iterations/neb0_image08_iter192_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 05:26:58
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 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.590 0.458 0.413- 8 1.64 6 1.64
3 0.314 0.348 0.679- 5 1.65 7 1.65
4 0.377 0.568 0.538- 7 1.64 8 1.64
5 0.330 0.220 0.576- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.299 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.513 0.598 0.450- 16 1.49 17 1.49 2 1.64 4 1.64
9 0.331 0.097 0.660- 5 1.49
10 0.218 0.221 0.478- 5 1.49
11 0.664 0.231 0.328- 6 1.48
12 0.708 0.291 0.563- 6 1.49
13 0.157 0.550 0.662- 7 1.49
14 0.364 0.568 0.794- 7 1.49
15 0.314 0.899 0.470- 18 0.75
16 0.471 0.661 0.322- 8 1.49
17 0.604 0.685 0.528- 8 1.49
18 0.272 0.839 0.454- 15 0.75
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)
0.471172040 0.227763130 0.493219050
0.589553030 0.457582350 0.413477570
0.313696940 0.348276160 0.678579680
0.377031130 0.568147380 0.538046460
0.330023140 0.220094540 0.576493410
0.612193330 0.299018160 0.449928150
0.300532830 0.512382140 0.671558160
0.512584780 0.597637860 0.449856780
0.331170600 0.097142470 0.659832830
0.218392090 0.220997710 0.478090050
0.663587080 0.231163790 0.328432940
0.708112620 0.290515120 0.563413480
0.156883150 0.550178910 0.661927490
0.363526000 0.568010180 0.794401670
0.314386820 0.899094710 0.469603070
0.471267270 0.660768780 0.321895380
0.604311380 0.685015100 0.527886290
0.271662030 0.838729380 0.454415330
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)
0.47117204 0.22776313 0.49321905
0.58955303 0.45758235 0.41347757
0.31369694 0.34827616 0.67857968
0.37703113 0.56814738 0.53804646
0.33002314 0.22009454 0.57649341
0.61219333 0.29901816 0.44992815
0.30053283 0.51238214 0.67155816
0.51258478 0.59763786 0.44985678
0.33117060 0.09714247 0.65983283
0.21839209 0.22099771 0.47809005
0.66358708 0.23116379 0.32843294
0.70811262 0.29051512 0.56341348
0.15688315 0.55017891 0.66192749
0.36352600 0.56801018 0.79440167
0.31438682 0.89909471 0.46960307
0.47126727 0.66076878 0.32189538
0.60431138 0.68501510 0.52788629
0.27166203 0.83872938 0.45441533
position of ions in cartesian coordinates (Angst):
4.71172040 2.27763130 4.93219050
5.89553030 4.57582350 4.13477570
3.13696940 3.48276160 6.78579680
3.77031130 5.68147380 5.38046460
3.30023140 2.20094540 5.76493410
6.12193330 2.99018160 4.49928150
3.00532830 5.12382140 6.71558160
5.12584780 5.97637860 4.49856780
3.31170600 0.97142470 6.59832830
2.18392090 2.20997710 4.78090050
6.63587080 2.31163790 3.28432940
7.08112620 2.90515120 5.63413480
1.56883150 5.50178910 6.61927490
3.63526000 5.68010180 7.94401670
3.14386820 8.99094710 4.69603070
4.71267270 6.60768780 3.21895380
6.04311380 6.85015100 5.27886290
2.71662030 8.38729380 4.54415330
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4057 (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 : 624
total energy-change (2. order) : 0.3743370E+03 (-0.1428290E+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 = 1075.77886320
-Hartree energ DENC = -2866.53298948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08844189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00922605
eigenvalues EBANDS = -267.73133527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.33702438 eV
energy without entropy = 374.32779834 energy(sigma->0) = 374.33394903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3707321E+03 (-0.3584150E+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 = 1075.77886320
-Hartree energ DENC = -2866.53298948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08844189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00170219
eigenvalues EBANDS = -638.45594744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.60488836 eV
energy without entropy = 3.60318616 energy(sigma->0) = 3.60432096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1002871E+03 (-0.9998387E+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 = 1075.77886320
-Hartree energ DENC = -2866.53298948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08844189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01448294
eigenvalues EBANDS = -738.75585813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.68224159 eV
energy without entropy = -96.69672453 energy(sigma->0) = -96.68706923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4588585E+01 (-0.4576569E+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 = 1075.77886320
-Hartree energ DENC = -2866.53298948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08844189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01800101
eigenvalues EBANDS = -743.34796144
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27082682 eV
energy without entropy = -101.28882783 energy(sigma->0) = -101.27682716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8999740E-01 (-0.8994343E-01)
number of electron 50.0000062 magnetization
augmentation part 2.7052049 magnetization
Broyden mixing:
rms(total) = 0.22766E+01 rms(broyden)= 0.22757E+01
rms(prec ) = 0.27795E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -2866.53298948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.08844189
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01765299
eigenvalues EBANDS = -743.43761081
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36082422 eV
energy without entropy = -101.37847721 energy(sigma->0) = -101.36670855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8703179E+01 (-0.3097971E+01)
number of electron 50.0000056 magnetization
augmentation part 2.1376338 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1931
1.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -2968.75978459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.93795953
PAW double counting = 3165.55883729 -3103.96021854
entropy T*S EENTRO = 0.02065025
eigenvalues EBANDS = -637.86910310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65764475 eV
energy without entropy = -92.67829500 energy(sigma->0) = -92.66452817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8680538E+00 (-0.1740603E+00)
number of electron 50.0000057 magnetization
augmentation part 2.0505646 magnetization
Broyden mixing:
rms(total) = 0.47950E+00 rms(broyden)= 0.47943E+00
rms(prec ) = 0.58278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1173 1.4390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -2995.49649930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.13819034
PAW double counting = 4896.85429363 -4835.38868936
entropy T*S EENTRO = 0.01752946
eigenvalues EBANDS = -612.32843011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78959095 eV
energy without entropy = -91.80712040 energy(sigma->0) = -91.79543410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3743886E+00 (-0.5385166E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0693061 magnetization
Broyden mixing:
rms(total) = 0.16250E+00 rms(broyden)= 0.16248E+00
rms(prec ) = 0.22103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4734
2.1947 1.1127 1.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3011.05158802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.43814504
PAW double counting = 5670.03841680 -5608.58568996
entropy T*S EENTRO = 0.01520005
eigenvalues EBANDS = -597.68370067
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41520236 eV
energy without entropy = -91.43040241 energy(sigma->0) = -91.42026904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8067551E-01 (-0.1324996E-01)
number of electron 50.0000056 magnetization
augmentation part 2.0719029 magnetization
Broyden mixing:
rms(total) = 0.41931E-01 rms(broyden)= 0.41910E-01
rms(prec ) = 0.84263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
2.4345 1.0999 1.0999 1.6733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3026.71774722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43971981
PAW double counting = 5972.84070304 -5911.44108008
entropy T*S EENTRO = 0.01506189
eigenvalues EBANDS = -582.88519870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33452685 eV
energy without entropy = -91.34958874 energy(sigma->0) = -91.33954748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7969686E-02 (-0.4452618E-02)
number of electron 50.0000056 magnetization
augmentation part 2.0612210 magnetization
Broyden mixing:
rms(total) = 0.30166E-01 rms(broyden)= 0.30154E-01
rms(prec ) = 0.52494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
2.5018 2.5018 0.9556 1.1702 1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3036.55226648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82880667
PAW double counting = 5987.17968161 -5925.79548385
entropy T*S EENTRO = 0.01552085
eigenvalues EBANDS = -573.41683036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32655717 eV
energy without entropy = -91.34207802 energy(sigma->0) = -91.33173078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.4780531E-02 (-0.1338372E-02)
number of electron 50.0000056 magnetization
augmentation part 2.0686675 magnetization
Broyden mixing:
rms(total) = 0.14523E-01 rms(broyden)= 0.14515E-01
rms(prec ) = 0.29349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6688
2.8281 1.9580 1.9580 0.9488 1.1600 1.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3037.71141078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73232839
PAW double counting = 5905.14717469 -5843.71476833
entropy T*S EENTRO = 0.01547273
eigenvalues EBANDS = -572.21414879
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33133770 eV
energy without entropy = -91.34681043 energy(sigma->0) = -91.33649527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2902949E-02 (-0.2759453E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0686025 magnetization
Broyden mixing:
rms(total) = 0.10290E-01 rms(broyden)= 0.10289E-01
rms(prec ) = 0.18475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7886
3.6266 2.4881 2.1292 1.1607 1.1607 1.0071 0.9477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3040.69826875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83781217
PAW double counting = 5926.41583113 -5864.98285792
entropy T*S EENTRO = 0.01548449
eigenvalues EBANDS = -569.33625616
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33424064 eV
energy without entropy = -91.34972514 energy(sigma->0) = -91.33940214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3537060E-02 (-0.1764294E-03)
number of electron 50.0000056 magnetization
augmentation part 2.0659308 magnetization
Broyden mixing:
rms(total) = 0.45883E-02 rms(broyden)= 0.45843E-02
rms(prec ) = 0.88638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8289
4.0321 2.3435 2.3435 1.5254 0.9510 1.0928 1.1716 1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.38850053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85783573
PAW double counting = 5926.79295245 -5865.36144842
entropy T*S EENTRO = 0.01554615
eigenvalues EBANDS = -567.66817749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33777770 eV
energy without entropy = -91.35332386 energy(sigma->0) = -91.34295976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.3589226E-02 (-0.9374142E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0671232 magnetization
Broyden mixing:
rms(total) = 0.38008E-02 rms(broyden)= 0.37983E-02
rms(prec ) = 0.59132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
5.4502 2.6611 2.3310 1.6204 1.0966 1.0966 0.9184 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.72810548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84743719
PAW double counting = 5927.58935001 -5866.15620901
entropy T*S EENTRO = 0.01555615
eigenvalues EBANDS = -567.32341019
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34136693 eV
energy without entropy = -91.35692308 energy(sigma->0) = -91.34655231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8494387E-03 (-0.2151186E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0662163 magnetization
Broyden mixing:
rms(total) = 0.29702E-02 rms(broyden)= 0.29695E-02
rms(prec ) = 0.44378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8616
5.7392 2.7088 2.2144 1.8739 1.1387 1.1387 0.9508 0.9508 0.9504 0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.98630700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85668730
PAW double counting = 5931.15512523 -5869.72486855
entropy T*S EENTRO = 0.01556604
eigenvalues EBANDS = -567.07243379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34221637 eV
energy without entropy = -91.35778241 energy(sigma->0) = -91.34740505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 703
total energy-change (2. order) :-0.8664762E-03 (-0.1882278E-04)
number of electron 50.0000056 magnetization
augmentation part 2.0664708 magnetization
Broyden mixing:
rms(total) = 0.11306E-02 rms(broyden)= 0.11282E-02
rms(prec ) = 0.22614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
6.7448 3.1565 2.5263 1.9688 1.1646 1.1646 1.2115 0.9543 0.9543 0.9974
0.9974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.92482649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84942528
PAW double counting = 5927.70288661 -5866.27095260
entropy T*S EENTRO = 0.01554788
eigenvalues EBANDS = -567.12917793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34308284 eV
energy without entropy = -91.35863072 energy(sigma->0) = -91.34826547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.8025971E-03 (-0.7607917E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0665422 magnetization
Broyden mixing:
rms(total) = 0.13301E-02 rms(broyden)= 0.13300E-02
rms(prec ) = 0.17759E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9922
6.9997 3.4447 2.5413 2.1566 1.7348 1.1466 1.1466 0.9539 0.9539 0.9092
0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.92015222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84784563
PAW double counting = 5927.77968837 -5866.34768279
entropy T*S EENTRO = 0.01554323
eigenvalues EBANDS = -567.13314206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34388544 eV
energy without entropy = -91.35942867 energy(sigma->0) = -91.34906652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2552792E-03 (-0.2616375E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0666569 magnetization
Broyden mixing:
rms(total) = 0.92357E-03 rms(broyden)= 0.92343E-03
rms(prec ) = 0.11853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0785
7.3260 4.1959 2.6034 2.6034 1.7816 1.0227 1.0227 1.1741 1.1741 1.2328
1.0269 0.9287 0.9287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.86998852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84523557
PAW double counting = 5926.23795020 -5864.80533287
entropy T*S EENTRO = 0.01554663
eigenvalues EBANDS = -567.18156613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34414072 eV
energy without entropy = -91.35968735 energy(sigma->0) = -91.34932293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.1182126E-03 (-0.3267701E-05)
number of electron 50.0000056 magnetization
augmentation part 2.0664112 magnetization
Broyden mixing:
rms(total) = 0.58140E-03 rms(broyden)= 0.58057E-03
rms(prec ) = 0.75158E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0462
7.5785 4.4320 2.5699 2.5699 1.7496 1.5750 1.0382 1.0382 1.1697 1.1697
0.9927 0.9927 0.9073 0.8635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.87670449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84595104
PAW double counting = 5926.93927322 -5865.50723407
entropy T*S EENTRO = 0.01555134
eigenvalues EBANDS = -567.17511038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34425893 eV
energy without entropy = -91.35981027 energy(sigma->0) = -91.34944271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1703338E-04 (-0.3293529E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0664319 magnetization
Broyden mixing:
rms(total) = 0.35997E-03 rms(broyden)= 0.35994E-03
rms(prec ) = 0.45852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
7.7516 4.5859 2.6293 2.6293 1.9093 1.4681 1.0850 1.0850 1.1429 1.1429
1.0516 1.0516 0.9297 0.9297 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.88129838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84631339
PAW double counting = 5927.23465311 -5865.80256994
entropy T*S EENTRO = 0.01554770
eigenvalues EBANDS = -567.17093625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34427597 eV
energy without entropy = -91.35982367 energy(sigma->0) = -91.34945853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.1261134E-04 (-0.4045765E-06)
number of electron 50.0000056 magnetization
augmentation part 2.0664240 magnetization
Broyden mixing:
rms(total) = 0.13266E-03 rms(broyden)= 0.13222E-03
rms(prec ) = 0.17434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9954
7.8524 4.7308 2.8227 2.5122 1.9150 1.1050 1.1050 1.3244 1.3244 1.3109
1.1827 1.1827 0.9468 0.9468 0.9268 0.7375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.88452973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84659489
PAW double counting = 5927.29136459 -5865.85932583
entropy T*S EENTRO = 0.01554706
eigenvalues EBANDS = -567.16795395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34428858 eV
energy without entropy = -91.35983564 energy(sigma->0) = -91.34947093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.6085630E-05 (-0.7691218E-07)
number of electron 50.0000056 magnetization
augmentation part 2.0664240 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1075.77886320
-Hartree energ DENC = -3042.88552032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84662831
PAW double counting = 5927.17022820 -5865.73824184
entropy T*S EENTRO = 0.01554827
eigenvalues EBANDS = -567.16695169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34429466 eV
energy without entropy = -91.35984293 energy(sigma->0) = -91.34947742
--------------------------------------------------------------------------------------------------------
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 -79.7268 2 -79.7012 3 -79.6795 4 -79.7814 5 -93.1440
6 -93.1407 7 -93.1573 8 -93.1607 9 -39.7000 10 -39.6667
11 -39.6950 12 -39.6329 13 -39.6845 14 -39.6909 15 -40.4360
16 -39.6654 17 -39.6946 18 -40.4372
E-fermi : -5.7127 XC(G=0): -2.6022 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3420 2.00000
2 -23.8170 2.00000
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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
13.688 -16.772 -0.031 -0.019 -0.000 0.039 0.024 0.000
-16.772 20.581 0.039 0.025 0.001 -0.049 -0.031 -0.001
-0.031 0.039 -10.247 0.012 -0.038 12.658 -0.015 0.051
-0.019 0.025 0.012 -10.254 0.062 -0.015 12.667 -0.082
-0.000 0.001 -0.038 0.062 -10.363 0.051 -0.082 12.812
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0.000 -0.001 0.051 -0.082 12.812 -0.068 0.111 -15.762
total augmentation occupancy for first ion, spin component: 1
3.024 0.581 0.109 0.066 0.001 0.044 0.027 0.000
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0.000 0.000 0.052 -0.084 0.429 0.015 -0.024 0.082
------------------------ 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 239.12807 1167.25097 -330.60223 -19.51034 -43.16569 -731.75053
Hartree 911.12615 1630.77432 500.97712 -23.78879 -33.10871 -475.22666
E(xc) -204.51939 -204.04981 -204.91535 0.10667 -0.00405 -0.60683
Local -1725.95421 -3356.85578 -761.57524 47.34660 76.17458 1183.55032
n-local 14.51038 14.18048 15.40449 -0.67068 0.18182 0.72257
augment 7.59267 7.05486 8.00810 -0.02355 -0.00359 0.77591
Kinetic 747.58863 731.68330 762.23917 -3.58281 -0.14605 22.42559
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9946465 -2.4286064 -2.9308926 -0.1228905 -0.0716943 -0.1096407
in kB -4.7979548 -3.8910581 -4.6958097 -0.1968924 -0.1148669 -0.1756639
external PRESSURE = -4.4616075 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
-----------------------------------------------------------------------------------------------
-.294E+02 0.177E+03 0.631E+02 0.292E+02 -.190E+03 -.710E+02 0.134E+00 0.125E+02 0.790E+01 -.425E-04 -.352E-03 0.186E-05
-.159E+03 -.520E+02 0.139E+03 0.170E+03 0.552E+02 -.153E+03 -.105E+02 -.330E+01 0.145E+02 0.163E-03 0.127E-03 -.345E-03
0.952E+02 0.640E+02 -.195E+03 -.956E+02 -.710E+02 0.216E+03 0.398E+00 0.698E+01 -.210E+02 -.845E-04 -.145E-03 0.505E-03
0.893E+02 -.147E+03 0.260E+02 -.101E+03 0.153E+03 -.354E+02 0.115E+02 -.527E+01 0.934E+01 -.136E-03 0.232E-03 0.323E-04
0.113E+03 0.143E+03 -.752E+01 -.115E+03 -.145E+03 0.729E+01 0.262E+01 0.222E+01 0.269E+00 0.655E-04 0.126E-03 0.259E-03
-.163E+03 0.899E+02 0.377E+02 0.166E+03 -.914E+02 -.375E+02 -.318E+01 0.148E+01 -.154E+00 -.159E-03 0.205E-03 -.697E-04
0.102E+03 -.988E+02 -.133E+03 -.104E+03 0.100E+03 0.135E+03 0.135E+01 -.180E+01 -.206E+01 0.156E-03 -.139E-03 -.115E-04
-.643E+02 -.160E+03 0.653E+02 0.656E+02 0.163E+03 -.663E+02 -.136E+01 -.299E+01 0.976E+00 -.104E-03 -.186E-03 0.437E-04
0.925E+01 0.422E+02 -.283E+02 -.924E+01 -.449E+02 0.301E+02 -.280E-01 0.265E+01 -.181E+01 -.570E-05 -.643E-04 0.463E-04
0.443E+02 0.150E+02 0.292E+02 -.467E+02 -.150E+02 -.313E+02 0.238E+01 -.184E-01 0.210E+01 -.234E-04 -.751E-05 0.362E-05
-.283E+02 0.266E+02 0.398E+02 0.294E+02 -.281E+02 -.424E+02 -.112E+01 0.147E+01 0.264E+01 0.703E-05 -.360E-04 -.790E-04
-.438E+02 0.121E+02 -.295E+02 0.458E+02 -.123E+02 0.320E+02 -.204E+01 0.174E+00 -.241E+01 0.285E-04 0.198E-04 0.637E-04
0.496E+02 -.191E+02 -.993E+01 -.526E+02 0.199E+02 0.970E+01 0.307E+01 -.805E+00 0.198E+00 -.199E-04 0.589E-05 0.559E-04
-.810E+01 -.243E+02 -.484E+02 0.945E+01 0.255E+02 0.510E+02 -.134E+01 -.118E+01 -.263E+01 0.211E-04 0.358E-04 0.532E-04
-.201E+01 -.165E+02 0.239E+01 0.475E+01 0.204E+02 -.142E+01 -.282E+01 -.398E+01 -.100E+01 0.504E-04 -.927E-05 0.334E-04
0.531E+01 -.296E+02 0.452E+02 -.621E+01 0.310E+02 -.479E+02 0.891E+00 -.136E+01 0.277E+01 0.843E-05 0.410E-04 -.518E-04
-.349E+02 -.371E+02 -.168E+02 0.369E+02 0.390E+02 0.185E+02 -.196E+01 -.187E+01 -.166E+01 -.352E-04 0.312E-04 0.200E-04
0.243E+02 0.616E+01 0.116E+02 -.271E+02 -.100E+02 -.126E+02 0.283E+01 0.400E+01 0.101E+01 0.750E-04 0.192E-04 0.376E-04
-----------------------------------------------------------------------------------------------
-.835E+00 -.890E+01 -.899E+01 -.103E-12 -.977E-13 0.870E-13 0.854E+00 0.891E+01 0.900E+01 -.352E-04 -.965E-04 0.598E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71172 2.27763 4.93219 -0.032036 -0.072018 -0.018000
5.89553 4.57582 4.13478 0.023048 -0.049459 -0.012246
3.13697 3.48276 6.78580 0.006379 0.033085 0.006788
3.77031 5.68147 5.38046 0.051469 0.141572 -0.127089
3.30023 2.20095 5.76493 0.031203 0.008007 0.040634
6.12193 2.99018 4.49928 0.031714 0.053127 0.021365
3.00533 5.12382 6.71558 -0.072121 -0.070877 0.149237
5.12585 5.97638 4.49857 -0.061698 0.026150 -0.048722
3.31171 0.97142 6.59833 -0.015219 0.002669 -0.009639
2.18392 2.20998 4.78090 -0.012680 -0.036577 -0.018649
6.63587 2.31164 3.28433 -0.010260 -0.018095 -0.011589
7.08113 2.90515 5.63413 0.023894 -0.038522 0.021887
1.56883 5.50179 6.61927 0.031913 0.001500 -0.032118
3.63526 5.68010 7.94402 0.007789 -0.010986 -0.012650
3.14387 8.99095 4.69603 -0.079506 -0.094949 -0.028095
4.71267 6.60769 3.21895 -0.010363 0.010823 0.029223
6.04311 6.85015 5.27886 0.017083 0.005994 0.028144
2.71662 8.38729 4.54415 0.069391 0.108557 0.021518
-----------------------------------------------------------------------------------
total drift: 0.018854 0.014973 0.004087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3442946642 eV
energy without entropy= -91.3598429315 energy(sigma->0) = -91.34947742
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.982 0.004 4.220
2 1.235 2.978 0.005 4.218
3 1.238 2.967 0.005 4.211
4 1.234 2.981 0.005 4.219
5 0.672 0.956 0.306 1.935
6 0.671 0.957 0.310 1.938
7 0.673 0.958 0.307 1.938
8 0.672 0.956 0.308 1.936
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.126
User time (sec): 159.246
System time (sec): 0.880
Elapsed time (sec): 160.267
Maximum memory used (kb): 893896.
Average memory used (kb): N/A
Minor page faults: 144021
Major page faults: 0
Voluntary context switches: 3589