 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1019.20414272
-Hartree energ DENC = -2988.58030281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53716582
PAW double counting = 5724.54365077 -5663.08441279
entropy T*S EENTRO = 0.02370227
eigenvalues EBANDS = -563.52699406
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24789688 eV
energy without entropy = -90.27159915 energy(sigma->0) = -90.25579764
--------------------------------------------------------------------------------------------------------
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 -79.6941 2 -79.7560 3 -79.6549 4 -79.5161 5 -93.0404
6 -93.1377 7 -92.9382 8 -92.9623 9 -39.6223 10 -39.6013
11 -39.6221 12 -39.5988 13 -39.4614 14 -39.5454 15 -40.0579
16 -40.0490 17 -39.7414 18 -43.8668
E-fermi : -5.6830 XC(G=0): -2.6205 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2467 2.00000
2 -23.9680 2.00000
3 -23.6786 2.00000
4 -23.3794 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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-16.759 20.564 0.062 0.031 -0.013 -0.078 -0.039 0.016
-0.049 0.062 -10.266 0.010 -0.048 12.682 -0.014 0.064
-0.024 0.031 0.010 -10.242 0.051 -0.014 12.651 -0.068
0.010 -0.013 -0.048 0.051 -10.343 0.064 -0.068 12.786
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total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.171 0.086 -0.036 0.069 0.035 -0.015
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0.171 0.159 2.297 -0.024 0.099 0.302 -0.015 0.066
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 389.28678 1179.81124 -549.89597 -49.74713 -108.78419 -482.18896
Hartree 1120.80722 1548.14718 319.62504 -50.75964 -74.41472 -342.81408
E(xc) -204.37566 -203.36475 -204.67700 0.10439 -0.07725 -0.29740
Local -2101.77622 -3265.71299 -366.40875 106.11392 178.76357 814.73371
n-local 16.33765 16.17300 17.41869 -0.05396 -0.43042 0.33742
augment 7.97165 5.63154 8.01906 -0.38589 0.29069 0.32769
Kinetic 762.46199 708.74564 765.69562 -4.26342 4.27011 9.13207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7535454 -3.0360840 -2.6902516 1.0082603 -0.3822207 -0.7695584
in kB -2.8094907 -4.8643449 -4.3102601 1.6154118 -0.6123854 -1.2329690
external PRESSURE = -3.9946986 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
-----------------------------------------------------------------------------------------------
-.593E+02 0.196E+03 0.807E+02 0.633E+02 -.216E+03 -.907E+02 -.416E+01 0.199E+02 0.991E+01 0.226E-04 -.186E-03 0.181E-03
-.839E+02 -.677E+02 0.141E+02 0.706E+02 0.661E+02 -.190E+01 0.135E+02 0.153E+01 -.122E+02 0.310E-03 -.132E-04 -.113E-03
0.780E+02 0.664E+02 -.167E+03 -.757E+02 -.699E+02 0.182E+03 -.249E+01 0.397E+01 -.154E+02 0.494E-04 -.328E-03 0.493E-03
0.159E+03 -.883E+02 0.112E+03 -.179E+03 0.650E+02 -.135E+03 0.196E+02 0.231E+02 0.235E+02 0.212E-05 -.191E-03 0.239E-03
0.980E+02 0.155E+03 -.591E+01 -.100E+03 -.158E+03 0.623E+01 0.193E+01 0.247E+01 -.425E+00 -.272E-03 0.116E-04 0.437E-03
-.170E+03 0.539E+02 0.567E+02 0.173E+03 -.554E+02 -.571E+02 -.329E+01 0.163E+01 0.220E+00 0.182E-03 0.314E-03 0.339E-04
0.667E+02 -.794E+02 -.146E+03 -.671E+02 0.826E+02 0.150E+03 0.424E+00 -.330E+01 -.357E+01 0.866E-04 -.196E-03 0.259E-03
-.592E+02 -.148E+03 0.589E+02 0.596E+02 0.150E+03 -.604E+02 0.625E-01 -.288E+01 0.213E+01 -.663E-04 -.679E-04 0.402E-04
0.639E+01 0.423E+02 -.316E+02 -.624E+01 -.449E+02 0.339E+02 -.136E+00 0.241E+01 -.214E+01 -.924E-05 -.121E-04 0.330E-04
0.397E+02 0.230E+02 0.305E+02 -.419E+02 -.234E+02 -.327E+02 0.222E+01 0.491E+00 0.217E+01 0.430E-04 -.112E-04 0.481E-04
-.286E+02 0.126E+02 0.453E+02 0.296E+02 -.130E+02 -.481E+02 -.112E+01 0.472E+00 0.286E+01 -.335E-05 -.475E-05 0.980E-05
-.448E+02 0.139E+02 -.252E+02 0.471E+02 -.144E+02 0.274E+02 -.226E+01 0.591E+00 -.216E+01 -.219E-04 0.258E-04 -.105E-04
0.403E+02 -.950E+01 -.357E+02 -.432E+02 0.960E+01 0.374E+02 0.270E+01 -.204E+00 -.174E+01 0.365E-04 -.880E-05 0.530E-04
-.201E+02 -.286E+02 -.428E+02 0.226E+02 0.302E+02 0.444E+02 -.235E+01 -.144E+01 -.158E+01 -.260E-04 0.121E-04 0.414E-04
0.434E+01 -.402E+02 -.109E+02 -.619E+01 0.419E+02 0.125E+02 0.186E+01 -.172E+01 -.162E+01 0.267E-04 0.391E-04 0.522E-05
-.199E+00 -.177E+02 0.461E+02 -.516E+00 0.181E+02 -.498E+02 0.743E+00 -.197E+00 0.319E+01 -.564E-05 0.200E-04 0.988E-05
-.373E+02 -.251E+02 -.353E+01 0.397E+02 0.260E+02 0.404E+01 -.269E+01 -.104E+01 -.784E+00 -.820E-04 -.199E-04 -.555E-05
-.108E+02 -.970E+02 0.205E+02 0.138E+02 0.105E+03 -.218E+02 -.295E+01 -.762E+01 0.125E+01 0.597E-04 0.444E-04 0.417E-04
-----------------------------------------------------------------------------------------------
-.216E+02 -.382E+02 -.363E+01 0.639E-13 0.142E-13 0.135E-12 0.216E+02 0.382E+02 0.361E+01 0.332E-03 -.571E-03 0.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74871 2.33540 4.86656 -0.087125 0.044642 -0.057063
5.37192 4.94541 4.79566 0.161893 -0.031594 -0.008810
3.00728 3.61678 6.51593 -0.270875 0.398117 0.008720
2.31409 5.87292 5.14878 -0.132878 -0.245669 0.338193
3.30992 2.27164 5.65299 -0.207061 -0.257381 -0.103002
5.95063 3.41339 4.60862 0.299378 0.100573 -0.149675
2.57938 5.20174 6.65233 0.032962 -0.079097 -0.167368
5.48586 6.53161 4.34975 0.490071 -0.097972 0.610233
3.37176 1.16016 6.62390 0.014940 -0.192804 0.090363
2.25133 2.03902 4.62752 -0.007158 0.046172 0.038455
6.48460 3.20123 3.22351 -0.121541 0.094269 0.129052
7.00927 3.15028 5.61757 0.066095 0.097240 0.046038
1.33660 5.28326 7.44968 -0.167923 -0.107888 0.030086
3.67415 5.89144 7.37361 0.145212 0.151875 -0.003489
4.50793 7.35022 5.12813 0.003487 0.002262 -0.002372
5.16778 6.63480 2.92388 0.028009 0.164083 -0.469651
6.85681 7.05909 4.72414 -0.310951 -0.110808 -0.271880
2.67285 6.76681 5.02802 0.063465 0.023979 -0.057830
-----------------------------------------------------------------------------------
total drift: 0.004009 -0.001382 -0.013959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2478968795 eV
energy without entropy= -90.2715991528 energy(sigma->0) = -90.25579764
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.974 0.006 4.219
2 1.234 2.972 0.005 4.210
3 1.233 2.983 0.005 4.221
4 1.246 2.941 0.011 4.198
5 0.673 0.967 0.317 1.956
6 0.671 0.957 0.307 1.936
7 0.673 0.958 0.294 1.926
8 0.687 0.975 0.203 1.866
9 0.154 0.001 0.000 0.154
10 0.152 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.153 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.148 0.001 0.000 0.148
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.18 15.74 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.676
User time (sec): 158.313
System time (sec): 1.364
Elapsed time (sec): 159.926
Maximum memory used (kb): 896380.
Average memory used (kb): N/A
Minor page faults: 172295
Major page faults: 0
Voluntary context switches: 4941