iterations/neb0_image06_iter181_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 04:55:55
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 0.476 0.224 0.487- 5 1.64 6 1.65
2 0.570 0.474 0.453- 6 1.62 8 1.63
3 0.305 0.355 0.657- 7 1.64 5 1.65
4 0.329 0.576 0.507- 7 1.66 8 1.71
5 0.332 0.220 0.566- 9 1.48 10 1.50 1 1.64 3 1.65
6 0.608 0.317 0.454- 11 1.47 12 1.48 2 1.62 1 1.65
7 0.286 0.517 0.657- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.484 0.612 0.446- 16 1.49 17 1.50 2 1.63 4 1.71
9 0.338 0.106 0.661- 5 1.48
10 0.223 0.205 0.464- 5 1.50
11 0.661 0.283 0.321- 6 1.47
12 0.708 0.294 0.560- 6 1.48
13 0.145 0.545 0.695- 7 1.49
14 0.376 0.582 0.756- 7 1.49
15 0.392 0.817 0.521-
16 0.470 0.658 0.305- 8 1.49
17 0.581 0.705 0.515- 8 1.50
18 0.325 0.783 0.507-
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)
0.476032900 0.223833920 0.486609130
0.570371570 0.474334010 0.452775210
0.305202410 0.354556420 0.657121150
0.328994170 0.575815230 0.507442610
0.332152600 0.219875180 0.565746060
0.607952560 0.316669020 0.454235410
0.286089350 0.517065740 0.656816760
0.484169950 0.612315330 0.446233630
0.338346710 0.106096050 0.660860080
0.223440000 0.204522750 0.463980030
0.660729260 0.283150790 0.320853360
0.708248070 0.294293410 0.560287300
0.144904270 0.545047700 0.694565500
0.376470490 0.582106920 0.755564690
0.392295470 0.817041790 0.520838830
0.469511170 0.657867600 0.305229070
0.580546970 0.704642200 0.514531950
0.324628040 0.783283770 0.507367300
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)
0.47603290 0.22383392 0.48660913
0.57037157 0.47433401 0.45277521
0.30520241 0.35455642 0.65712115
0.32899417 0.57581523 0.50744261
0.33215260 0.21987518 0.56574606
0.60795256 0.31666902 0.45423541
0.28608935 0.51706574 0.65681676
0.48416995 0.61231533 0.44623363
0.33834671 0.10609605 0.66086008
0.22344000 0.20452275 0.46398003
0.66072926 0.28315079 0.32085336
0.70824807 0.29429341 0.56028730
0.14490427 0.54504770 0.69456550
0.37647049 0.58210692 0.75556469
0.39229547 0.81704179 0.52083883
0.46951117 0.65786760 0.30522907
0.58054697 0.70464220 0.51453195
0.32462804 0.78328377 0.50736730
position of ions in cartesian coordinates (Angst):
4.76032900 2.23833920 4.86609130
5.70371570 4.74334010 4.52775210
3.05202410 3.54556420 6.57121150
3.28994170 5.75815230 5.07442610
3.32152600 2.19875180 5.65746060
6.07952560 3.16669020 4.54235410
2.86089350 5.17065740 6.56816760
4.84169950 6.12315330 4.46233630
3.38346710 1.06096050 6.60860080
2.23440000 2.04522750 4.63980030
6.60729260 2.83150790 3.20853360
7.08248070 2.94293410 5.60287300
1.44904270 5.45047700 6.94565500
3.76470490 5.82106920 7.55564690
3.92295470 8.17041790 5.20838830
4.69511170 6.57867600 3.05229070
5.80546970 7.04642200 5.14531950
3.24628040 7.83283770 5.07367300
--------------------------------------------------------------------------------------------------------
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 1341
Maximum index for augmentation-charges 4068 (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) : 0.3710404E+03 (-0.1434844E+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 = 1140.31065129
-Hartree energ DENC = -2931.42549604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43249981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01481532
eigenvalues EBANDS = -270.98729569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.04036205 eV
energy without entropy = 371.05517737 energy(sigma->0) = 371.04530049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3677523E+03 (-0.3557607E+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 = 1140.31065129
-Hartree energ DENC = -2931.42549604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43249981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00516511
eigenvalues EBANDS = -638.75961002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.28802815 eV
energy without entropy = 3.28286304 energy(sigma->0) = 3.28630645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.9937810E+02 (-0.9903712E+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 = 1140.31065129
-Hartree energ DENC = -2931.42549604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43249981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01635337
eigenvalues EBANDS = -738.14889545
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09006903 eV
energy without entropy = -96.10642239 energy(sigma->0) = -96.09552015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4421081E+01 (-0.4409724E+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 = 1140.31065129
-Hartree energ DENC = -2931.42549604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43249981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02451529
eigenvalues EBANDS = -742.57813841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51115007 eV
energy without entropy = -100.53566536 energy(sigma->0) = -100.51932183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8676748E-01 (-0.8672654E-01)
number of electron 49.9999838 magnetization
augmentation part 2.6914910 magnetization
Broyden mixing:
rms(total) = 0.22587E+01 rms(broyden)= 0.22578E+01
rms(prec ) = 0.27590E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -2931.42549604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.43249981
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02414708
eigenvalues EBANDS = -742.66453768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.59791755 eV
energy without entropy = -100.62206463 energy(sigma->0) = -100.60596657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8545200E+01 (-0.3053073E+01)
number of electron 49.9999861 magnetization
augmentation part 2.1249753 magnetization
Broyden mixing:
rms(total) = 0.11814E+01 rms(broyden)= 0.11811E+01
rms(prec ) = 0.13128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
1.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3032.75648776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.15829183
PAW double counting = 3144.36520207 -3082.73686155
entropy T*S EENTRO = 0.01931332
eigenvalues EBANDS = -638.04797843
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.05271803 eV
energy without entropy = -92.07203135 energy(sigma->0) = -92.05915580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8338999E+00 (-0.1721322E+00)
number of electron 49.9999862 magnetization
augmentation part 2.0366628 magnetization
Broyden mixing:
rms(total) = 0.48061E+00 rms(broyden)= 0.48054E+00
rms(prec ) = 0.58541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.1209 1.4293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3059.43225942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.28665538
PAW double counting = 4841.58684077 -4780.08021762
entropy T*S EENTRO = 0.01649268
eigenvalues EBANDS = -612.54213244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21881815 eV
energy without entropy = -91.23531083 energy(sigma->0) = -91.22431571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3777260E+00 (-0.5557788E-01)
number of electron 49.9999862 magnetization
augmentation part 2.0584824 magnetization
Broyden mixing:
rms(total) = 0.16428E+00 rms(broyden)= 0.16427E+00
rms(prec ) = 0.22497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
2.1858 1.1101 1.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3075.06262119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.54413207
PAW double counting = 5589.88305243 -5528.37963969
entropy T*S EENTRO = 0.01440243
eigenvalues EBANDS = -597.78622071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84109217 eV
energy without entropy = -90.85549460 energy(sigma->0) = -90.84589298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8720799E-01 (-0.1273204E-01)
number of electron 49.9999862 magnetization
augmentation part 2.0595100 magnetization
Broyden mixing:
rms(total) = 0.42177E-01 rms(broyden)= 0.42154E-01
rms(prec ) = 0.86693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5290
2.3804 1.0917 1.0917 1.5520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3091.28996596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54798179
PAW double counting = 5886.37084149 -5824.92407038
entropy T*S EENTRO = 0.01383462
eigenvalues EBANDS = -582.41830823
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75388418 eV
energy without entropy = -90.76771880 energy(sigma->0) = -90.75849572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1004113E-01 (-0.3616831E-02)
number of electron 49.9999863 magnetization
augmentation part 2.0508869 magnetization
Broyden mixing:
rms(total) = 0.28295E-01 rms(broyden)= 0.28285E-01
rms(prec ) = 0.54061E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6470
2.4993 2.4993 0.9466 1.1450 1.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3100.29889435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.90014697
PAW double counting = 5903.43577331 -5842.00024764
entropy T*S EENTRO = 0.01391370
eigenvalues EBANDS = -573.74033753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74384305 eV
energy without entropy = -90.75775675 energy(sigma->0) = -90.74848095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 596
total energy-change (2. order) :-0.3935818E-02 (-0.8708171E-03)
number of electron 49.9999862 magnetization
augmentation part 2.0560965 magnetization
Broyden mixing:
rms(total) = 0.13672E-01 rms(broyden)= 0.13666E-01
rms(prec ) = 0.29975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
2.7184 1.8525 1.8525 0.9673 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3103.05339148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87241999
PAW double counting = 5826.30215379 -5764.82608987
entropy T*S EENTRO = 0.01395260
eigenvalues EBANDS = -571.00262640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.74777887 eV
energy without entropy = -90.76173147 energy(sigma->0) = -90.75242973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3112951E-02 (-0.2349086E-03)
number of electron 49.9999862 magnetization
augmentation part 2.0548232 magnetization
Broyden mixing:
rms(total) = 0.81627E-02 rms(broyden)= 0.81615E-02
rms(prec ) = 0.18643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7396
3.4538 2.5071 2.0222 1.1227 1.1227 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3105.84578597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96851294
PAW double counting = 5847.07774239 -5785.60109687
entropy T*S EENTRO = 0.01381382
eigenvalues EBANDS = -568.30988062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75089182 eV
energy without entropy = -90.76470564 energy(sigma->0) = -90.75549642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3651275E-02 (-0.1242850E-03)
number of electron 49.9999862 magnetization
augmentation part 2.0557231 magnetization
Broyden mixing:
rms(total) = 0.66619E-02 rms(broyden)= 0.66608E-02
rms(prec ) = 0.11429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7668
3.6633 2.3837 2.3837 0.9380 1.1395 1.1395 1.2435 1.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3107.28894713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96007020
PAW double counting = 5832.46973156 -5770.98368545
entropy T*S EENTRO = 0.01380542
eigenvalues EBANDS = -566.87132019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75454309 eV
energy without entropy = -90.76834852 energy(sigma->0) = -90.75914490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.3782517E-02 (-0.1421488E-03)
number of electron 49.9999863 magnetization
augmentation part 2.0539815 magnetization
Broyden mixing:
rms(total) = 0.47819E-02 rms(broyden)= 0.47775E-02
rms(prec ) = 0.74991E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8531
5.2337 2.6678 2.2332 1.4116 1.1126 1.1126 0.8998 1.0032 1.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3108.25978860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98215951
PAW double counting = 5844.32378712 -5782.84340441
entropy T*S EENTRO = 0.01396129
eigenvalues EBANDS = -565.92084301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75832561 eV
energy without entropy = -90.77228690 energy(sigma->0) = -90.76297937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.1308128E-02 (-0.2419836E-04)
number of electron 49.9999863 magnetization
augmentation part 2.0538152 magnetization
Broyden mixing:
rms(total) = 0.40443E-02 rms(broyden)= 0.40440E-02
rms(prec ) = 0.57614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8961
5.8863 2.7346 2.3590 1.7797 1.1036 1.1036 0.9404 0.9404 1.0568 1.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3108.41137464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.98052260
PAW double counting = 5845.13084445 -5783.65026637
entropy T*S EENTRO = 0.01391503
eigenvalues EBANDS = -565.76907730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75963374 eV
energy without entropy = -90.77354877 energy(sigma->0) = -90.76427208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.1538361E-02 (-0.4669303E-04)
number of electron 49.9999862 magnetization
augmentation part 2.0544010 magnetization
Broyden mixing:
rms(total) = 0.21632E-02 rms(broyden)= 0.21602E-02
rms(prec ) = 0.31660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9899
6.7577 3.1525 2.6002 1.9864 1.1478 1.1478 1.2000 0.9648 0.8889 1.0212
1.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3108.41140354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.97501794
PAW double counting = 5843.61554018 -5782.13425466
entropy T*S EENTRO = 0.01385495
eigenvalues EBANDS = -565.76572945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76117210 eV
energy without entropy = -90.77502705 energy(sigma->0) = -90.76579041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.6795954E-03 (-0.1104424E-04)
number of electron 49.9999862 magnetization
augmentation part 2.0547917 magnetization
Broyden mixing:
rms(total) = 0.12043E-02 rms(broyden)= 0.12034E-02
rms(prec ) = 0.16397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9864
7.1319 3.4391 2.5498 2.1346 1.4212 1.1338 1.1338 0.9194 0.9910 0.9910
0.9953 0.9953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3108.32904120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96893387
PAW double counting = 5842.04052187 -5780.55867302
entropy T*S EENTRO = 0.01388856
eigenvalues EBANDS = -565.84328427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76185169 eV
energy without entropy = -90.77574025 energy(sigma->0) = -90.76648121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2476161E-03 (-0.3212329E-05)
number of electron 49.9999862 magnetization
augmentation part 2.0548044 magnetization
Broyden mixing:
rms(total) = 0.73530E-03 rms(broyden)= 0.73501E-03
rms(prec ) = 0.96678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0590
7.4001 4.1569 2.5450 2.5450 1.8039 1.0109 1.0109 1.1603 1.1603 1.0581
1.0581 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3108.28987685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96687197
PAW double counting = 5841.48320658 -5780.00118035
entropy T*S EENTRO = 0.01389072
eigenvalues EBANDS = -565.88081388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76209931 eV
energy without entropy = -90.77599003 energy(sigma->0) = -90.76672955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1417354E-03 (-0.1547088E-05)
number of electron 49.9999862 magnetization
augmentation part 2.0546696 magnetization
Broyden mixing:
rms(total) = 0.26887E-03 rms(broyden)= 0.26867E-03
rms(prec ) = 0.38105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0127
7.6271 4.2357 2.6336 2.4058 1.8603 1.0175 1.0175 1.1830 1.1830 1.0950
1.0950 1.0189 0.9403 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3108.28201958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96700677
PAW double counting = 5841.96512319 -5780.48330017
entropy T*S EENTRO = 0.01389167
eigenvalues EBANDS = -565.88874541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76224104 eV
energy without entropy = -90.77613272 energy(sigma->0) = -90.76687160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2601967E-04 (-0.3423490E-06)
number of electron 49.9999862 magnetization
augmentation part 2.0546009 magnetization
Broyden mixing:
rms(total) = 0.11946E-03 rms(broyden)= 0.11933E-03
rms(prec ) = 0.20016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0873
7.8463 4.7000 2.6946 2.6946 2.3033 1.8253 1.0068 1.0068 1.1726 1.1726
1.0784 1.0784 0.8948 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3108.29232196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96774207
PAW double counting = 5842.38166619 -5780.89995290
entropy T*S EENTRO = 0.01389021
eigenvalues EBANDS = -565.87909316
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76226706 eV
energy without entropy = -90.77615728 energy(sigma->0) = -90.76689713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.2635928E-04 (-0.3880783E-06)
number of electron 49.9999862 magnetization
augmentation part 2.0545803 magnetization
Broyden mixing:
rms(total) = 0.14410E-03 rms(broyden)= 0.14404E-03
rms(prec ) = 0.18253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0504
7.9343 4.9337 2.9932 2.5870 2.1088 1.8400 1.0151 1.0151 1.1589 1.1589
1.1320 1.1320 0.9234 0.9234 0.9754 0.9754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3108.29637581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96796397
PAW double counting = 5842.39672404 -5780.91504077
entropy T*S EENTRO = 0.01388869
eigenvalues EBANDS = -565.87525604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76229342 eV
energy without entropy = -90.77618211 energy(sigma->0) = -90.76692299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1951707E-05 (-0.6152691E-07)
number of electron 49.9999862 magnetization
augmentation part 2.0545803 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.31065129
-Hartree energ DENC = -3108.29647282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96790630
PAW double counting = 5842.35053402 -5780.86883145
entropy T*S EENTRO = 0.01388943
eigenvalues EBANDS = -565.87512335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76229538 eV
energy without entropy = -90.77618481 energy(sigma->0) = -90.76692519
--------------------------------------------------------------------------------------------------------
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 -79.6615 2 -79.6901 3 -79.7151 4 -79.6214 5 -93.1278
6 -93.0318 7 -93.1640 8 -93.2989 9 -39.5903 10 -39.6256
11 -39.6592 12 -39.6149 13 -39.8011 14 -39.6760 15 -40.6282
16 -39.7486 17 -39.6930 18 -40.7533
E-fermi : -5.6609 XC(G=0): -2.5625 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3030 2.00000
2 -23.8059 2.00000
3 -23.6989 2.00000
4 -23.1833 2.00000
5 -14.2525 2.00000
6 -13.2266 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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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.755 20.559 0.053 0.028 -0.008 -0.067 -0.035 0.010
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-0.022 0.028 0.009 -10.238 0.055 -0.012 12.645 -0.073
0.006 -0.008 -0.042 0.055 -10.345 0.056 -0.073 12.788
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total augmentation occupancy for first ion, spin component: 1
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-0.009 -0.004 0.058 -0.074 0.419 0.017 -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 335.06051 1298.87884 -493.63084 -89.61918 -83.11075 -626.40208
Hartree 990.00684 1730.65836 387.62209 -63.49135 -61.79949 -416.44503
E(xc) -204.40982 -203.92225 -205.10230 -0.06214 0.02316 -0.47597
Local -1897.85607 -3588.17331 -488.73593 152.30835 144.75606 1026.03249
n-local 15.18330 14.08108 15.45983 0.50117 -0.70820 0.01468
augment 7.29021 7.02502 8.01503 -0.03372 0.06891 0.59355
Kinetic 741.93311 735.02704 765.62609 -1.48027 1.02957 17.53865
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2588612 1.1078545 -3.2129680 -1.8771355 0.2592391 0.8562861
in kB -8.4256282 1.7749794 -5.1477445 -3.0075039 0.4153470 1.3719222
external PRESSURE = -3.9327978 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.192E+03 0.718E+02 0.494E+02 -.209E+03 -.808E+02 -.246E+01 0.173E+02 0.889E+01 0.202E-04 -.713E-03 -.201E-03
-.172E+03 -.618E+02 0.642E+02 0.183E+03 0.668E+02 -.630E+02 -.103E+02 -.507E+01 -.128E+01 0.636E-04 0.148E-03 -.909E-04
0.102E+03 0.696E+02 -.182E+03 -.103E+03 -.763E+02 0.200E+03 0.167E+01 0.636E+01 -.176E+02 -.163E-03 -.143E-03 0.319E-03
0.149E+03 -.118E+03 0.856E+02 -.167E+03 0.122E+03 -.103E+03 0.187E+02 -.403E+01 0.176E+02 -.326E-03 0.278E-03 -.332E-03
0.108E+03 0.147E+03 -.866E+01 -.109E+03 -.150E+03 0.877E+01 0.181E+01 0.308E+01 0.679E-02 0.249E-03 0.120E-03 0.526E-04
-.170E+03 0.788E+02 0.483E+02 0.174E+03 -.793E+02 -.489E+02 -.339E+01 0.238E+00 0.653E+00 -.287E-03 -.267E-03 0.415E-04
0.965E+02 -.922E+02 -.143E+03 -.965E+02 0.940E+02 0.146E+03 0.166E+00 -.166E+01 -.279E+01 0.690E-04 -.154E-03 -.134E-03
-.515E+02 -.157E+03 0.754E+02 0.562E+02 0.159E+03 -.782E+02 -.509E+01 -.169E+01 0.286E+01 -.281E-03 0.727E-04 0.487E-04
0.763E+01 0.410E+02 -.316E+02 -.756E+01 -.435E+02 0.337E+02 -.157E+00 0.245E+01 -.206E+01 0.430E-05 -.537E-04 0.238E-04
0.420E+02 0.200E+02 0.299E+02 -.442E+02 -.203E+02 -.319E+02 0.226E+01 0.331E+00 0.213E+01 -.820E-05 -.224E-04 -.129E-04
-.298E+02 0.173E+02 0.448E+02 0.310E+02 -.182E+02 -.480E+02 -.118E+01 0.705E+00 0.296E+01 0.182E-04 -.442E-04 -.597E-04
-.449E+02 0.142E+02 -.274E+02 0.473E+02 -.147E+02 0.298E+02 -.219E+01 0.484E+00 -.233E+01 0.291E-04 -.229E-04 0.369E-04
0.471E+02 -.159E+02 -.230E+02 -.502E+02 0.165E+02 0.236E+02 0.302E+01 -.567E+00 -.879E+00 -.189E-04 0.227E-05 0.455E-04
-.150E+02 -.259E+02 -.479E+02 0.169E+02 0.272E+02 0.501E+02 -.190E+01 -.141E+01 -.210E+01 0.114E-04 0.448E-04 0.644E-04
-.134E+02 -.341E+02 -.563E+01 0.171E+02 0.367E+02 0.650E+01 -.420E+01 -.223E+01 -.936E+00 -.886E-05 0.292E-04 0.502E-05
-.156E+01 -.248E+02 0.499E+02 0.105E+01 0.258E+02 -.528E+02 0.252E+00 -.980E+00 0.302E+01 -.449E-05 0.591E-04 -.501E-04
-.358E+02 -.378E+02 -.132E+02 0.373E+02 0.397E+02 0.148E+02 -.213E+01 -.183E+01 -.133E+01 -.237E-04 0.630E-04 -.168E-05
0.305E+02 -.252E+02 0.507E+01 -.345E+02 0.238E+02 -.581E+01 0.439E+01 0.213E+01 0.797E+00 0.744E-05 -.567E-05 0.978E-05
-----------------------------------------------------------------------------------------------
0.767E+00 -.136E+02 -.763E+01 0.711E-13 0.142E-13 0.115E-13 -.758E+00 0.136E+02 0.764E+01 -.649E-03 -.610E-03 -.235E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.76033 2.23834 4.86609 0.007059 0.137524 -0.076161
5.70372 4.74334 4.52775 0.044954 -0.082650 -0.069162
3.05202 3.54556 6.57121 0.096343 -0.281302 -0.029557
3.28994 5.75815 5.07443 0.876405 -0.024671 -0.114063
3.32153 2.19875 5.65746 -0.086146 -0.091841 0.114918
6.07953 3.16669 4.54235 -0.061447 -0.249304 0.038099
2.86089 5.17066 6.56817 0.153428 0.091823 -0.086515
4.84170 6.12315 4.46234 -0.407303 -0.245712 0.018482
3.38347 1.06096 6.60860 -0.085499 -0.049673 -0.007153
2.23440 2.04523 4.63980 0.095629 0.037107 0.111133
6.60729 2.83151 3.20853 0.045360 -0.209686 -0.214211
7.08248 2.94293 5.60287 0.155717 -0.049871 0.142512
1.44904 5.45048 6.94566 -0.015083 0.102489 -0.292550
3.76470 5.82107 7.55565 0.075214 -0.122097 0.118095
3.92295 8.17042 5.20839 -0.502898 0.347501 -0.067171
4.69511 6.57868 3.05229 -0.253778 -0.045851 0.090235
5.80547 7.04642 5.14532 -0.555515 0.094223 0.268144
3.24628 7.83284 5.07367 0.417559 0.641992 0.054926
-----------------------------------------------------------------------------------
total drift: 0.007610 -0.011880 0.009942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7622953756 eV
energy without entropy= -90.7761848102 energy(sigma->0) = -90.76692519
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.973 0.005 4.214
2 1.233 2.998 0.004 4.235
3 1.236 2.975 0.005 4.216
4 1.244 2.935 0.006 4.185
5 0.672 0.951 0.304 1.926
6 0.674 0.970 0.319 1.963
7 0.673 0.959 0.302 1.934
8 0.671 0.931 0.288 1.891
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.155
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.17 15.70 1.23 26.10
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): 158.697
User time (sec): 157.894
System time (sec): 0.804
Elapsed time (sec): 158.802
Maximum memory used (kb): 884472.
Average memory used (kb): N/A
Minor page faults: 120445
Major page faults: 0
Voluntary context switches: 2590