./iterations/neb0_image04_iter146_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 03:17:42
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 0.464 0.246 0.486- 5 1.63 6 1.64
2 0.532 0.496 0.412- 6 1.63 8 1.65
3 0.308 0.353 0.679- 5 1.65 7 1.65
4 0.313 0.595 0.573- 18 0.97 7 1.65
5 0.327 0.228 0.573- 9 1.48 10 1.48 1 1.63 3 1.65
6 0.587 0.345 0.441- 11 1.49 12 1.50 2 1.63 1 1.64
7 0.264 0.510 0.705- 14 1.49 13 1.50 4 1.65 3 1.65
8 0.545 0.660 0.403- 15 1.47 17 1.49 16 1.50 2 1.65
9 0.334 0.105 0.654- 5 1.48
10 0.214 0.223 0.476- 5 1.48
11 0.648 0.284 0.320- 6 1.49
12 0.691 0.350 0.549- 6 1.50
13 0.116 0.523 0.723- 7 1.50
14 0.342 0.555 0.823- 7 1.49
15 0.418 0.733 0.408- 8 1.47
16 0.602 0.690 0.267- 8 1.50
17 0.641 0.708 0.507- 8 1.49
18 0.265 0.669 0.533- 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)
0.464151590 0.245896340 0.485633100
0.532286620 0.496094890 0.412169070
0.307697430 0.352576690 0.678776320
0.313049790 0.595169070 0.573037700
0.326946350 0.228349870 0.572547770
0.586661230 0.345091190 0.441477380
0.263668820 0.509501940 0.704817700
0.545488620 0.660432050 0.402503280
0.334198240 0.104667790 0.653937780
0.213869570 0.223359760 0.476423740
0.647611460 0.283566010 0.320160300
0.690751970 0.349839320 0.549284810
0.115871920 0.522983730 0.722918580
0.342214870 0.554930880 0.822522120
0.418017790 0.732863840 0.407928330
0.601705890 0.689683450 0.266604260
0.640669900 0.708259460 0.507007260
0.265224000 0.669251580 0.533308540
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)
0.46415159 0.24589634 0.48563310
0.53228662 0.49609489 0.41216907
0.30769743 0.35257669 0.67877632
0.31304979 0.59516907 0.57303770
0.32694635 0.22834987 0.57254777
0.58666123 0.34509119 0.44147738
0.26366882 0.50950194 0.70481770
0.54548862 0.66043205 0.40250328
0.33419824 0.10466779 0.65393778
0.21386957 0.22335976 0.47642374
0.64761146 0.28356601 0.32016030
0.69075197 0.34983932 0.54928481
0.11587192 0.52298373 0.72291858
0.34221487 0.55493088 0.82252212
0.41801779 0.73286384 0.40792833
0.60170589 0.68968345 0.26660426
0.64066990 0.70825946 0.50700726
0.26522400 0.66925158 0.53330854
position of ions in cartesian coordinates (Angst):
4.64151590 2.45896340 4.85633100
5.32286620 4.96094890 4.12169070
3.07697430 3.52576690 6.78776320
3.13049790 5.95169070 5.73037700
3.26946350 2.28349870 5.72547770
5.86661230 3.45091190 4.41477380
2.63668820 5.09501940 7.04817700
5.45488620 6.60432050 4.02503280
3.34198240 1.04667790 6.53937780
2.13869570 2.23359760 4.76423740
6.47611460 2.83566010 3.20160300
6.90751970 3.49839320 5.49284810
1.15871920 5.22983730 7.22918580
3.42214870 5.54930880 8.22522120
4.18017790 7.32863840 4.07928330
6.01705890 6.89683450 2.66604260
6.40669900 7.08259460 5.07007260
2.65224000 6.69251580 5.33308540
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 4069 (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 : 640
total energy-change (2. order) : 0.3648476E+03 (-0.1435472E+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 = 990.27395564
-Hartree energ DENC = -2783.35125652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03316963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01666887
eigenvalues EBANDS = -274.81645164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.84756623 eV
energy without entropy = 364.86423510 energy(sigma->0) = 364.85312252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 874
total energy-change (2. order) :-0.3634976E+03 (-0.3507122E+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 = 990.27395564
-Hartree energ DENC = -2783.35125652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03316963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00768876
eigenvalues EBANDS = -638.33838327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.34999223 eV
energy without entropy = 1.34230347 energy(sigma->0) = 1.34742931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9697644E+02 (-0.9664955E+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 = 990.27395564
-Hartree energ DENC = -2783.35125652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03316963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02117018
eigenvalues EBANDS = -735.32830859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62645168 eV
energy without entropy = -95.64762186 energy(sigma->0) = -95.63350840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4477797E+01 (-0.4466136E+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 = 990.27395564
-Hartree energ DENC = -2783.35125652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03316963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02470447
eigenvalues EBANDS = -739.80964038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10424918 eV
energy without entropy = -100.12895364 energy(sigma->0) = -100.11248400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8679840E-01 (-0.8676495E-01)
number of electron 49.9999903 magnetization
augmentation part 2.6825793 magnetization
Broyden mixing:
rms(total) = 0.22302E+01 rms(broyden)= 0.22291E+01
rms(prec ) = 0.27424E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2783.35125652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.03316963
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02423130
eigenvalues EBANDS = -739.89596562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.19104758 eV
energy without entropy = -100.21527889 energy(sigma->0) = -100.19912468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8661599E+01 (-0.3062088E+01)
number of electron 49.9999917 magnetization
augmentation part 2.1232925 magnetization
Broyden mixing:
rms(total) = 0.11632E+01 rms(broyden)= 0.11629E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
1.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2887.15438763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.74649545
PAW double counting = 3111.67347095 -3050.10483084
entropy T*S EENTRO = 0.02894701
eigenvalues EBANDS = -632.62825074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.52944897 eV
energy without entropy = -91.55839598 energy(sigma->0) = -91.53909797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8542759E+00 (-0.1818133E+00)
number of electron 49.9999919 magnetization
augmentation part 2.0354178 magnetization
Broyden mixing:
rms(total) = 0.48269E+00 rms(broyden)= 0.48262E+00
rms(prec ) = 0.59201E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
1.1371 1.4090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2914.55251400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.86815386
PAW double counting = 4742.03065461 -4680.59138086
entropy T*S EENTRO = 0.02757529
eigenvalues EBANDS = -606.36676885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.67517311 eV
energy without entropy = -90.70274840 energy(sigma->0) = -90.68436487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4032137E+00 (-0.5597843E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0571978 magnetization
Broyden mixing:
rms(total) = 0.16382E+00 rms(broyden)= 0.16380E+00
rms(prec ) = 0.22969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
2.1768 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2930.44045476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.13011093
PAW double counting = 5472.53958354 -5411.10932118
entropy T*S EENTRO = 0.02776266
eigenvalues EBANDS = -591.32874743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27195941 eV
energy without entropy = -90.29972207 energy(sigma->0) = -90.28121363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9520127E-01 (-0.1330312E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0611471 magnetization
Broyden mixing:
rms(total) = 0.43417E-01 rms(broyden)= 0.43394E-01
rms(prec ) = 0.91411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
2.3703 1.1189 1.1189 1.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2946.74365293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13538393
PAW double counting = 5763.05367596 -5701.67653071
entropy T*S EENTRO = 0.02759588
eigenvalues EBANDS = -575.88233710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17675814 eV
energy without entropy = -90.20435401 energy(sigma->0) = -90.18595676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9028901E-02 (-0.4758917E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0503797 magnetization
Broyden mixing:
rms(total) = 0.33929E-01 rms(broyden)= 0.33915E-01
rms(prec ) = 0.60019E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
2.3188 2.3188 0.9562 1.1711 1.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2955.72947213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50816049
PAW double counting = 5802.78586311 -5741.42397304
entropy T*S EENTRO = 0.02759370
eigenvalues EBANDS = -567.24500820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.16772923 eV
energy without entropy = -90.19532294 energy(sigma->0) = -90.17692713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.5778653E-02 (-0.1374977E-02)
number of electron 49.9999919 magnetization
augmentation part 2.0576193 magnetization
Broyden mixing:
rms(total) = 0.18511E-01 rms(broyden)= 0.18494E-01
rms(prec ) = 0.37105E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
2.4723 2.4723 1.1488 1.1488 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2957.29643791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43450961
PAW double counting = 5728.46199283 -5667.05201296
entropy T*S EENTRO = 0.02718504
eigenvalues EBANDS = -565.65785132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17350789 eV
energy without entropy = -90.20069292 energy(sigma->0) = -90.18256957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.7253606E-03 (-0.3412240E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0565022 magnetization
Broyden mixing:
rms(total) = 0.13471E-01 rms(broyden)= 0.13469E-01
rms(prec ) = 0.25954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
2.7515 2.5755 1.1621 1.1621 0.9426 0.9936 0.9936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2959.79339777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52840991
PAW double counting = 5743.06087090 -5681.65225652
entropy T*S EENTRO = 0.02748683
eigenvalues EBANDS = -563.25445344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17423325 eV
energy without entropy = -90.20172008 energy(sigma->0) = -90.18339552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3272005E-02 (-0.3192095E-03)
number of electron 49.9999919 magnetization
augmentation part 2.0537567 magnetization
Broyden mixing:
rms(total) = 0.77371E-02 rms(broyden)= 0.77276E-02
rms(prec ) = 0.16189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6321
3.2733 2.3826 2.3826 1.1556 1.1556 0.9608 0.8734 0.8734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2961.40845072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56020767
PAW double counting = 5740.76444800 -5679.35218769
entropy T*S EENTRO = 0.02752981
eigenvalues EBANDS = -561.67815914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.17750525 eV
energy without entropy = -90.20503506 energy(sigma->0) = -90.18668186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.4218190E-02 (-0.9358126E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0534034 magnetization
Broyden mixing:
rms(total) = 0.48608E-02 rms(broyden)= 0.48600E-02
rms(prec ) = 0.88127E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
4.5626 2.4916 2.4916 1.1913 1.1913 1.0152 0.9006 0.9090 0.9090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2962.91198880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59099961
PAW double counting = 5745.20828848 -5683.79157604
entropy T*S EENTRO = 0.02752092
eigenvalues EBANDS = -560.21407445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18172344 eV
energy without entropy = -90.20924436 energy(sigma->0) = -90.19089708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2339053E-02 (-0.3265692E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0535589 magnetization
Broyden mixing:
rms(total) = 0.24965E-02 rms(broyden)= 0.24957E-02
rms(prec ) = 0.49900E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8234
5.4820 2.7000 2.1529 1.7997 1.1700 1.1700 1.0058 0.9401 0.9065 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2963.24826417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.58508724
PAW double counting = 5738.29582418 -5676.87937628
entropy T*S EENTRO = 0.02751840
eigenvalues EBANDS = -559.87395870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18406250 eV
energy without entropy = -90.21158089 energy(sigma->0) = -90.19323529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.1906349E-02 (-0.2940628E-04)
number of electron 49.9999919 magnetization
augmentation part 2.0543323 magnetization
Broyden mixing:
rms(total) = 0.23807E-02 rms(broyden)= 0.23791E-02
rms(prec ) = 0.36704E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8335
5.9491 2.8467 2.2962 1.7189 0.9340 0.9340 1.2061 1.2061 0.9631 1.0570
1.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2963.13806964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56855994
PAW double counting = 5734.71237595 -5673.29487843
entropy T*S EENTRO = 0.02748348
eigenvalues EBANDS = -559.97054696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18596884 eV
energy without entropy = -90.21345232 energy(sigma->0) = -90.19513000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.7787956E-03 (-0.8162902E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0541113 magnetization
Broyden mixing:
rms(total) = 0.10619E-02 rms(broyden)= 0.10615E-02
rms(prec ) = 0.17607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
6.3148 2.9428 2.2841 2.2841 0.9210 0.9210 1.2080 1.2080 1.1337 1.1337
0.9229 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2963.21885593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57102349
PAW double counting = 5738.03618112 -5676.61966234
entropy T*S EENTRO = 0.02749439
eigenvalues EBANDS = -559.89203521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18674764 eV
energy without entropy = -90.21424203 energy(sigma->0) = -90.19591244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3748128E-03 (-0.6001298E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0539404 magnetization
Broyden mixing:
rms(total) = 0.79589E-03 rms(broyden)= 0.79485E-03
rms(prec ) = 0.11996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9343
6.9972 3.7151 2.6195 2.1207 1.1862 1.1862 1.3429 0.9153 0.9153 1.1348
1.1348 0.9389 0.9389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2963.21864493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57013681
PAW double counting = 5738.80278214 -5677.38648544
entropy T*S EENTRO = 0.02750562
eigenvalues EBANDS = -559.89152349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18712245 eV
energy without entropy = -90.21462808 energy(sigma->0) = -90.19629099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.1405738E-03 (-0.1149519E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0538938 magnetization
Broyden mixing:
rms(total) = 0.42855E-03 rms(broyden)= 0.42841E-03
rms(prec ) = 0.65039E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9678
7.3039 4.0046 2.4589 2.4589 1.8130 1.1847 1.1847 0.9113 0.9113 1.1749
1.1749 1.0903 0.9388 0.9388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2963.24054971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57113154
PAW double counting = 5739.56249390 -5678.14637660
entropy T*S EENTRO = 0.02750342
eigenvalues EBANDS = -559.87057241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18726303 eV
energy without entropy = -90.21476644 energy(sigma->0) = -90.19643083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 490
total energy-change (2. order) :-0.1133715E-03 (-0.1900936E-05)
number of electron 49.9999919 magnetization
augmentation part 2.0539073 magnetization
Broyden mixing:
rms(total) = 0.28128E-03 rms(broyden)= 0.28086E-03
rms(prec ) = 0.39258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0086
7.5822 4.6149 2.6849 2.5830 1.9144 1.2327 1.2327 0.9131 0.9131 1.3301
1.1423 1.1423 0.9679 0.9679 0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2963.21974469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57031622
PAW double counting = 5738.86706433 -5677.45065861
entropy T*S EENTRO = 0.02750345
eigenvalues EBANDS = -559.89096393
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18737640 eV
energy without entropy = -90.21487985 energy(sigma->0) = -90.19654422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3020039E-04 (-0.3156214E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0539133 magnetization
Broyden mixing:
rms(total) = 0.13891E-03 rms(broyden)= 0.13882E-03
rms(prec ) = 0.19159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9589
7.6463 4.6591 2.6025 2.6025 1.9316 1.2859 1.2859 0.9128 0.9128 1.3163
1.1465 1.1465 1.1035 0.9573 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2963.21131535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57005419
PAW double counting = 5738.70787950 -5677.29141879
entropy T*S EENTRO = 0.02750408
eigenvalues EBANDS = -559.89921708
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18740660 eV
energy without entropy = -90.21491068 energy(sigma->0) = -90.19657463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.7472691E-05 (-0.2158399E-06)
number of electron 49.9999919 magnetization
augmentation part 2.0539133 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 990.27395564
-Hartree energ DENC = -2963.21274438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57009359
PAW double counting = 5738.60908968 -5677.19262869
entropy T*S EENTRO = 0.02750338
eigenvalues EBANDS = -559.89783449
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18741407 eV
energy without entropy = -90.21491745 energy(sigma->0) = -90.19658187
--------------------------------------------------------------------------------------------------------
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 -79.7151 2 -79.6094 3 -79.4879 4 -79.5806 5 -93.0500
6 -93.0890 7 -92.9153 8 -92.6804 9 -39.6705 10 -39.6108
11 -39.6002 12 -39.5804 13 -39.5101 14 -39.3517 15 -39.8594
16 -39.3634 17 -39.6688 18 -44.0264
E-fermi : -5.7010 XC(G=0): -2.6372 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1983 2.00000
2 -23.9633 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.684 -16.767 -0.039 -0.021 0.007 0.049 0.027 -0.009
-16.767 20.574 0.050 0.027 -0.009 -0.063 -0.034 0.012
-0.039 0.050 -10.262 0.021 -0.051 12.677 -0.028 0.068
-0.021 0.027 0.021 -10.257 0.060 -0.028 12.670 -0.080
0.007 -0.009 -0.051 0.060 -10.341 0.068 -0.080 12.783
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0.027 -0.034 -0.028 12.670 -0.080 0.037 -15.572 0.107
-0.009 0.012 0.068 -0.080 12.783 -0.091 0.107 -15.723
total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.137 0.073 -0.027 0.055 0.030 -0.011
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0.137 0.127 2.291 -0.040 0.099 0.294 -0.028 0.069
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-0.011 -0.005 0.069 -0.083 0.403 0.020 -0.023 0.074
------------------------ 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 64.51054 1134.21819 -208.45690 -26.93412 -141.20873 -657.72887
Hartree 820.60833 1529.26715 613.34755 -12.58707 -77.76651 -480.17406
E(xc) -204.45380 -203.51566 -204.53098 -0.06040 -0.23962 -0.39231
Local -1472.65225 -3209.04514 -996.95901 31.81416 207.37287 1128.25406
n-local 16.18346 15.85736 15.80255 -0.92733 -0.15057 0.95762
augment 7.88813 6.23128 7.98600 0.63688 0.62652 0.16923
Kinetic 758.41784 715.71556 763.20315 8.43955 10.76311 7.80273
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9646945 -3.7381997 -2.0745936 0.3816662 -0.6029317 -1.1116054
in kB -3.1477890 -5.9892588 -3.3238669 0.6114970 -0.9660036 -1.7809891
external PRESSURE = -4.1536382 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
-----------------------------------------------------------------------------------------------
-.481E+02 0.180E+03 0.700E+02 0.512E+02 -.196E+03 -.788E+02 -.288E+01 0.159E+02 0.877E+01 0.226E-03 -.539E-03 -.205E-04
-.556E+02 -.484E+02 0.110E+03 0.421E+02 0.468E+02 -.114E+03 0.135E+02 0.164E+01 0.385E+01 0.298E-03 0.363E-03 -.890E-04
0.624E+02 0.790E+02 -.170E+03 -.570E+02 -.851E+02 0.186E+03 -.555E+01 0.611E+01 -.159E+02 -.425E-03 0.382E-04 0.641E-03
0.481E+02 -.134E+03 0.187E+02 -.181E+02 0.120E+03 -.281E+02 -.301E+02 0.144E+02 0.932E+01 -.233E-03 0.698E-03 0.355E-03
0.102E+03 0.151E+03 -.250E+01 -.104E+03 -.153E+03 0.215E+01 0.226E+01 0.253E+01 0.641E+00 -.993E-03 0.769E-04 0.960E-03
-.165E+03 0.627E+02 0.430E+02 0.169E+03 -.637E+02 -.432E+02 -.372E+01 0.106E+01 0.254E+00 0.749E-03 0.787E-03 -.371E-03
0.987E+02 -.657E+02 -.150E+03 -.999E+02 0.682E+02 0.152E+03 0.121E+01 -.270E+01 -.207E+01 -.122E-03 -.502E-03 0.326E-03
-.538E+02 -.147E+03 0.488E+02 0.554E+02 0.151E+03 -.505E+02 -.104E+01 -.446E+01 0.127E+01 -.376E-04 0.187E-04 -.391E-04
0.623E+01 0.440E+02 -.256E+02 -.601E+01 -.468E+02 0.273E+02 -.145E+00 0.266E+01 -.179E+01 -.760E-04 -.132E-03 0.641E-04
0.434E+02 0.180E+02 0.289E+02 -.459E+02 -.182E+02 -.310E+02 0.241E+01 0.102E+00 0.207E+01 -.147E-03 -.466E-04 -.107E-04
-.307E+02 0.227E+02 0.396E+02 0.319E+02 -.239E+02 -.422E+02 -.130E+01 0.133E+01 0.255E+01 0.124E-03 -.800E-04 -.844E-04
-.454E+02 0.646E+01 -.267E+02 0.474E+02 -.634E+01 0.289E+02 -.216E+01 -.859E-01 -.220E+01 0.144E-03 0.604E-05 0.236E-04
0.480E+02 -.957E+01 -.186E+02 -.510E+02 0.978E+01 0.190E+02 0.308E+01 -.279E+00 -.377E+00 -.372E-04 -.125E-04 0.234E-04
-.125E+02 -.197E+02 -.474E+02 0.141E+02 0.206E+02 0.500E+02 -.172E+01 -.977E+00 -.251E+01 -.210E-04 0.238E-04 0.198E-04
0.193E+02 -.372E+02 0.168E+02 -.223E+02 0.389E+02 -.167E+02 0.275E+01 -.161E+01 -.909E-01 0.197E-06 0.118E-03 0.172E-04
-.192E+02 -.201E+02 0.388E+02 0.204E+02 0.207E+02 -.415E+02 -.111E+01 -.584E+00 0.277E+01 0.205E-04 0.834E-04 -.115E-04
-.331E+02 -.264E+02 -.205E+02 0.350E+02 0.275E+02 0.227E+02 -.199E+01 -.984E+00 -.216E+01 -.331E-04 0.604E-04 -.227E-04
0.579E+02 -.837E+02 0.387E+02 -.621E+02 0.901E+02 -.421E+02 0.395E+01 -.646E+01 0.362E+01 -.148E-03 0.321E-03 -.852E-04
-----------------------------------------------------------------------------------------------
0.226E+02 -.276E+02 -.799E+01 -.284E-13 -.171E-12 -.711E-14 -.226E+02 0.276E+02 0.799E+01 -.709E-03 0.128E-02 0.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64152 2.45896 4.85633 0.167395 -0.030609 -0.025085
5.32287 4.96095 4.12169 -0.017566 -0.003085 -0.106699
3.07697 3.52577 6.78776 -0.145847 0.044370 -0.033845
3.13050 5.95169 5.73038 0.000078 0.079774 -0.037917
3.26946 2.28350 5.72548 -0.251662 0.311884 0.293471
5.86661 3.45091 4.41477 0.307184 0.001525 0.014914
2.63669 5.09502 7.04818 0.075539 -0.196507 0.068001
5.45489 6.60432 4.02503 0.575402 -0.305809 -0.426948
3.34198 1.04668 6.53938 0.079220 -0.101950 -0.020262
2.13870 2.23360 4.76424 -0.097533 -0.008120 -0.044325
6.47611 2.83566 3.20160 -0.087342 0.119341 -0.071754
6.90752 3.49839 5.49285 -0.147553 0.030521 0.016305
1.15872 5.22984 7.22919 0.082526 -0.062180 0.035354
3.42215 5.54931 8.22522 -0.123812 -0.042533 0.069576
4.18018 7.32864 4.07928 -0.249693 0.149977 -0.010473
6.01706 6.89683 2.66604 0.086918 0.028186 0.086967
6.40670 7.08259 5.07007 -0.095698 0.060596 0.052033
2.65224 6.69252 5.33309 -0.157556 -0.075383 0.140690
-----------------------------------------------------------------------------------
total drift: 0.006596 -0.014923 0.002351
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1874140709 eV
energy without entropy= -90.2149174534 energy(sigma->0) = -90.19658187
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.980 0.005 4.221
2 1.231 2.980 0.004 4.215
3 1.234 2.973 0.005 4.212
4 1.241 2.965 0.010 4.216
5 0.672 0.960 0.310 1.942
6 0.667 0.958 0.314 1.940
7 0.673 0.957 0.300 1.929
8 0.686 0.974 0.204 1.864
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.152
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.76 1.15 26.07
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.237
User time (sec): 156.413
System time (sec): 0.824
Elapsed time (sec): 157.477
Maximum memory used (kb): 894552.
Average memory used (kb): N/A
Minor page faults: 176171
Major page faults: 0
Voluntary context switches: 3064