iterations/neb0_image03_iter285_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 09:48:29
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 0.458 0.262 0.482- 6 1.64 5 1.64
2 0.545 0.492 0.373- 6 1.64 8 1.65
3 0.305 0.363 0.682- 5 1.63 7 1.64
4 0.294 0.630 0.627- 18 0.97 7 1.65
5 0.324 0.241 0.575- 10 1.48 9 1.48 3 1.63 1 1.64
6 0.590 0.345 0.432- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.251 0.510 0.732- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.564 0.656 0.372- 15 1.49 17 1.50 16 1.51 2 1.65
9 0.342 0.115 0.651- 5 1.48
10 0.208 0.236 0.483- 5 1.48
11 0.652 0.269 0.320- 6 1.49
12 0.684 0.363 0.546- 6 1.49
13 0.104 0.500 0.751- 7 1.48
14 0.320 0.548 0.857- 7 1.48
15 0.429 0.717 0.364- 8 1.49
16 0.644 0.696 0.250- 8 1.51
17 0.633 0.700 0.498- 8 1.50
18 0.265 0.630 0.535- 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)
0.457722110 0.261856490 0.482122300
0.544855220 0.491528670 0.372719160
0.305339460 0.363368500 0.681778490
0.293533300 0.630395220 0.627446610
0.324285780 0.241003390 0.575207270
0.589687610 0.345090900 0.431919740
0.250742550 0.509988870 0.732123500
0.563887540 0.655630990 0.372100510
0.341621600 0.114896870 0.651345630
0.207973470 0.235874640 0.483366790
0.651840300 0.268556130 0.320459180
0.684460210 0.363380050 0.545906470
0.103921520 0.499758460 0.750927160
0.319686030 0.547554200 0.857170340
0.428620060 0.716958780 0.363584480
0.643735720 0.695983160 0.250425780
0.633369800 0.700252100 0.497605770
0.264803790 0.630440560 0.534848410
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)
0.45772211 0.26185649 0.48212230
0.54485522 0.49152867 0.37271916
0.30533946 0.36336850 0.68177849
0.29353330 0.63039522 0.62744661
0.32428578 0.24100339 0.57520727
0.58968761 0.34509090 0.43191974
0.25074255 0.50998887 0.73212350
0.56388754 0.65563099 0.37210051
0.34162160 0.11489687 0.65134563
0.20797347 0.23587464 0.48336679
0.65184030 0.26855613 0.32045918
0.68446021 0.36338005 0.54590647
0.10392152 0.49975846 0.75092716
0.31968603 0.54755420 0.85717034
0.42862006 0.71695878 0.36358448
0.64373572 0.69598316 0.25042578
0.63336980 0.70025210 0.49760577
0.26480379 0.63044056 0.53484841
position of ions in cartesian coordinates (Angst):
4.57722110 2.61856490 4.82122300
5.44855220 4.91528670 3.72719160
3.05339460 3.63368500 6.81778490
2.93533300 6.30395220 6.27446610
3.24285780 2.41003390 5.75207270
5.89687610 3.45090900 4.31919740
2.50742550 5.09988870 7.32123500
5.63887540 6.55630990 3.72100510
3.41621600 1.14896870 6.51345630
2.07973470 2.35874640 4.83366790
6.51840300 2.68556130 3.20459180
6.84460210 3.63380050 5.45906470
1.03921520 4.99758460 7.50927160
3.19686030 5.47554200 8.57170340
4.28620060 7.16958780 3.63584480
6.43735720 6.95983160 2.50425780
6.33369800 7.00252100 4.97605770
2.64803790 6.30440560 5.34848410
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1345
Maximum index for augmentation-charges 4058 (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) : 0.3632761E+03 (-0.1432322E+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 = 844.14472305
-Hartree energ DENC = -2638.67389620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78961727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00032140
eigenvalues EBANDS = -274.70888833
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.27605238 eV
energy without entropy = 363.27637378 energy(sigma->0) = 363.27615952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3622121E+03 (-0.3497338E+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 = 844.14472305
-Hartree energ DENC = -2638.67389620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78961727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144961
eigenvalues EBANDS = -636.92275034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.06396139 eV
energy without entropy = 1.06251178 energy(sigma->0) = 1.06347818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9710084E+02 (-0.9679292E+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 = 844.14472305
-Hartree energ DENC = -2638.67389620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78961727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02210118
eigenvalues EBANDS = -734.04424435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.03688105 eV
energy without entropy = -96.05898224 energy(sigma->0) = -96.04424811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4273824E+01 (-0.4264568E+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 = 844.14472305
-Hartree energ DENC = -2638.67389620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78961727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02774352
eigenvalues EBANDS = -738.32371071
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31070508 eV
energy without entropy = -100.33844860 energy(sigma->0) = -100.31995292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8289161E-01 (-0.8286891E-01)
number of electron 49.9999960 magnetization
augmentation part 2.6810077 magnetization
Broyden mixing:
rms(total) = 0.22276E+01 rms(broyden)= 0.22265E+01
rms(prec ) = 0.27403E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2638.67389620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.78961727
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02745357
eigenvalues EBANDS = -738.40631237
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39359669 eV
energy without entropy = -100.42105026 energy(sigma->0) = -100.40274788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8693107E+01 (-0.3145418E+01)
number of electron 49.9999964 magnetization
augmentation part 2.1165576 magnetization
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11702E+01
rms(prec ) = 0.13049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
1.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2742.42763643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57890233
PAW double counting = 3108.14544566 -3046.57395868
entropy T*S EENTRO = 0.02608769
eigenvalues EBANDS = -631.22920464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70048982 eV
energy without entropy = -91.72657751 energy(sigma->0) = -91.70918571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8351069E+00 (-0.1793468E+00)
number of electron 49.9999966 magnetization
augmentation part 2.0303068 magnetization
Broyden mixing:
rms(total) = 0.48444E+00 rms(broyden)= 0.48437E+00
rms(prec ) = 0.59185E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2603
1.1319 1.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2768.65766446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.67190183
PAW double counting = 4730.59828710 -4669.14098687
entropy T*S EENTRO = 0.02578049
eigenvalues EBANDS = -606.14257527
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86538293 eV
energy without entropy = -90.89116342 energy(sigma->0) = -90.87397642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3894161E+00 (-0.5544325E-01)
number of electron 49.9999966 magnetization
augmentation part 2.0511623 magnetization
Broyden mixing:
rms(total) = 0.16943E+00 rms(broyden)= 0.16942E+00
rms(prec ) = 0.23134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
2.1967 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2784.02370080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93414077
PAW double counting = 5449.18873922 -5387.73814008
entropy T*S EENTRO = 0.02539738
eigenvalues EBANDS = -591.64227753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47596680 eV
energy without entropy = -90.50136418 energy(sigma->0) = -90.48443259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8961961E-01 (-0.1334456E-01)
number of electron 49.9999965 magnetization
augmentation part 2.0550493 magnetization
Broyden mixing:
rms(total) = 0.43586E-01 rms(broyden)= 0.43564E-01
rms(prec ) = 0.87505E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
2.3618 1.1094 1.1094 1.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2800.01300347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96186442
PAW double counting = 5754.11012702 -5692.71273613
entropy T*S EENTRO = 0.02526902
eigenvalues EBANDS = -576.53774229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38634719 eV
energy without entropy = -90.41161621 energy(sigma->0) = -90.39477019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6233300E-02 (-0.4424192E-02)
number of electron 49.9999966 magnetization
augmentation part 2.0449683 magnetization
Broyden mixing:
rms(total) = 0.32567E-01 rms(broyden)= 0.32552E-01
rms(prec ) = 0.57650E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
2.1568 2.1568 0.9018 1.1126 1.1126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2808.13881010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31021810
PAW double counting = 5786.57748523 -5725.19404163
entropy T*S EENTRO = 0.02520992
eigenvalues EBANDS = -568.74004968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38011389 eV
energy without entropy = -90.40532381 energy(sigma->0) = -90.38851720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4101911E-02 (-0.6612831E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0482880 magnetization
Broyden mixing:
rms(total) = 0.11629E-01 rms(broyden)= 0.11619E-01
rms(prec ) = 0.33714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5205
2.6254 2.1958 1.0262 1.0262 1.1247 1.1247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2809.32278551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26737664
PAW double counting = 5737.18910022 -5675.77260360
entropy T*S EENTRO = 0.02530326
eigenvalues EBANDS = -567.55048106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38421580 eV
energy without entropy = -90.40951906 energy(sigma->0) = -90.39265022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3091515E-02 (-0.4675969E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0496646 magnetization
Broyden mixing:
rms(total) = 0.11116E-01 rms(broyden)= 0.11113E-01
rms(prec ) = 0.23138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.7143 2.7143 1.1829 1.1829 0.9835 1.0371 1.0371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2812.18205740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35803401
PAW double counting = 5739.32620045 -5677.90133101
entropy T*S EENTRO = 0.02526300
eigenvalues EBANDS = -564.79329061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38730732 eV
energy without entropy = -90.41257031 energy(sigma->0) = -90.39572831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.4286813E-02 (-0.1371780E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0496959 magnetization
Broyden mixing:
rms(total) = 0.80012E-02 rms(broyden)= 0.79996E-02
rms(prec ) = 0.14373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
3.6704 2.3880 2.3880 0.9446 1.1055 1.1055 1.0160 1.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2813.50143443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35552048
PAW double counting = 5721.26496167 -5659.83156625
entropy T*S EENTRO = 0.02522334
eigenvalues EBANDS = -563.48417318
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39159413 eV
energy without entropy = -90.41681747 energy(sigma->0) = -90.40000191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3493511E-02 (-0.1325022E-03)
number of electron 49.9999966 magnetization
augmentation part 2.0475887 magnetization
Broyden mixing:
rms(total) = 0.52618E-02 rms(broyden)= 0.52595E-02
rms(prec ) = 0.82735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7735
4.6732 2.6408 2.2437 1.2057 1.1281 1.1281 0.9278 1.0071 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2815.01077221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40462747
PAW double counting = 5737.74731537 -5676.31671898
entropy T*S EENTRO = 0.02522935
eigenvalues EBANDS = -562.02464289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39508764 eV
energy without entropy = -90.42031699 energy(sigma->0) = -90.40349742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1913678E-02 (-0.2666164E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0480653 magnetization
Broyden mixing:
rms(total) = 0.21012E-02 rms(broyden)= 0.21006E-02
rms(prec ) = 0.41869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8917
5.7386 2.7700 2.3897 1.8236 1.0316 1.0316 1.1020 1.1020 0.9358 0.9923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2815.07870985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38918966
PAW double counting = 5728.13559788 -5666.70323902
entropy T*S EENTRO = 0.02521715
eigenvalues EBANDS = -561.94493138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39700132 eV
energy without entropy = -90.42221847 energy(sigma->0) = -90.40540703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1537252E-02 (-0.3349432E-04)
number of electron 49.9999966 magnetization
augmentation part 2.0488798 magnetization
Broyden mixing:
rms(total) = 0.28758E-02 rms(broyden)= 0.28743E-02
rms(prec ) = 0.39160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8031
5.8716 2.7802 2.4589 1.7141 1.0145 1.0145 0.8864 1.0264 1.0264 1.0207
1.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2815.11441630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38342457
PAW double counting = 5727.60049831 -5666.16735347
entropy T*S EENTRO = 0.02522341
eigenvalues EBANDS = -561.90578934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39853857 eV
energy without entropy = -90.42376198 energy(sigma->0) = -90.40694637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2975848E-03 (-0.7059045E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0484222 magnetization
Broyden mixing:
rms(total) = 0.14758E-02 rms(broyden)= 0.14752E-02
rms(prec ) = 0.21410E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7998
6.0748 2.8172 2.1488 2.1488 1.0832 1.0832 1.1923 1.1923 1.0198 0.9160
0.9607 0.9607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2815.17497988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38665047
PAW double counting = 5730.34749907 -5668.91534872
entropy T*S EENTRO = 0.02522422
eigenvalues EBANDS = -561.84775558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39883615 eV
energy without entropy = -90.42406038 energy(sigma->0) = -90.40724423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.3713618E-03 (-0.7467775E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0484704 magnetization
Broyden mixing:
rms(total) = 0.88592E-03 rms(broyden)= 0.88488E-03
rms(prec ) = 0.13385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
6.8800 3.6180 2.5675 2.2035 1.4948 1.0921 1.0921 0.9504 0.9628 0.9916
0.9916 0.9797 0.9797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2815.10959896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38219113
PAW double counting = 5730.33016994 -5668.89756684
entropy T*S EENTRO = 0.02521033
eigenvalues EBANDS = -561.90948737
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39920752 eV
energy without entropy = -90.42441785 energy(sigma->0) = -90.40761096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.1708551E-03 (-0.1607710E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0483655 magnetization
Broyden mixing:
rms(total) = 0.65466E-03 rms(broyden)= 0.65453E-03
rms(prec ) = 0.89661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
7.1012 3.9235 2.5763 2.3166 1.7478 1.0847 1.0847 1.0128 1.0128 1.1066
1.1066 0.9967 0.9152 0.9152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2815.13009990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38279146
PAW double counting = 5731.01236721 -5669.58023917
entropy T*S EENTRO = 0.02520681
eigenvalues EBANDS = -561.88927903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39937837 eV
energy without entropy = -90.42458518 energy(sigma->0) = -90.40778064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.7619111E-04 (-0.1394070E-05)
number of electron 49.9999966 magnetization
augmentation part 2.0483630 magnetization
Broyden mixing:
rms(total) = 0.22761E-03 rms(broyden)= 0.22703E-03
rms(prec ) = 0.34784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9715
7.3721 4.3595 2.5722 2.5722 1.8819 1.7037 1.0645 1.0645 1.0211 1.0211
1.0681 1.0681 0.9238 0.9398 0.9398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2815.11965979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38220957
PAW double counting = 5730.44452405 -5669.01221824
entropy T*S EENTRO = 0.02520695
eigenvalues EBANDS = -561.89939135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39945456 eV
energy without entropy = -90.42466151 energy(sigma->0) = -90.40785688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.4363387E-04 (-0.8803242E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0484381 magnetization
Broyden mixing:
rms(total) = 0.31697E-03 rms(broyden)= 0.31680E-03
rms(prec ) = 0.40689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9539
7.6055 4.7502 2.7105 2.7105 1.9176 1.7039 1.0915 1.0915 1.0212 1.0212
1.0800 1.0800 0.9336 0.8938 0.8938 0.7577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2815.10571786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38164834
PAW double counting = 5729.97850192 -5668.54605020
entropy T*S EENTRO = 0.02520515
eigenvalues EBANDS = -561.91295979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39949820 eV
energy without entropy = -90.42470335 energy(sigma->0) = -90.40789991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5904381E-05 (-0.1482399E-06)
number of electron 49.9999966 magnetization
augmentation part 2.0484381 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 844.14472305
-Hartree energ DENC = -2815.10624155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38172955
PAW double counting = 5730.03728860 -5668.60485836
entropy T*S EENTRO = 0.02520568
eigenvalues EBANDS = -561.91250227
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39950410 eV
energy without entropy = -90.42470978 energy(sigma->0) = -90.40790599
--------------------------------------------------------------------------------------------------------
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 -79.6871 2 -79.6250 3 -79.6703 4 -79.5885 5 -93.1193
6 -93.0978 7 -92.9288 8 -92.7864 9 -39.6902 10 -39.7300
11 -39.5746 12 -39.6370 13 -39.5308 14 -39.5631 15 -39.7938
16 -39.6113 17 -39.6518 18 -43.9434
E-fermi : -5.7755 XC(G=0): -2.6708 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.031 -0.021 0.000 0.038 0.026 -0.000
-16.764 20.570 0.039 0.027 -0.000 -0.049 -0.034 0.000
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-0.021 0.027 0.021 -10.256 0.065 -0.028 12.669 -0.087
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0.026 -0.034 -0.028 12.669 -0.087 0.038 -15.569 0.116
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total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.106 0.071 -0.002 0.042 0.029 -0.001
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0.106 0.099 2.271 -0.040 0.095 0.279 -0.028 0.064
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-0.001 -0.000 0.064 -0.090 0.407 0.018 -0.025 0.076
------------------------ 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 -44.40194 907.69802 -19.15349 24.79492 -83.30787 -597.88601
Hartree 730.23965 1361.38262 723.50520 3.25576 -45.04806 -442.44233
E(xc) -204.39736 -203.56759 -204.11936 0.07278 -0.08744 -0.25970
Local -1277.73275 -2829.38392 -1277.54472 -25.27510 124.48152 1034.07054
n-local 16.26291 15.39844 16.87870 0.13504 -0.29029 0.31509
augment 8.09646 7.08488 6.78047 -0.15177 0.19680 0.02056
Kinetic 761.40183 730.91512 742.59034 -3.02696 4.18896 6.50506
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9981450 -2.9393760 -3.5298029 -0.1953257 0.1336270 0.3232009
in kB -4.8035600 -4.7094016 -5.6553702 -0.3129464 0.2140942 0.5178252
external PRESSURE = -5.0561106 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 0.157E+03 0.633E+02 0.295E+02 -.169E+03 -.719E+02 -.215E-01 0.125E+02 0.858E+01 0.202E-03 -.850E-03 -.158E-03
-.308E+02 -.441E+02 0.125E+03 0.183E+02 0.405E+02 -.136E+03 0.125E+02 0.357E+01 0.119E+02 0.522E-03 0.162E-03 0.783E-03
0.417E+02 0.691E+02 -.138E+03 -.347E+02 -.731E+02 0.150E+03 -.699E+01 0.399E+01 -.116E+02 -.552E-03 -.272E-03 -.546E-04
0.203E+02 -.184E+03 -.209E+02 0.921E+00 0.208E+03 0.396E+02 -.212E+02 -.239E+02 -.186E+02 -.588E-04 0.638E-03 -.472E-04
0.953E+02 0.145E+03 -.131E+01 -.976E+02 -.148E+03 0.102E+01 0.252E+01 0.267E+01 0.276E+00 -.111E-03 -.411E-03 -.277E-04
-.156E+03 0.672E+02 0.242E+02 0.159E+03 -.682E+02 -.242E+02 -.387E+01 0.973E+00 -.456E-01 0.499E-03 -.155E-02 0.607E-03
0.921E+02 -.398E+02 -.140E+03 -.938E+02 0.415E+02 0.142E+03 0.179E+01 -.158E+01 -.256E+01 -.155E-03 0.194E-03 -.707E-05
-.458E+02 -.143E+03 0.402E+02 0.462E+02 0.146E+03 -.399E+02 -.114E+00 -.314E+01 -.323E+00 0.846E-04 0.171E-02 0.118E-03
0.306E+01 0.445E+02 -.239E+02 -.270E+01 -.472E+02 0.256E+02 -.389E+00 0.274E+01 -.165E+01 -.733E-04 -.141E-03 0.170E-05
0.433E+02 0.172E+02 0.275E+02 -.459E+02 -.173E+02 -.295E+02 0.248E+01 0.120E+00 0.199E+01 -.943E-04 -.786E-04 -.139E-04
-.303E+02 0.278E+02 0.350E+02 0.316E+02 -.294E+02 -.374E+02 -.132E+01 0.163E+01 0.240E+01 0.853E-04 -.181E-03 0.325E-04
-.425E+02 0.323E+01 -.292E+02 0.444E+02 -.285E+01 0.315E+02 -.199E+01 -.373E+00 -.239E+01 0.912E-04 -.874E-04 0.173E-04
0.479E+02 -.238E+01 -.182E+02 -.512E+02 0.217E+01 0.186E+02 0.314E+01 0.215E+00 -.429E+00 -.926E-04 -.436E-07 0.181E-04
-.103E+02 -.145E+02 -.470E+02 0.119E+02 0.153E+02 0.499E+02 -.153E+01 -.853E+00 -.275E+01 -.143E-04 0.696E-04 0.685E-04
0.244E+02 -.302E+02 0.159E+02 -.272E+02 0.315E+02 -.161E+02 0.280E+01 -.130E+01 0.191E+00 -.494E-04 0.200E-03 0.397E-04
-.233E+02 -.209E+02 0.324E+02 0.247E+02 0.216E+02 -.346E+02 -.158E+01 -.802E+00 0.244E+01 0.181E-04 0.168E-03 -.147E-04
-.265E+02 -.256E+02 -.240E+02 0.278E+02 0.265E+02 0.264E+02 -.139E+01 -.907E+00 -.257E+01 -.323E-04 0.133E-03 0.128E-05
0.392E+02 -.213E+02 0.865E+02 -.416E+02 0.215E+02 -.945E+02 0.231E+01 -.236E+00 0.798E+01 -.254E-04 0.887E-04 0.334E-04
-----------------------------------------------------------------------------------------------
0.128E+02 0.469E+01 0.723E+01 -.497E-13 -.639E-13 0.995E-13 -.129E+02 -.470E+01 -.722E+01 0.244E-03 -.211E-03 0.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57722 2.61856 4.82122 0.067520 0.017414 0.003895
5.44855 4.91529 3.72719 0.038741 0.029547 0.039752
3.05339 3.63368 6.81778 0.016033 -0.042206 0.070642
2.93533 6.30395 6.27447 0.043830 0.061882 -0.005049
3.24286 2.41003 5.75207 0.183500 0.036432 -0.014004
5.89688 3.45091 4.31920 -0.018791 0.045101 -0.108005
2.50743 5.09989 7.32124 0.097464 0.076857 -0.126570
5.63888 6.55631 3.72101 0.237305 -0.081213 -0.065764
3.41622 1.14897 6.51346 -0.026156 -0.041200 0.035736
2.07973 2.35875 4.83367 -0.142385 -0.022429 -0.057159
6.51840 2.68556 3.20459 -0.027800 -0.025073 0.061268
6.84460 3.63380 5.45906 -0.046516 0.011380 -0.009466
1.03922 4.99758 7.50927 -0.126862 0.008136 -0.058534
3.19686 5.47554 8.57170 0.052100 -0.035522 0.118531
4.28620 7.16959 3.63584 -0.060638 0.065375 -0.002605
6.43736 6.95983 2.50426 -0.137203 -0.063336 0.260162
6.33370 7.00252 4.97606 -0.065812 -0.011088 -0.172395
2.64804 6.30441 5.34848 -0.084328 -0.030057 0.029564
-----------------------------------------------------------------------------------
total drift: -0.016004 -0.011297 0.009470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3995041003 eV
energy without entropy= -90.4247097828 energy(sigma->0) = -90.40790599
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.004 4.218
2 1.233 2.974 0.005 4.212
3 1.233 2.983 0.004 4.220
4 1.244 2.949 0.010 4.203
5 0.671 0.960 0.313 1.944
6 0.669 0.955 0.308 1.932
7 0.675 0.963 0.303 1.941
8 0.686 0.968 0.200 1.854
9 0.152 0.001 0.000 0.153
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.149 0.001 0.000 0.149
17 0.149 0.001 0.000 0.150
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 157.704
User time (sec): 156.940
System time (sec): 0.764
Elapsed time (sec): 157.887
Maximum memory used (kb): 889628.
Average memory used (kb): N/A
Minor page faults: 124750
Major page faults: 0
Voluntary context switches: 2904