iterations/neb0_image06_iter165_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 04:11:11
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 0.473 0.228 0.485- 5 1.64 6 1.65
2 0.568 0.472 0.444- 8 1.62 6 1.62
3 0.305 0.356 0.661- 7 1.64 5 1.64
4 0.332 0.575 0.509- 7 1.66 8 1.70
5 0.331 0.223 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.609 0.316 0.452- 11 1.50 12 1.51 2 1.62 1 1.65
7 0.284 0.518 0.658- 14 1.49 13 1.50 3 1.64 4 1.66
8 0.486 0.612 0.445- 16 1.49 17 1.50 2 1.62 4 1.70
9 0.338 0.107 0.660- 5 1.49
10 0.225 0.208 0.465- 5 1.49
11 0.664 0.281 0.316- 6 1.50
12 0.708 0.297 0.564- 6 1.51
13 0.142 0.540 0.700- 7 1.50
14 0.373 0.584 0.757- 7 1.49
15 0.394 0.818 0.514- 18 0.76
16 0.471 0.657 0.304- 8 1.49
17 0.579 0.702 0.521- 8 1.50
18 0.328 0.779 0.510- 15 0.76
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)
0.473079490 0.228389090 0.484731300
0.567878330 0.472335810 0.444332470
0.305107190 0.355774220 0.660927210
0.331764880 0.575060590 0.509148400
0.331279500 0.222959530 0.567891880
0.608969960 0.315900880 0.451960520
0.283847060 0.518045550 0.657808400
0.485523300 0.611708040 0.445324300
0.337602680 0.106509190 0.660189500
0.224952440 0.207722700 0.464617900
0.663616490 0.280737380 0.316453640
0.708472460 0.297135160 0.563646390
0.141734180 0.540311520 0.699514960
0.373465040 0.583797290 0.756508920
0.393781890 0.817894580 0.513626170
0.471211290 0.657399860 0.304033510
0.579354900 0.702163990 0.520516270
0.328444870 0.778672440 0.509826300
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)
0.47307949 0.22838909 0.48473130
0.56787833 0.47233581 0.44433247
0.30510719 0.35577422 0.66092721
0.33176488 0.57506059 0.50914840
0.33127950 0.22295953 0.56789188
0.60896996 0.31590088 0.45196052
0.28384706 0.51804555 0.65780840
0.48552330 0.61170804 0.44532430
0.33760268 0.10650919 0.66018950
0.22495244 0.20772270 0.46461790
0.66361649 0.28073738 0.31645364
0.70847246 0.29713516 0.56364639
0.14173418 0.54031152 0.69951496
0.37346504 0.58379729 0.75650892
0.39378189 0.81789458 0.51362617
0.47121129 0.65739986 0.30403351
0.57935490 0.70216399 0.52051627
0.32844487 0.77867244 0.50982630
position of ions in cartesian coordinates (Angst):
4.73079490 2.28389090 4.84731300
5.67878330 4.72335810 4.44332470
3.05107190 3.55774220 6.60927210
3.31764880 5.75060590 5.09148400
3.31279500 2.22959530 5.67891880
6.08969960 3.15900880 4.51960520
2.83847060 5.18045550 6.57808400
4.85523300 6.11708040 4.45324300
3.37602680 1.06509190 6.60189500
2.24952440 2.07722700 4.64617900
6.63616490 2.80737380 3.16453640
7.08472460 2.97135160 5.63646390
1.41734180 5.40311520 6.99514960
3.73465040 5.83797290 7.56508920
3.93781890 8.17894580 5.13626170
4.71211290 6.57399860 3.04033510
5.79354900 7.02163990 5.20516270
3.28444870 7.78672440 5.09826300
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3710142E+03 (-0.1434330E+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 = 1142.09892236
-Hartree energ DENC = -2933.45386646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41453444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.02028770
eigenvalues EBANDS = -270.74987911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.01424152 eV
energy without entropy = 371.03452922 energy(sigma->0) = 371.02100409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3674851E+03 (-0.3558339E+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 = 1142.09892236
-Hartree energ DENC = -2933.45386646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41453444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00482088
eigenvalues EBANDS = -638.26008969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.52913951 eV
energy without entropy = 3.52431863 energy(sigma->0) = 3.52753255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9941868E+02 (-0.9908625E+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 = 1142.09892236
-Hartree energ DENC = -2933.45386646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41453444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01554040
eigenvalues EBANDS = -737.68948987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.88954115 eV
energy without entropy = -95.90508155 energy(sigma->0) = -95.89472128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4600168E+01 (-0.4587548E+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 = 1142.09892236
-Hartree energ DENC = -2933.45386646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41453444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02072254
eigenvalues EBANDS = -742.29483964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.48970878 eV
energy without entropy = -100.51043132 energy(sigma->0) = -100.49661629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9100436E-01 (-0.9095285E-01)
number of electron 49.9999916 magnetization
augmentation part 2.6993534 magnetization
Broyden mixing:
rms(total) = 0.22586E+01 rms(broyden)= 0.22577E+01
rms(prec ) = 0.27599E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -2933.45386646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41453444
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02043160
eigenvalues EBANDS = -742.38555306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.58071313 eV
energy without entropy = -100.60114474 energy(sigma->0) = -100.58752367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8580488E+01 (-0.3080390E+01)
number of electron 49.9999929 magnetization
augmentation part 2.1340168 magnetization
Broyden mixing:
rms(total) = 0.11832E+01 rms(broyden)= 0.11829E+01
rms(prec ) = 0.13133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1875
1.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3035.34834889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13536540
PAW double counting = 3140.94491206 -3079.32130653
entropy T*S EENTRO = 0.02025744
eigenvalues EBANDS = -637.16517826
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.00022523 eV
energy without entropy = -92.02048266 energy(sigma->0) = -92.00697771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8172007E+00 (-0.1721544E+00)
number of electron 49.9999931 magnetization
augmentation part 2.0433936 magnetization
Broyden mixing:
rms(total) = 0.48016E+00 rms(broyden)= 0.48009E+00
rms(prec ) = 0.58496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
1.1211 1.4053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3062.11787500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.24967904
PAW double counting = 4837.99764301 -4776.49841839
entropy T*S EENTRO = 0.01776845
eigenvalues EBANDS = -611.56589520
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18302454 eV
energy without entropy = -91.20079298 energy(sigma->0) = -91.18894735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3734497E+00 (-0.5272345E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0641845 magnetization
Broyden mixing:
rms(total) = 0.17005E+00 rms(broyden)= 0.17004E+00
rms(prec ) = 0.23120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
2.1898 1.1087 1.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3077.49904164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47636381
PAW double counting = 5561.68412539 -5500.18652429
entropy T*S EENTRO = 0.01563168
eigenvalues EBANDS = -597.03420339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80957488 eV
energy without entropy = -90.82520656 energy(sigma->0) = -90.81478544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9148502E-01 (-0.1320631E-01)
number of electron 49.9999930 magnetization
augmentation part 2.0656054 magnetization
Broyden mixing:
rms(total) = 0.42345E-01 rms(broyden)= 0.42321E-01
rms(prec ) = 0.86920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.3793 1.0891 1.0891 1.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3094.00123550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50006212
PAW double counting = 5866.56138719 -5805.11892769
entropy T*S EENTRO = 0.01494878
eigenvalues EBANDS = -581.40839831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71808986 eV
energy without entropy = -90.73303864 energy(sigma->0) = -90.72307278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1005123E-01 (-0.3502025E-02)
number of electron 49.9999930 magnetization
augmentation part 2.0573722 magnetization
Broyden mixing:
rms(total) = 0.27898E-01 rms(broyden)= 0.27888E-01
rms(prec ) = 0.53936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6496
2.5036 2.5036 0.9489 1.1461 1.1461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3102.95283927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84775840
PAW double counting = 5878.22699206 -5816.79538154
entropy T*S EENTRO = 0.01512686
eigenvalues EBANDS = -572.78376870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70803863 eV
energy without entropy = -90.72316549 energy(sigma->0) = -90.71308092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 610
total energy-change (2. order) :-0.3954416E-02 (-0.8794250E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0623622 magnetization
Broyden mixing:
rms(total) = 0.13893E-01 rms(broyden)= 0.13886E-01
rms(prec ) = 0.29909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5903
2.6582 2.1760 1.4072 0.9732 1.1635 1.1635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3105.82443902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82425390
PAW double counting = 5800.44951877 -5738.97716438
entropy T*S EENTRO = 0.01518490
eigenvalues EBANDS = -569.93342077
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71199305 eV
energy without entropy = -90.72717794 energy(sigma->0) = -90.71705468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2736538E-02 (-0.1781822E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0612065 magnetization
Broyden mixing:
rms(total) = 0.84167E-02 rms(broyden)= 0.84159E-02
rms(prec ) = 0.19414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7687
3.5717 2.4899 2.0961 1.1322 1.1322 0.9793 0.9793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3108.28279418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90813495
PAW double counting = 5818.28673715 -5756.81420403
entropy T*S EENTRO = 0.01501771
eigenvalues EBANDS = -567.56169474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71472958 eV
energy without entropy = -90.72974730 energy(sigma->0) = -90.71973549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4172968E-02 (-0.1798171E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0614472 magnetization
Broyden mixing:
rms(total) = 0.63614E-02 rms(broyden)= 0.63595E-02
rms(prec ) = 0.11023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7074
3.5819 2.4927 2.1123 0.9303 1.1145 1.1145 1.1565 1.1565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3110.16401051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91876449
PAW double counting = 5811.50199066 -5750.02102054
entropy T*S EENTRO = 0.01495348
eigenvalues EBANDS = -565.70365368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71890255 eV
energy without entropy = -90.73385603 energy(sigma->0) = -90.72388704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) :-0.3465064E-02 (-0.1352415E-03)
number of electron 49.9999930 magnetization
augmentation part 2.0608302 magnetization
Broyden mixing:
rms(total) = 0.50382E-02 rms(broyden)= 0.50348E-02
rms(prec ) = 0.79684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
5.2269 2.6683 2.2342 1.4483 1.1266 1.1266 0.9072 0.9970 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3110.74090024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92424060
PAW double counting = 5815.81402366 -5754.33661586
entropy T*S EENTRO = 0.01521179
eigenvalues EBANDS = -565.13240112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72236762 eV
energy without entropy = -90.73757940 energy(sigma->0) = -90.72743821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.1571706E-02 (-0.3796965E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0602865 magnetization
Broyden mixing:
rms(total) = 0.46988E-02 rms(broyden)= 0.46981E-02
rms(prec ) = 0.65317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
5.7135 2.7254 2.3238 1.7516 1.1140 1.1140 0.9621 0.9621 0.9406 0.9406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3111.06893765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92847924
PAW double counting = 5819.62597074 -5758.14985620
entropy T*S EENTRO = 0.01516812
eigenvalues EBANDS = -564.80883712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72393932 eV
energy without entropy = -90.73910744 energy(sigma->0) = -90.72899536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.1141091E-02 (-0.4127742E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0602626 magnetization
Broyden mixing:
rms(total) = 0.19266E-02 rms(broyden)= 0.19235E-02
rms(prec ) = 0.29882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9725
6.7590 3.0911 2.5573 2.0010 1.1595 1.1595 1.0498 1.0498 0.9095 0.9806
0.9806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3111.11022717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92607914
PAW double counting = 5819.03428731 -5757.55789922
entropy T*S EENTRO = 0.01506462
eigenvalues EBANDS = -564.76645863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72508041 eV
energy without entropy = -90.74014503 energy(sigma->0) = -90.73010195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.8580172E-03 (-0.1628859E-04)
number of electron 49.9999930 magnetization
augmentation part 2.0608945 magnetization
Broyden mixing:
rms(total) = 0.17909E-02 rms(broyden)= 0.17900E-02
rms(prec ) = 0.23340E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9887
7.0533 3.5032 2.5452 2.1697 1.5309 1.1418 1.1418 0.9177 1.0100 1.0100
0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3110.98796253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91790869
PAW double counting = 5816.78642570 -5755.30852722
entropy T*S EENTRO = 0.01505825
eigenvalues EBANDS = -564.88291489
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72593843 eV
energy without entropy = -90.74099668 energy(sigma->0) = -90.73095785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2895273E-03 (-0.2331602E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0609226 magnetization
Broyden mixing:
rms(total) = 0.13249E-02 rms(broyden)= 0.13248E-02
rms(prec ) = 0.16859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0631
7.4865 4.1575 2.7049 2.3914 1.8401 0.9920 0.9920 1.1436 1.1436 1.0438
1.0438 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3110.97079790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91681069
PAW double counting = 5816.03931834 -5754.56114802
entropy T*S EENTRO = 0.01506847
eigenvalues EBANDS = -564.89955309
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72622796 eV
energy without entropy = -90.74129643 energy(sigma->0) = -90.73125078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1386008E-03 (-0.4451390E-05)
number of electron 49.9999930 magnetization
augmentation part 2.0606706 magnetization
Broyden mixing:
rms(total) = 0.40150E-03 rms(broyden)= 0.40007E-03
rms(prec ) = 0.54356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9470
7.4822 4.1613 2.6499 2.4047 1.8349 0.9940 0.9940 1.1320 1.1320 1.0441
1.0441 0.9516 0.9516 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3110.96784578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91740162
PAW double counting = 5816.92364388 -5755.44579159
entropy T*S EENTRO = 0.01510103
eigenvalues EBANDS = -564.90294928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72636656 eV
energy without entropy = -90.74146759 energy(sigma->0) = -90.73140024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2218004E-04 (-0.5778689E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0607283 magnetization
Broyden mixing:
rms(total) = 0.35993E-03 rms(broyden)= 0.35981E-03
rms(prec ) = 0.47188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0298
7.7877 4.6371 2.6843 2.6843 1.9439 1.6762 1.0104 1.0104 1.1258 1.1258
1.0694 1.0694 0.9310 0.8458 0.8458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3110.95936247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91690968
PAW double counting = 5816.83565692 -5755.35769287
entropy T*S EENTRO = 0.01509223
eigenvalues EBANDS = -564.91106579
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72638874 eV
energy without entropy = -90.74148097 energy(sigma->0) = -90.73141948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.2698166E-04 (-0.4081663E-06)
number of electron 49.9999930 magnetization
augmentation part 2.0607420 magnetization
Broyden mixing:
rms(total) = 0.26758E-03 rms(broyden)= 0.26750E-03
rms(prec ) = 0.33908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9792
7.8421 4.7414 2.7319 2.7319 1.9165 1.7624 1.0334 1.0334 1.1338 1.1338
0.9575 0.9575 0.9052 0.9052 0.9408 0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3110.96399171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91716793
PAW double counting = 5816.85691792 -5755.37903355
entropy T*S EENTRO = 0.01508604
eigenvalues EBANDS = -564.90663590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72641572 eV
energy without entropy = -90.74150176 energy(sigma->0) = -90.73144440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2857710E-05 (-0.6661930E-07)
number of electron 49.9999930 magnetization
augmentation part 2.0607420 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1142.09892236
-Hartree energ DENC = -3110.97095609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91751481
PAW double counting = 5817.00623539 -5755.52844625
entropy T*S EENTRO = 0.01508802
eigenvalues EBANDS = -564.89992802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72641858 eV
energy without entropy = -90.74150660 energy(sigma->0) = -90.73144792
--------------------------------------------------------------------------------------------------------
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 -79.5863 2 -79.6456 3 -79.7213 4 -79.6155 5 -93.0777
6 -93.1164 7 -93.1922 8 -93.2775 9 -39.5694 10 -39.5753
11 -39.6057 12 -39.5879 13 -39.8306 14 -39.6200 15 -40.6319
16 -39.7438 17 -39.6779 18 -40.7986
E-fermi : -5.6597 XC(G=0): -2.5686 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2940 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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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
13.664 -16.741 -0.038 -0.024 0.002 0.047 0.031 -0.003
-16.741 20.541 0.048 0.031 -0.003 -0.061 -0.039 0.003
-0.038 0.048 -10.227 0.008 -0.041 12.629 -0.011 0.054
-0.024 0.031 0.008 -10.226 0.057 -0.011 12.628 -0.076
0.002 -0.003 -0.041 0.057 -10.330 0.054 -0.076 12.768
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0.031 -0.039 -0.011 12.628 -0.076 0.015 -15.513 0.102
-0.003 0.003 0.054 -0.076 12.768 -0.073 0.102 -15.701
total augmentation occupancy for first ion, spin component: 1
3.008 0.572 0.134 0.083 -0.013 0.054 0.034 -0.005
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0.134 0.123 2.269 -0.029 0.086 0.279 -0.014 0.057
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-0.013 -0.007 0.086 -0.103 2.468 0.057 -0.076 0.420
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-0.005 -0.002 0.057 -0.076 0.420 0.016 -0.021 0.079
------------------------ 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 315.61206 1278.45589 -451.97116 -91.36631 -81.27496 -654.67850
Hartree 974.32206 1714.21736 422.43136 -62.56975 -60.79067 -432.34339
E(xc) -204.32085 -203.84976 -204.98912 -0.05367 -0.00103 -0.51789
Local -1862.62368 -3550.88750 -565.01539 152.95898 141.49011 1068.80418
n-local 14.33425 13.76089 15.24528 0.34222 -0.28491 -0.26528
augment 7.38151 7.11351 8.06370 0.00651 0.03986 0.68376
Kinetic 742.10859 735.53198 763.76597 -1.50286 1.15439 19.65241
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.6529958 1.8754222 -4.9363011 -2.1848640 0.3327917 1.3352992
in kB -9.0571017 3.0047589 -7.9088298 -3.5005396 0.5331913 2.1393862
external PRESSURE = -4.6537242 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
-----------------------------------------------------------------------------------------------
-.427E+02 0.191E+03 0.735E+02 0.436E+02 -.207E+03 -.835E+02 -.613E+00 0.155E+02 0.995E+01 0.884E-04 -.402E-03 -.622E-04
-.169E+03 -.594E+02 0.791E+02 0.177E+03 0.631E+02 -.810E+02 -.823E+01 -.376E+01 0.184E+01 -.150E-03 0.224E-03 -.623E-05
0.979E+02 0.696E+02 -.187E+03 -.990E+02 -.760E+02 0.206E+03 0.116E+01 0.609E+01 -.188E+02 -.791E-04 0.119E-03 0.469E-03
0.146E+03 -.120E+03 0.801E+02 -.163E+03 0.123E+03 -.972E+02 0.169E+02 -.340E+01 0.170E+02 0.637E-03 0.259E-03 0.516E-03
0.106E+03 0.149E+03 -.119E+02 -.108E+03 -.152E+03 0.114E+02 0.219E+01 0.281E+01 0.307E+00 0.457E-04 0.442E-03 0.426E-03
-.177E+03 0.848E+02 0.447E+02 0.179E+03 -.846E+02 -.452E+02 -.222E+01 -.592E+00 0.446E+00 -.202E-03 -.894E-04 0.230E-04
0.102E+03 -.954E+02 -.139E+03 -.101E+03 0.966E+02 0.142E+03 -.405E+00 -.114E+01 -.344E+01 0.473E-05 -.809E-03 0.783E-03
-.537E+02 -.162E+03 0.724E+02 0.584E+02 0.162E+03 -.749E+02 -.513E+01 -.101E+01 0.266E+01 0.520E-03 0.223E-03 -.143E-03
0.744E+01 0.415E+02 -.307E+02 -.734E+01 -.440E+02 0.327E+02 -.151E+00 0.249E+01 -.198E+01 -.858E-05 -.533E-04 0.476E-04
0.423E+02 0.203E+02 0.303E+02 -.446E+02 -.206E+02 -.324E+02 0.222E+01 0.342E+00 0.222E+01 -.121E-04 -.170E-04 0.108E-04
-.296E+02 0.177E+02 0.436E+02 0.306E+02 -.185E+02 -.461E+02 -.112E+01 0.667E+00 0.282E+01 0.263E-04 -.382E-04 -.672E-04
-.436E+02 0.132E+02 -.280E+02 0.454E+02 -.136E+02 0.300E+02 -.201E+01 0.366E+00 -.228E+01 0.119E-04 -.449E-05 0.441E-04
0.468E+02 -.149E+02 -.233E+02 -.497E+02 0.155E+02 0.238E+02 0.295E+01 -.404E+00 -.977E+00 0.155E-04 -.249E-04 0.102E-03
-.147E+02 -.265E+02 -.477E+02 0.167E+02 0.278E+02 0.500E+02 -.190E+01 -.142E+01 -.210E+01 -.906E-05 0.120E-04 0.501E-04
-.130E+02 -.357E+02 -.204E+01 0.168E+02 0.388E+02 0.238E+01 -.413E+01 -.263E+01 -.330E+00 0.309E-04 0.621E-04 0.210E-04
-.150E+01 -.253E+02 0.498E+02 0.100E+01 0.264E+02 -.526E+02 0.240E+00 -.942E+00 0.303E+01 0.459E-04 0.716E-04 -.448E-04
-.357E+02 -.372E+02 -.154E+02 0.372E+02 0.389E+02 0.169E+02 -.203E+01 -.179E+01 -.148E+01 -.550E-04 0.443E-04 -.880E-05
0.300E+02 -.255E+02 0.216E+01 -.341E+02 0.236E+02 -.238E+01 0.434E+01 0.251E+01 0.186E+00 0.464E-04 0.119E-03 0.364E-04
-----------------------------------------------------------------------------------------------
-.213E+01 -.137E+02 -.912E+01 -.426E-13 0.142E-12 0.764E-13 0.212E+01 0.136E+02 0.911E+01 0.956E-03 0.137E-03 0.220E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73079 2.28389 4.84731 0.282752 0.014860 -0.009447
5.67878 4.72336 4.44332 0.370098 -0.115348 -0.055855
3.05107 3.55774 6.60927 0.076128 -0.263426 -0.005030
3.31765 5.75061 5.09148 0.485521 -0.076182 -0.054973
3.31280 2.22960 5.67892 0.101736 -0.290116 -0.116535
6.08970 3.15901 4.51961 -0.038420 -0.319384 0.015187
2.83847 5.18046 6.57808 0.303806 0.089126 0.017709
4.85523 6.11708 4.45324 -0.471266 -0.137626 0.132091
3.37603 1.06509 6.60190 -0.053446 0.021224 0.002241
2.24952 2.07723 4.64618 -0.078729 0.051639 0.102343
6.63616 2.80737 3.16454 -0.089578 -0.177094 0.320299
7.08472 2.97135 5.63646 -0.157714 -0.022418 -0.280723
1.41734 5.40312 6.99515 0.100679 0.202387 -0.477822
3.73465 5.83797 7.56509 0.052612 -0.061592 0.154762
3.93782 8.17895 5.13626 -0.364305 0.403821 0.003147
4.71211 6.57400 3.04034 -0.258794 0.071540 0.198844
5.79355 7.02164 5.20516 -0.519506 -0.017296 0.092796
3.28445 7.78672 5.09826 0.258427 0.625884 -0.039036
-----------------------------------------------------------------------------------
total drift: -0.004938 -0.014995 -0.008077
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7264185772 eV
energy without entropy= -90.7415066017 energy(sigma->0) = -90.73144792
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.972 0.005 4.213
2 1.232 3.006 0.004 4.242
3 1.237 2.976 0.005 4.218
4 1.241 2.941 0.006 4.187
5 0.672 0.954 0.307 1.932
6 0.669 0.952 0.312 1.933
7 0.673 0.955 0.300 1.928
8 0.671 0.932 0.293 1.897
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.150 0.001 0.000 0.151
12 0.150 0.001 0.000 0.150
13 0.150 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.158 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.15 15.70 1.23 26.08
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): 159.642
User time (sec): 158.746
System time (sec): 0.896
Elapsed time (sec): 159.795
Maximum memory used (kb): 890488.
Average memory used (kb): N/A
Minor page faults: 177566
Major page faults: 0
Voluntary context switches: 2307