iterations/neb0_image06_iter190_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 05:21:20
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.224 0.487- 5 1.63 6 1.65
2 0.570 0.475 0.460- 6 1.62 8 1.63
3 0.305 0.354 0.654- 7 1.64 5 1.65
4 0.330 0.577 0.507- 7 1.66 8 1.70
5 0.332 0.218 0.565- 9 1.48 10 1.49 1 1.63 3 1.65
6 0.607 0.317 0.456- 11 1.48 12 1.48 2 1.62 1 1.65
7 0.287 0.517 0.655- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.485 0.613 0.446- 16 1.49 17 1.50 2 1.63 4 1.70
9 0.337 0.105 0.661- 5 1.48
10 0.224 0.203 0.465- 5 1.49
11 0.658 0.285 0.321- 6 1.48
12 0.710 0.294 0.561- 6 1.48
13 0.146 0.547 0.693- 7 1.49
14 0.378 0.580 0.754- 7 1.49
15 0.390 0.813 0.526-
16 0.469 0.659 0.306- 8 1.49
17 0.582 0.707 0.510- 8 1.50
18 0.323 0.784 0.504-
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)
0.475398620 0.223922570 0.486961020
0.569851260 0.475122360 0.459566000
0.305293650 0.353750460 0.653512790
0.329924300 0.577243900 0.507157990
0.332260390 0.217525980 0.565206230
0.607389380 0.317424700 0.456259160
0.286913890 0.516733240 0.655209700
0.484709420 0.612944200 0.446474840
0.337336970 0.105054330 0.661435140
0.223808820 0.203250330 0.464567770
0.658255680 0.285296150 0.321047140
0.709980880 0.293933450 0.560690060
0.145898680 0.547120430 0.692758820
0.378405320 0.580021010 0.754158410
0.390302310 0.813390540 0.526298040
0.469102960 0.658548780 0.305755520
0.582185770 0.707482010 0.510286040
0.323067630 0.783753410 0.503713420
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)
0.47539862 0.22392257 0.48696102
0.56985126 0.47512236 0.45956600
0.30529365 0.35375046 0.65351279
0.32992430 0.57724390 0.50715799
0.33226039 0.21752598 0.56520623
0.60738938 0.31742470 0.45625916
0.28691389 0.51673324 0.65520970
0.48470942 0.61294420 0.44647484
0.33733697 0.10505433 0.66143514
0.22380882 0.20325033 0.46456777
0.65825568 0.28529615 0.32104714
0.70998088 0.29393345 0.56069006
0.14589868 0.54712043 0.69275882
0.37840532 0.58002101 0.75415841
0.39030231 0.81339054 0.52629804
0.46910296 0.65854878 0.30575552
0.58218577 0.70748201 0.51028604
0.32306763 0.78375341 0.50371342
position of ions in cartesian coordinates (Angst):
4.75398620 2.23922570 4.86961020
5.69851260 4.75122360 4.59566000
3.05293650 3.53750460 6.53512790
3.29924300 5.77243900 5.07157990
3.32260390 2.17525980 5.65206230
6.07389380 3.17424700 4.56259160
2.86913890 5.16733240 6.55209700
4.84709420 6.12944200 4.46474840
3.37336970 1.05054330 6.61435140
2.23808820 2.03250330 4.64567770
6.58255680 2.85296150 3.21047140
7.09980880 2.93933450 5.60690060
1.45898680 5.47120430 6.92758820
3.78405320 5.80021010 7.54158410
3.90302310 8.13390540 5.26298040
4.69102960 6.58548780 3.05755520
5.82185770 7.07482010 5.10286040
3.23067630 7.83753410 5.03713420
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4064 (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) : 0.3717598E+03 (-0.1435352E+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 = 1153.43672336
-Hartree energ DENC = -2943.49025351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49044177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00870898
eigenvalues EBANDS = -271.39321243
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.75980821 eV
energy without entropy = 371.76851719 energy(sigma->0) = 371.76271120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3672905E+03 (-0.3552300E+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 = 1153.43672336
-Hartree energ DENC = -2943.49025351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49044177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00490576
eigenvalues EBANDS = -638.69736469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.46927069 eV
energy without entropy = 4.46436493 energy(sigma->0) = 4.46763544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1004600E+03 (-0.1001210E+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 = 1153.43672336
-Hartree energ DENC = -2943.49025351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49044177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01645286
eigenvalues EBANDS = -739.16889043
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99070794 eV
energy without entropy = -96.00716081 energy(sigma->0) = -95.99619223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4526347E+01 (-0.4514774E+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 = 1153.43672336
-Hartree energ DENC = -2943.49025351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49044177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02443535
eigenvalues EBANDS = -743.70321955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.51705458 eV
energy without entropy = -100.54148992 energy(sigma->0) = -100.52519969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8998793E-01 (-0.8994098E-01)
number of electron 49.9999918 magnetization
augmentation part 2.6959823 magnetization
Broyden mixing:
rms(total) = 0.22675E+01 rms(broyden)= 0.22666E+01
rms(prec ) = 0.27674E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -2943.49025351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.49044177
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02405234
eigenvalues EBANDS = -743.79282448
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.60704251 eV
energy without entropy = -100.63109486 energy(sigma->0) = -100.61505996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8582958E+01 (-0.3057168E+01)
number of electron 49.9999928 magnetization
augmentation part 2.1312414 magnetization
Broyden mixing:
rms(total) = 0.11858E+01 rms(broyden)= 0.11855E+01
rms(prec ) = 0.13172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1962
1.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3045.18879695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.22307908
PAW double counting = 3156.26700908 -3094.64823936
entropy T*S EENTRO = 0.02065067
eigenvalues EBANDS = -638.76966114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.02408406 eV
energy without entropy = -92.04473473 energy(sigma->0) = -92.03096761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8380444E+00 (-0.1747986E+00)
number of electron 49.9999929 magnetization
augmentation part 2.0409989 magnetization
Broyden mixing:
rms(total) = 0.48054E+00 rms(broyden)= 0.48047E+00
rms(prec ) = 0.58518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2740
1.1231 1.4249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3072.35572257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37515542
PAW double counting = 4877.22478666 -4815.73646091
entropy T*S EENTRO = 0.01794894
eigenvalues EBANDS = -612.78362175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.18603965 eV
energy without entropy = -91.20398859 energy(sigma->0) = -91.19202263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3771305E+00 (-0.5457271E-01)
number of electron 49.9999928 magnetization
augmentation part 2.0628952 magnetization
Broyden mixing:
rms(total) = 0.16539E+00 rms(broyden)= 0.16538E+00
rms(prec ) = 0.22633E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4702
2.1908 1.1098 1.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3087.94484973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62175576
PAW double counting = 5625.20592304 -5563.72184783
entropy T*S EENTRO = 0.01559046
eigenvalues EBANDS = -598.05735546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80890919 eV
energy without entropy = -90.82449966 energy(sigma->0) = -90.81410601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8886920E-01 (-0.1279394E-01)
number of electron 49.9999929 magnetization
augmentation part 2.0641416 magnetization
Broyden mixing:
rms(total) = 0.42039E-01 rms(broyden)= 0.42017E-01
rms(prec ) = 0.86769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5410
2.3941 1.0928 1.0928 1.5842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3104.29323486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63197640
PAW double counting = 5931.42894816 -5870.00187082
entropy T*S EENTRO = 0.01495353
eigenvalues EBANDS = -582.57268696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72003999 eV
energy without entropy = -90.73499353 energy(sigma->0) = -90.72502450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1003984E-01 (-0.3802797E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0552781 magnetization
Broyden mixing:
rms(total) = 0.28710E-01 rms(broyden)= 0.28700E-01
rms(prec ) = 0.54008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6662
2.5289 2.5289 0.9592 1.1570 1.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3113.59221450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.99250562
PAW double counting = 5948.35540570 -5886.93981375
entropy T*S EENTRO = 0.01513342
eigenvalues EBANDS = -573.61289121
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71000016 eV
energy without entropy = -90.72513358 energy(sigma->0) = -90.71504463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4388531E-02 (-0.1023773E-02)
number of electron 49.9999929 magnetization
augmentation part 2.0613878 magnetization
Broyden mixing:
rms(total) = 0.15139E-01 rms(broyden)= 0.15131E-01
rms(prec ) = 0.30481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6092
2.7134 1.9515 1.6946 0.9706 1.1626 1.1626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3116.11263207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94600791
PAW double counting = 5865.02056103 -5803.56085657
entropy T*S EENTRO = 0.01523300
eigenvalues EBANDS = -571.09457655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71438869 eV
energy without entropy = -90.72962168 energy(sigma->0) = -90.71946635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2579426E-02 (-0.2266383E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0597381 magnetization
Broyden mixing:
rms(total) = 0.83932E-02 rms(broyden)= 0.83920E-02
rms(prec ) = 0.19163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7821
3.6287 2.5011 2.0909 1.1371 1.1371 0.9628 1.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3118.77634776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04569237
PAW double counting = 5890.22022232 -5828.76299335
entropy T*S EENTRO = 0.01508348
eigenvalues EBANDS = -568.53049973
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.71696811 eV
energy without entropy = -90.73205159 energy(sigma->0) = -90.72199594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.4116975E-02 (-0.1675876E-03)
number of electron 49.9999929 magnetization
augmentation part 2.0595703 magnetization
Broyden mixing:
rms(total) = 0.58383E-02 rms(broyden)= 0.58365E-02
rms(prec ) = 0.10443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7242
3.5880 2.3572 2.3572 0.9403 1.1337 1.1337 1.1418 1.1418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3120.60957104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05271297
PAW double counting = 5881.00125357 -5819.53576797
entropy T*S EENTRO = 0.01503496
eigenvalues EBANDS = -566.71662214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72108509 eV
energy without entropy = -90.73612005 energy(sigma->0) = -90.72609674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.3258480E-02 (-0.9358655E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0596888 magnetization
Broyden mixing:
rms(total) = 0.41809E-02 rms(broyden)= 0.41782E-02
rms(prec ) = 0.71026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8896
5.3727 2.6738 2.2569 1.5242 1.1057 1.1057 0.9176 1.0249 1.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3121.12572303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05728174
PAW double counting = 5885.54889605 -5824.08591360
entropy T*S EENTRO = 0.01521934
eigenvalues EBANDS = -566.20597863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72434357 eV
energy without entropy = -90.73956290 energy(sigma->0) = -90.72941668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.1917289E-02 (-0.3696798E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0588545 magnetization
Broyden mixing:
rms(total) = 0.39514E-02 rms(broyden)= 0.39503E-02
rms(prec ) = 0.56291E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8726
5.7996 2.7466 2.2843 1.8344 1.1185 1.1185 0.9577 0.9577 0.9543 0.9543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3121.49484688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.06204619
PAW double counting = 5889.60703850 -5828.14642716
entropy T*S EENTRO = 0.01520372
eigenvalues EBANDS = -565.84114978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72626086 eV
energy without entropy = -90.74146457 energy(sigma->0) = -90.73132876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1121750E-02 (-0.3080174E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0588567 magnetization
Broyden mixing:
rms(total) = 0.15647E-02 rms(broyden)= 0.15622E-02
rms(prec ) = 0.26119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9870
6.7952 3.1692 2.5670 1.9510 1.1628 1.1628 1.1838 0.9693 0.8993 0.9982
0.9982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3121.49740763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05724439
PAW double counting = 5888.02197764 -5826.56047570
entropy T*S EENTRO = 0.01512315
eigenvalues EBANDS = -565.83571901
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72738261 eV
energy without entropy = -90.74250576 energy(sigma->0) = -90.73242366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.8080683E-03 (-0.1250588E-04)
number of electron 49.9999929 magnetization
augmentation part 2.0593226 magnetization
Broyden mixing:
rms(total) = 0.15876E-02 rms(broyden)= 0.15871E-02
rms(prec ) = 0.20786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9802
7.0002 3.4914 2.5368 2.1493 1.5423 1.1370 1.1370 0.9281 0.9947 0.9947
0.9252 0.9252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3121.40220335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05134290
PAW double counting = 5887.00845937 -5825.54588902
entropy T*S EENTRO = 0.01511482
eigenvalues EBANDS = -565.92688996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72819068 eV
energy without entropy = -90.74330550 energy(sigma->0) = -90.73322895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2642167E-03 (-0.2011882E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0593034 magnetization
Broyden mixing:
rms(total) = 0.10857E-02 rms(broyden)= 0.10856E-02
rms(prec ) = 0.13989E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0964
7.6073 4.3092 2.7657 2.4049 1.8474 1.0037 1.0037 1.1559 1.1559 1.0633
1.0633 0.9366 0.9366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3121.37641915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.04972307
PAW double counting = 5885.72688034 -5824.26395692
entropy T*S EENTRO = 0.01512524
eigenvalues EBANDS = -565.95168204
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72845489 eV
energy without entropy = -90.74358014 energy(sigma->0) = -90.73349664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.1437708E-03 (-0.3699864E-05)
number of electron 49.9999929 magnetization
augmentation part 2.0590532 magnetization
Broyden mixing:
rms(total) = 0.37478E-03 rms(broyden)= 0.37377E-03
rms(prec ) = 0.51141E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9546
7.5974 4.3113 2.7486 2.4139 1.8484 1.0033 1.0033 1.1547 1.1547 1.0620
1.0620 0.9375 0.9375 0.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3121.37177035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05034456
PAW double counting = 5886.45744949 -5824.99470904
entropy T*S EENTRO = 0.01515007
eigenvalues EBANDS = -565.95693795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72859866 eV
energy without entropy = -90.74374873 energy(sigma->0) = -90.73364868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.6624335E-05 (-0.3898487E-06)
number of electron 49.9999929 magnetization
augmentation part 2.0590532 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1153.43672336
-Hartree energ DENC = -3121.36673843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.05006283
PAW double counting = 5886.36995272 -5824.90716325
entropy T*S EENTRO = 0.01514693
eigenvalues EBANDS = -565.96174065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72860529 eV
energy without entropy = -90.74375222 energy(sigma->0) = -90.73365426
--------------------------------------------------------------------------------------------------------
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 -79.6894 2 -79.7218 3 -79.6562 4 -79.5982 5 -93.0810
6 -93.0742 7 -93.1401 8 -93.2814 9 -39.6347 10 -39.6371
11 -39.6429 12 -39.6278 13 -39.7712 14 -39.6386 15 -40.6161
16 -39.7464 17 -39.6586 18 -40.7338
E-fermi : -5.6800 XC(G=0): -2.5530 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3295 2.00000
2 -23.7916 2.00000
3 -23.7333 2.00000
4 -23.1809 2.00000
5 -14.2726 2.00000
6 -13.2226 2.00000
7 -12.8468 2.00000
8 -11.0915 2.00000
9 -10.6838 2.00000
10 -9.7471 2.00000
11 -9.5883 2.00000
12 -9.3034 2.00000
13 -9.1784 2.00000
14 -8.8795 2.00000
15 -8.6565 2.00000
16 -8.4078 2.00000
17 -8.2047 2.00000
18 -7.5553 2.00000
19 -7.4209 2.00000
20 -7.1829 2.00000
21 -7.0245 2.00000
22 -6.4976 2.00000
23 -6.2207 2.00089
24 -6.1074 2.01003
25 -5.8369 1.97186
26 0.1605 0.00000
27 0.2548 0.00000
28 0.4547 0.00000
29 0.6215 0.00000
30 0.8673 0.00000
31 1.3175 0.00000
32 1.4033 0.00000
33 1.4694 0.00000
34 1.5972 0.00000
35 1.6217 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3299 2.00000
2 -23.7921 2.00000
3 -23.7338 2.00000
4 -23.1814 2.00000
5 -14.2728 2.00000
6 -13.2229 2.00000
7 -12.8473 2.00000
8 -11.0921 2.00000
9 -10.6836 2.00000
10 -9.7456 2.00000
11 -9.5891 2.00000
12 -9.3064 2.00000
13 -9.1793 2.00000
14 -8.8797 2.00000
15 -8.6563 2.00000
16 -8.4082 2.00000
17 -8.2045 2.00000
18 -7.5563 2.00000
19 -7.4220 2.00000
20 -7.1840 2.00000
21 -7.0252 2.00000
22 -6.4989 2.00000
23 -6.2211 2.00088
24 -6.1065 2.01019
25 -5.8414 1.98347
26 0.2187 0.00000
27 0.3577 0.00000
28 0.4380 0.00000
29 0.7217 0.00000
30 0.8147 0.00000
31 1.0738 0.00000
32 1.4070 0.00000
33 1.4936 0.00000
34 1.5677 0.00000
35 1.6914 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3300 2.00000
2 -23.7921 2.00000
3 -23.7338 2.00000
4 -23.1813 2.00000
5 -14.2711 2.00000
6 -13.2240 2.00000
7 -12.8522 2.00000
8 -11.0818 2.00000
9 -10.6621 2.00000
10 -9.8105 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
1 -24.3300 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.679 -16.761 -0.040 -0.023 0.007 0.051 0.029 -0.009
-16.761 20.567 0.051 0.030 -0.009 -0.065 -0.037 0.011
-0.040 0.051 -10.252 0.010 -0.044 12.664 -0.013 0.059
-0.023 0.030 0.010 -10.242 0.054 -0.013 12.651 -0.072
0.007 -0.009 -0.044 0.054 -10.351 0.059 -0.072 12.796
0.051 -0.065 12.664 -0.013 0.059 -15.563 0.017 -0.079
0.029 -0.037 -0.013 12.651 -0.072 0.017 -15.545 0.096
-0.009 0.011 0.059 -0.072 12.796 -0.079 0.096 -15.740
total augmentation occupancy for first ion, spin component: 1
3.018 0.577 0.143 0.083 -0.029 0.058 0.033 -0.011
0.577 0.141 0.132 0.075 -0.022 0.027 0.015 -0.005
0.143 0.132 2.277 -0.027 0.088 0.286 -0.015 0.061
0.083 0.075 -0.027 2.277 -0.104 -0.015 0.276 -0.073
-0.029 -0.022 0.088 -0.104 2.480 0.061 -0.073 0.422
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0.033 0.015 -0.015 0.276 -0.073 -0.005 0.039 -0.020
-0.011 -0.005 0.061 -0.073 0.422 0.017 -0.020 0.080
------------------------ 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 350.74634 1320.00736 -517.31909 -84.43201 -83.78930 -616.30632
Hartree 1002.66502 1748.74467 369.96205 -60.87690 -60.41261 -410.64375
E(xc) -204.51093 -204.01080 -205.18974 -0.06982 0.03891 -0.44386
Local -1926.32852 -3627.52861 -447.07426 144.42324 144.13763 1011.14576
n-local 15.41128 14.13684 15.11050 0.73615 -1.14329 -0.00853
augment 7.31824 7.03568 8.06571 -0.07566 0.11721 0.54391
Kinetic 742.42861 735.19605 766.31005 -1.56595 1.38916 16.18816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.7369093 1.1142397 -2.6017175 -1.8609457 0.3377034 0.4753700
in kB -7.5893686 1.7852096 -4.1684128 -2.9815650 0.5410607 0.7616270
external PRESSURE = -3.3241906 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
-----------------------------------------------------------------------------------------------
-.495E+02 0.192E+03 0.750E+02 0.525E+02 -.209E+03 -.845E+02 -.262E+01 0.166E+02 0.939E+01 -.629E-03 -.600E-03 0.321E-03
-.176E+03 -.614E+02 0.537E+02 0.186E+03 0.662E+02 -.499E+02 -.102E+02 -.501E+01 -.390E+01 0.995E-03 -.250E-03 0.242E-03
0.106E+03 0.680E+02 -.180E+03 -.108E+03 -.739E+02 0.196E+03 0.167E+01 0.585E+01 -.165E+02 0.238E-03 -.948E-03 0.131E-02
0.151E+03 -.120E+03 0.861E+02 -.169E+03 0.124E+03 -.104E+03 0.188E+02 -.463E+01 0.175E+02 -.146E-02 -.941E-03 0.528E-04
0.108E+03 0.151E+03 -.104E+02 -.110E+03 -.154E+03 0.104E+02 0.170E+01 0.267E+01 0.320E+00 -.119E-02 0.122E-02 0.175E-02
-.171E+03 0.787E+02 0.499E+02 0.175E+03 -.791E+02 -.507E+02 -.328E+01 0.110E+00 0.766E+00 0.558E-03 0.172E-02 -.257E-03
0.980E+02 -.895E+02 -.145E+03 -.979E+02 0.915E+02 0.148E+03 -.691E-02 -.212E+01 -.252E+01 -.809E-04 -.196E-02 0.811E-03
-.539E+02 -.157E+03 0.801E+02 0.583E+02 0.159E+03 -.830E+02 -.481E+01 -.156E+01 0.285E+01 0.129E-02 -.512E-03 -.290E-03
0.786E+01 0.408E+02 -.320E+02 -.779E+01 -.433E+02 0.341E+02 -.124E+00 0.244E+01 -.211E+01 -.613E-04 -.215E-03 0.238E-03
0.424E+02 0.201E+02 0.301E+02 -.447E+02 -.204E+02 -.323E+02 0.232E+01 0.296E+00 0.216E+01 -.161E-03 -.554E-05 -.465E-04
-.293E+02 0.166E+02 0.453E+02 0.305E+02 -.175E+02 -.484E+02 -.111E+01 0.675E+00 0.295E+01 0.187E-03 -.255E-04 -.374E-03
-.450E+02 0.145E+02 -.266E+02 0.473E+02 -.151E+02 0.290E+02 -.222E+01 0.492E+00 -.226E+01 0.235E-03 0.632E-04 0.241E-03
0.470E+02 -.162E+02 -.230E+02 -.500E+02 0.169E+02 0.236E+02 0.299E+01 -.626E+00 -.864E+00 -.237E-03 -.262E-04 0.239E-03
-.151E+02 -.255E+02 -.485E+02 0.171E+02 0.267E+02 0.507E+02 -.192E+01 -.137E+01 -.210E+01 0.141E-03 0.140E-03 0.287E-03
-.132E+02 -.341E+02 -.889E+01 0.168E+02 0.365E+02 0.103E+02 -.415E+01 -.196E+01 -.151E+01 0.171E-03 0.312E-03 0.130E-03
-.166E+01 -.246E+02 0.501E+02 0.116E+01 0.254E+02 -.531E+02 0.280E+00 -.101E+01 0.302E+01 0.106E-03 0.184E-03 -.406E-03
-.359E+02 -.382E+02 -.115E+02 0.375E+02 0.402E+02 0.130E+02 -.215E+01 -.187E+01 -.122E+01 0.166E-03 0.224E-03 0.895E-04
0.308E+02 -.263E+02 0.812E+01 -.347E+02 0.251E+02 -.934E+01 0.436E+01 0.188E+01 0.137E+01 -.124E-03 0.204E-03 0.196E-04
-----------------------------------------------------------------------------------------------
0.494E+00 -.108E+02 -.732E+01 -.639E-13 0.181E-12 0.355E-14 -.482E+00 0.108E+02 0.734E+01 0.141E-03 -.141E-02 0.437E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75399 2.23923 4.86961 0.325172 0.073233 -0.192730
5.69851 4.75122 4.59566 0.150389 -0.175549 -0.125182
3.05294 3.53750 6.53513 -0.010424 -0.029621 0.136699
3.29924 5.77244 5.07158 0.774759 -0.064865 -0.197473
3.32260 2.17526 5.65206 -0.229702 0.103823 0.235800
6.07389 3.17425 4.56259 0.007457 -0.316536 -0.029811
2.86914 5.16733 6.55210 0.141412 -0.072285 0.012277
4.84709 6.12944 4.46475 -0.374990 -0.088818 0.020501
3.37337 1.05054 6.61435 -0.050586 -0.103996 0.017995
2.23809 2.03250 4.64568 -0.017684 -0.058145 -0.030968
6.58256 2.85296 3.21047 0.016225 -0.140286 -0.108733
7.09981 2.93933 5.60690 0.051376 -0.067850 0.071222
1.45899 5.47120 6.92759 0.031099 0.043650 -0.279642
3.78405 5.80021 7.54158 0.055646 -0.139093 0.133262
3.90302 8.13391 5.26298 -0.510003 0.418703 -0.140520
4.69103 6.58549 3.05756 -0.227859 -0.135704 0.013794
5.82186 7.07482 5.10286 -0.573114 0.092726 0.322129
3.23068 7.83753 5.03713 0.440828 0.660611 0.141380
-----------------------------------------------------------------------------------
total drift: 0.011256 -0.002520 0.019332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7286052870 eV
energy without entropy= -90.7437522172 energy(sigma->0) = -90.73365426
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.219
2 1.233 2.999 0.004 4.236
3 1.235 2.977 0.005 4.216
4 1.244 2.941 0.006 4.191
5 0.673 0.961 0.311 1.945
6 0.673 0.966 0.317 1.956
7 0.673 0.958 0.302 1.933
8 0.671 0.936 0.292 1.900
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.151 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 0.152 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 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 150.737
User time (sec): 149.985
System time (sec): 0.752
Elapsed time (sec): 151.266
Maximum memory used (kb): 882180.
Average memory used (kb): N/A
Minor page faults: 151800
Major page faults: 0
Voluntary context switches: 3840