./iterations/neb0_image01_iter269_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 09:03:29
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 0.462 0.260 0.480- 6 1.64 5 1.64
2 0.554 0.478 0.350- 6 1.64 8 1.65
3 0.322 0.368 0.685- 5 1.64 7 1.65
4 0.273 0.631 0.620- 18 0.97 7 1.65
5 0.327 0.249 0.573- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.595 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.732- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.541 0.642 0.359- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.333 0.118 0.644- 5 1.49
10 0.208 0.257 0.484- 5 1.49
11 0.662 0.252 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.745- 7 1.49
14 0.320 0.549 0.860- 7 1.49
15 0.408 0.682 0.304- 8 1.49
16 0.651 0.705 0.281- 8 1.49
17 0.552 0.688 0.501- 8 1.50
18 0.359 0.676 0.617- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.462079820 0.259949010 0.480145220
0.553500060 0.478495790 0.349775250
0.321741730 0.368282460 0.685402010
0.273322610 0.630745280 0.619503620
0.327185260 0.248506440 0.572822510
0.594759250 0.339261150 0.426333410
0.253845940 0.510992850 0.732023530
0.540783970 0.642372140 0.358681150
0.332976030 0.118266680 0.644142540
0.207810440 0.257298150 0.484006950
0.661712850 0.251833280 0.326821040
0.682694610 0.372254710 0.542369770
0.106885930 0.493551370 0.745297940
0.320298860 0.548534840 0.860164700
0.408463000 0.682496360 0.303972380
0.651424150 0.705253810 0.281247600
0.551662830 0.688216090 0.501246700
0.358938570 0.676207280 0.617101590
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)
0.46207982 0.25994901 0.48014522
0.55350006 0.47849579 0.34977525
0.32174173 0.36828246 0.68540201
0.27332261 0.63074528 0.61950362
0.32718526 0.24850644 0.57282251
0.59475925 0.33926115 0.42633341
0.25384594 0.51099285 0.73202353
0.54078397 0.64237214 0.35868115
0.33297603 0.11826668 0.64414254
0.20781044 0.25729815 0.48400695
0.66171285 0.25183328 0.32682104
0.68269461 0.37225471 0.54236977
0.10688593 0.49355137 0.74529794
0.32029886 0.54853484 0.86016470
0.40846300 0.68249636 0.30397238
0.65142415 0.70525381 0.28124760
0.55166283 0.68821609 0.50124670
0.35893857 0.67620728 0.61710159
position of ions in cartesian coordinates (Angst):
4.62079820 2.59949010 4.80145220
5.53500060 4.78495790 3.49775250
3.21741730 3.68282460 6.85402010
2.73322610 6.30745280 6.19503620
3.27185260 2.48506440 5.72822510
5.94759250 3.39261150 4.26333410
2.53845940 5.10992850 7.32023530
5.40783970 6.42372140 3.58681150
3.32976030 1.18266680 6.44142540
2.07810440 2.57298150 4.84006950
6.61712850 2.51833280 3.26821040
6.82694610 3.72254710 5.42369770
1.06885930 4.93551370 7.45297940
3.20298860 5.48534840 8.60164700
4.08463000 6.82496360 3.03972380
6.51424150 7.05253810 2.81247600
5.51662830 6.88216090 5.01246700
3.58938570 6.76207280 6.17101590
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1347
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 : 632
total energy-change (2. order) : 0.3626617E+03 (-0.1432970E+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 = 838.02870580
-Hartree energ DENC = -2632.72291509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84026283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00996413
eigenvalues EBANDS = -275.21916724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.66166842 eV
energy without entropy = 362.65170429 energy(sigma->0) = 362.65834704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.3586586E+03 (-0.3445072E+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 = 838.02870580
-Hartree energ DENC = -2632.72291509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84026283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00164220
eigenvalues EBANDS = -633.86945955
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.00305418 eV
energy without entropy = 4.00141197 energy(sigma->0) = 4.00250678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9957664E+02 (-0.9922106E+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 = 838.02870580
-Hartree energ DENC = -2632.72291509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84026283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02205951
eigenvalues EBANDS = -733.46652065
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.57358962 eV
energy without entropy = -95.59564913 energy(sigma->0) = -95.58094279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4652669E+01 (-0.4640387E+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 = 838.02870580
-Hartree energ DENC = -2632.72291509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84026283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03095851
eigenvalues EBANDS = -738.12808886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22625882 eV
energy without entropy = -100.25721733 energy(sigma->0) = -100.23657832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8941989E-01 (-0.8937903E-01)
number of electron 50.0000169 magnetization
augmentation part 2.6705544 magnetization
Broyden mixing:
rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01
rms(prec ) = 0.27300E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2632.72291509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84026283
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03053014
eigenvalues EBANDS = -738.21708038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31567871 eV
energy without entropy = -100.34620885 energy(sigma->0) = -100.32585543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8617930E+01 (-0.3094296E+01)
number of electron 50.0000144 magnetization
augmentation part 2.1070115 magnetization
Broyden mixing:
rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2735.70025216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60731511
PAW double counting = 3102.10994670 -3040.51978542
entropy T*S EENTRO = 0.02034707
eigenvalues EBANDS = -631.87917723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69774894 eV
energy without entropy = -91.71809600 energy(sigma->0) = -91.70453129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8046200E+00 (-0.1840217E+00)
number of electron 50.0000141 magnetization
augmentation part 2.0199295 magnetization
Broyden mixing:
rms(total) = 0.48383E+00 rms(broyden)= 0.48376E+00
rms(prec ) = 0.58952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2601
1.1430 1.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2761.75079632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68921972
PAW double counting = 4721.57184708 -4660.08865850
entropy T*S EENTRO = 0.01913800
eigenvalues EBANDS = -606.99773587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89312890 eV
energy without entropy = -90.91226690 energy(sigma->0) = -90.89950823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3778562E+00 (-0.5529283E-01)
number of electron 50.0000142 magnetization
augmentation part 2.0436013 magnetization
Broyden mixing:
rms(total) = 0.16856E+00 rms(broyden)= 0.16854E+00
rms(prec ) = 0.22850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.2074 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2776.55885328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.92033487
PAW double counting = 5429.24329289 -5367.75961184
entropy T*S EENTRO = 0.01857478
eigenvalues EBANDS = -593.04286716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51527274 eV
energy without entropy = -90.53384752 energy(sigma->0) = -90.52146433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8469472E-01 (-0.1358411E-01)
number of electron 50.0000142 magnetization
augmentation part 2.0466142 magnetization
Broyden mixing:
rms(total) = 0.42609E-01 rms(broyden)= 0.42586E-01
rms(prec ) = 0.84174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5257
2.3798 1.1066 1.1066 1.5099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2792.57337528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95920466
PAW double counting = 5741.02845875 -5679.60075214
entropy T*S EENTRO = 0.01815792
eigenvalues EBANDS = -577.92612892
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43057802 eV
energy without entropy = -90.44873595 energy(sigma->0) = -90.43663067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.4920408E-02 (-0.4558459E-02)
number of electron 50.0000142 magnetization
augmentation part 2.0356177 magnetization
Broyden mixing:
rms(total) = 0.31675E-01 rms(broyden)= 0.31661E-01
rms(prec ) = 0.53563E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
2.2849 2.2849 0.9091 1.1153 1.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2801.26544408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32773132
PAW double counting = 5777.23029034 -5715.81602356
entropy T*S EENTRO = 0.01795205
eigenvalues EBANDS = -569.58402068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42565762 eV
energy without entropy = -90.44360967 energy(sigma->0) = -90.43164163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3782169E-02 (-0.6518018E-03)
number of electron 50.0000142 magnetization
augmentation part 2.0378109 magnetization
Broyden mixing:
rms(total) = 0.14002E-01 rms(broyden)= 0.14000E-01
rms(prec ) = 0.32298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.6786 1.9422 1.0430 1.1517 1.2350 1.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2802.17274244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27704355
PAW double counting = 5725.25190978 -5663.80524808
entropy T*S EENTRO = 0.01766618
eigenvalues EBANDS = -568.66192577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42943979 eV
energy without entropy = -90.44710596 energy(sigma->0) = -90.43532851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3616312E-02 (-0.7408927E-03)
number of electron 50.0000142 magnetization
augmentation part 2.0426984 magnetization
Broyden mixing:
rms(total) = 0.13389E-01 rms(broyden)= 0.13378E-01
rms(prec ) = 0.23401E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5138
2.6085 2.6085 0.9539 1.1228 1.1228 1.0903 1.0903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2804.49955540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34366442
PAW double counting = 5722.39821466 -5660.93764641
entropy T*S EENTRO = 0.01730992
eigenvalues EBANDS = -566.41890028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43305610 eV
energy without entropy = -90.45036601 energy(sigma->0) = -90.43882607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2579269E-02 (-0.1747720E-03)
number of electron 50.0000142 magnetization
augmentation part 2.0409868 magnetization
Broyden mixing:
rms(total) = 0.75490E-02 rms(broyden)= 0.75475E-02
rms(prec ) = 0.14580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6471
3.3070 2.5912 2.0114 0.9259 1.0858 1.0858 1.0849 1.0849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2805.41214975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33391028
PAW double counting = 5704.50212293 -5643.04026452
entropy T*S EENTRO = 0.01736002
eigenvalues EBANDS = -565.50047133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43563537 eV
energy without entropy = -90.45299539 energy(sigma->0) = -90.44142204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3037509E-02 (-0.1298501E-03)
number of electron 50.0000142 magnetization
augmentation part 2.0397804 magnetization
Broyden mixing:
rms(total) = 0.59944E-02 rms(broyden)= 0.59915E-02
rms(prec ) = 0.93325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7132
4.4116 2.4471 2.3796 1.1361 1.1361 1.0510 0.8991 0.9789 0.9789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2806.80044309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36668735
PAW double counting = 5713.46615404 -5652.00462247
entropy T*S EENTRO = 0.01726407
eigenvalues EBANDS = -564.14756977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43867288 eV
energy without entropy = -90.45593695 energy(sigma->0) = -90.44442757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1967654E-02 (-0.3733165E-04)
number of electron 50.0000142 magnetization
augmentation part 2.0386802 magnetization
Broyden mixing:
rms(total) = 0.47083E-02 rms(broyden)= 0.47071E-02
rms(prec ) = 0.69021E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7783
5.1728 2.6455 2.3696 1.4656 1.0687 1.0687 1.0735 1.0735 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2807.34772968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38294220
PAW double counting = 5719.16076732 -5657.70253020
entropy T*S EENTRO = 0.01717158
eigenvalues EBANDS = -563.61511875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44064053 eV
energy without entropy = -90.45781211 energy(sigma->0) = -90.44636439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1503070E-02 (-0.8650539E-04)
number of electron 50.0000142 magnetization
augmentation part 2.0407515 magnetization
Broyden mixing:
rms(total) = 0.36067E-02 rms(broyden)= 0.36022E-02
rms(prec ) = 0.49780E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8836
6.0935 3.0146 2.5710 1.8544 1.0182 1.0182 1.1340 1.1340 1.0738 0.9313
0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2807.25348184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36642028
PAW double counting = 5713.35435530 -5651.89138789
entropy T*S EENTRO = 0.01711971
eigenvalues EBANDS = -563.69902615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44214360 eV
energy without entropy = -90.45926331 energy(sigma->0) = -90.44785017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.7096938E-03 (-0.1257327E-04)
number of electron 50.0000142 magnetization
augmentation part 2.0407411 magnetization
Broyden mixing:
rms(total) = 0.27200E-02 rms(broyden)= 0.27198E-02
rms(prec ) = 0.34361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8777
6.5184 3.0946 2.4938 2.1746 1.0364 1.0364 1.1420 1.1420 1.0545 0.8876
0.9758 0.9758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2807.30694119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36577803
PAW double counting = 5715.09204072 -5653.62930595
entropy T*S EENTRO = 0.01715046
eigenvalues EBANDS = -563.64543237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44285329 eV
energy without entropy = -90.46000376 energy(sigma->0) = -90.44857011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.2716026E-03 (-0.1235970E-04)
number of electron 50.0000142 magnetization
augmentation part 2.0403819 magnetization
Broyden mixing:
rms(total) = 0.87971E-03 rms(broyden)= 0.87720E-03
rms(prec ) = 0.12050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9410
7.0021 3.4754 2.4671 2.4671 1.6478 1.0513 1.0513 1.1559 1.1559 1.0042
1.0042 0.8753 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2807.27754177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36371213
PAW double counting = 5715.81995535 -5654.35707617
entropy T*S EENTRO = 0.01715836
eigenvalues EBANDS = -563.67318979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44312490 eV
energy without entropy = -90.46028325 energy(sigma->0) = -90.44884435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1500438E-03 (-0.2690206E-05)
number of electron 50.0000142 magnetization
augmentation part 2.0400584 magnetization
Broyden mixing:
rms(total) = 0.62080E-03 rms(broyden)= 0.62026E-03
rms(prec ) = 0.78937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9549
7.2742 4.1174 2.7104 2.2252 1.8881 1.0371 1.0371 1.1327 1.1327 1.0830
1.0830 0.9608 0.8435 0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2807.29918955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36556654
PAW double counting = 5717.47967508 -5656.01739460
entropy T*S EENTRO = 0.01714763
eigenvalues EBANDS = -563.65293703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44327494 eV
energy without entropy = -90.46042257 energy(sigma->0) = -90.44899082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.3441179E-04 (-0.5087850E-06)
number of electron 50.0000142 magnetization
augmentation part 2.0399761 magnetization
Broyden mixing:
rms(total) = 0.78387E-03 rms(broyden)= 0.78380E-03
rms(prec ) = 0.96322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9536
7.5540 4.1847 2.5842 2.0751 2.0751 1.5930 1.0605 1.0605 1.1762 1.1762
1.0878 1.0878 0.8810 0.8543 0.8543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2807.30788844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36624746
PAW double counting = 5717.65868133 -5656.19656909
entropy T*S EENTRO = 0.01715472
eigenvalues EBANDS = -563.64479231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44330935 eV
energy without entropy = -90.46046407 energy(sigma->0) = -90.44902759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3269203E-04 (-0.5863488E-06)
number of electron 50.0000142 magnetization
augmentation part 2.0400059 magnetization
Broyden mixing:
rms(total) = 0.43562E-03 rms(broyden)= 0.43554E-03
rms(prec ) = 0.55794E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9574
7.6598 4.5388 2.7728 2.7728 2.1163 1.5862 1.0436 1.0436 1.0721 1.0721
1.0818 1.0818 0.8708 0.8708 0.8989 0.8366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2807.29154684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36554386
PAW double counting = 5716.31041972 -5654.84831798
entropy T*S EENTRO = 0.01715317
eigenvalues EBANDS = -563.66045097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44334204 eV
energy without entropy = -90.46049522 energy(sigma->0) = -90.44905977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9843466E-05 (-0.6218807E-06)
number of electron 50.0000142 magnetization
augmentation part 2.0400059 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.02870580
-Hartree energ DENC = -2807.28108750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36499663
PAW double counting = 5716.03141505 -5654.56914832
entropy T*S EENTRO = 0.01714654
eigenvalues EBANDS = -563.67053127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44335189 eV
energy without entropy = -90.46049842 energy(sigma->0) = -90.44906740
--------------------------------------------------------------------------------------------------------
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 -79.7020 2 -79.6998 3 -79.6488 4 -79.6350 5 -93.1200
6 -93.1117 7 -92.9781 8 -92.8621 9 -39.6519 10 -39.6371
11 -39.6510 12 -39.6319 13 -39.6263 14 -39.6058 15 -39.7810
16 -39.7934 17 -39.9232 18 -43.9390
E-fermi : -5.8232 XC(G=0): -2.6586 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2095 2.00000
2 -24.0198 2.00000
3 -23.6712 2.00000
4 -23.3491 2.00000
5 -14.1086 2.00000
6 -13.3618 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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-16.766 20.574 0.042 0.024 -0.001 -0.054 -0.030 0.001
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-0.019 0.024 0.018 -10.260 0.067 -0.024 12.675 -0.090
0.001 -0.001 -0.041 0.067 -10.345 0.055 -0.090 12.788
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total augmentation occupancy for first ion, spin component: 1
3.023 0.580 0.115 0.063 -0.001 0.046 0.026 -0.001
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0.115 0.108 2.266 -0.036 0.084 0.275 -0.025 0.056
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-0.001 -0.000 0.056 -0.092 0.410 0.016 -0.026 0.077
------------------------ 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 -23.32695 855.37126 5.98237 -24.00968 -92.59039 -593.98200
Hartree 709.98212 1309.60842 787.69870 -39.08820 -52.65307 -425.17886
E(xc) -204.11211 -203.57563 -204.34425 0.11075 -0.08514 -0.32569
Local -1261.39663 -2722.86906 -1386.85149 72.08716 140.85376 1006.11784
n-local 17.09193 16.71648 15.76255 0.40477 -0.42253 -0.22018
augment 6.89646 6.66012 8.13146 -0.61952 0.25753 0.47875
Kinetic 744.24802 727.65459 762.85448 -8.84065 4.38036 13.00664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0841045 -2.9007766 -3.2331366 0.0446214 -0.2594823 -0.1035026
in kB -4.9412823 -4.6475585 -5.1800581 0.0714914 -0.4157367 -0.1658295
external PRESSURE = -4.9229663 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
-----------------------------------------------------------------------------------------------
-.265E+02 0.160E+03 0.558E+02 0.268E+02 -.173E+03 -.635E+02 -.333E+00 0.136E+02 0.771E+01 -.298E-03 -.115E-02 0.161E-03
-.492E+02 -.337E+02 0.143E+03 0.437E+02 0.283E+02 -.160E+03 0.557E+01 0.546E+01 0.172E+02 0.659E-03 0.588E-03 -.779E-03
0.132E+02 0.647E+02 -.145E+03 -.122E+01 -.689E+02 0.159E+03 -.119E+02 0.414E+01 -.133E+02 -.261E-03 -.256E-03 0.384E-03
0.100E+03 -.157E+03 0.382E+02 -.132E+03 0.162E+03 -.589E+02 0.319E+02 -.488E+01 0.208E+02 -.128E-02 0.965E-03 -.197E-03
0.104E+03 0.136E+03 0.143E+01 -.107E+03 -.139E+03 -.170E+01 0.289E+01 0.250E+01 0.287E+00 -.434E-03 -.744E-03 0.608E-04
-.156E+03 0.661E+02 0.162E+02 0.160E+03 -.670E+02 -.157E+02 -.361E+01 0.926E+00 -.546E+00 0.580E-03 -.440E-03 0.119E-03
0.875E+02 -.367E+02 -.140E+03 -.891E+02 0.383E+02 0.142E+03 0.155E+01 -.160E+01 -.238E+01 -.379E-03 0.128E-02 -.413E-03
-.226E+02 -.145E+03 0.395E+02 0.223E+02 0.148E+03 -.397E+02 0.359E+00 -.305E+01 0.197E+00 0.263E-04 0.709E-03 -.155E-03
0.697E+01 0.449E+02 -.220E+02 -.685E+01 -.477E+02 0.235E+02 -.124E+00 0.280E+01 -.153E+01 -.674E-04 -.139E-03 0.431E-04
0.444E+02 0.137E+02 0.269E+02 -.469E+02 -.135E+02 -.287E+02 0.252E+01 -.179E+00 0.189E+01 -.891E-04 -.821E-04 0.515E-04
-.318E+02 0.306E+02 0.311E+02 0.332E+02 -.325E+02 -.332E+02 -.145E+01 0.189E+01 0.217E+01 0.989E-04 -.141E-03 -.808E-04
-.419E+02 -.887E+00 -.303E+02 0.438E+02 0.155E+01 0.327E+02 -.185E+01 -.682E+00 -.243E+01 0.168E-03 -.236E-04 0.131E-03
0.487E+02 0.487E+00 -.173E+02 -.519E+02 -.839E+00 0.175E+02 0.316E+01 0.362E+00 -.288E+00 -.613E-04 0.561E-04 0.264E-05
-.924E+01 -.148E+02 -.458E+02 0.106E+02 0.156E+02 0.485E+02 -.139E+01 -.782E+00 -.271E+01 -.519E-05 0.868E-04 0.680E-04
0.281E+02 -.241E+02 0.245E+02 -.310E+02 0.250E+02 -.256E+02 0.283E+01 -.833E+00 0.116E+01 -.102E-04 0.867E-04 -.488E-04
-.296E+02 -.263E+02 0.231E+02 0.319E+02 0.276E+02 -.248E+02 -.233E+01 -.132E+01 0.163E+01 0.140E-04 0.855E-04 -.518E-04
-.165E+02 -.288E+02 -.246E+02 0.168E+02 0.298E+02 0.274E+02 -.297E+00 -.929E+00 -.280E+01 0.108E-04 0.135E-03 0.656E-04
-.701E+02 -.627E+02 -.213E+01 0.774E+02 0.669E+02 0.169E+01 -.725E+01 -.406E+01 0.392E+00 -.861E-03 -.275E-03 0.486E-04
-----------------------------------------------------------------------------------------------
-.203E+02 -.134E+02 -.274E+02 0.142E-13 -.853E-13 -.349E-13 0.203E+02 0.134E+02 0.274E+02 -.219E-02 0.737E-03 -.590E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62080 2.59949 4.80145 -0.075585 -0.018130 0.032422
5.53500 4.78496 3.49775 0.012170 -0.006277 0.024687
3.21742 3.68282 6.85402 0.032359 -0.037830 -0.060427
2.73323 6.30745 6.19504 -0.086869 -0.074615 0.038745
3.27185 2.48506 5.72823 0.008887 0.027739 0.011237
5.94759 3.39261 4.26333 0.041153 0.040842 0.000730
2.53846 5.10993 7.32024 -0.002557 0.006931 0.056428
5.40784 6.42372 3.58681 -0.001619 -0.022309 -0.007227
3.32976 1.18267 6.44143 0.000186 0.001958 0.013817
2.07810 2.57298 4.84007 0.014072 0.002239 -0.002305
6.61713 2.51833 3.26821 0.004276 -0.013328 0.023397
6.82695 3.72255 5.42370 -0.006921 -0.020403 -0.019244
1.06886 4.93551 7.45298 0.008966 0.009888 -0.006937
3.20299 5.48535 8.60165 -0.030576 -0.027443 -0.022907
4.08463 6.82496 3.03972 -0.003102 0.049419 -0.015989
6.51424 7.05254 2.81248 -0.002488 0.022021 -0.018619
5.51663 6.88216 5.01247 -0.020205 -0.005091 0.002441
3.58939 6.76207 6.17102 0.107852 0.064388 -0.050249
-----------------------------------------------------------------------------------
total drift: -0.005812 0.000796 0.016807
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4433518871 eV
energy without entropy= -90.4604984221 energy(sigma->0) = -90.44906740
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.981 0.004 4.219
2 1.234 2.974 0.005 4.213
3 1.236 2.972 0.005 4.213
4 1.246 2.944 0.011 4.201
5 0.670 0.955 0.307 1.932
6 0.670 0.958 0.310 1.938
7 0.675 0.961 0.298 1.934
8 0.687 0.978 0.205 1.870
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.042
User time (sec): 158.254
System time (sec): 0.788
Elapsed time (sec): 159.173
Maximum memory used (kb): 889448.
Average memory used (kb): N/A
Minor page faults: 167950
Major page faults: 0
Voluntary context switches: 2684