./iterations/neb0_image06_iter171_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:27:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.475 0.227 0.487- 6 1.64 5 1.64
2 0.568 0.472 0.447- 6 1.62 8 1.62
3 0.305 0.354 0.661- 7 1.65 5 1.65
4 0.331 0.575 0.507- 7 1.66 8 1.70
5 0.332 0.221 0.567- 9 1.47 10 1.48 1 1.64 3 1.65
6 0.608 0.315 0.453- 11 1.49 12 1.49 2 1.62 1 1.64
7 0.286 0.518 0.657- 14 1.49 13 1.50 3 1.65 4 1.66
8 0.486 0.612 0.445- 16 1.49 17 1.51 2 1.62 4 1.70
9 0.338 0.106 0.660- 5 1.47
10 0.225 0.206 0.465- 5 1.48
11 0.662 0.283 0.318- 6 1.49
12 0.708 0.295 0.562- 6 1.49
13 0.143 0.543 0.696- 7 1.50
14 0.375 0.583 0.757- 7 1.49
15 0.393 0.819 0.515- 18 0.77
16 0.470 0.657 0.304- 8 1.49
17 0.579 0.704 0.519- 8 1.51
18 0.327 0.781 0.510- 15 0.77
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)
0.474593430 0.227155350 0.486664240
0.568305660 0.472235270 0.447134610
0.304594580 0.354226320 0.660654260
0.331195170 0.575331170 0.507480090
0.331836650 0.221025030 0.567224090
0.608331730 0.315194850 0.453132950
0.285680980 0.517743000 0.656845500
0.485509740 0.611773310 0.444990160
0.337952520 0.106273460 0.659693490
0.224890350 0.206185000 0.465411540
0.662097370 0.282648050 0.318143490
0.707693660 0.295339510 0.562313790
0.143075510 0.542649350 0.696256040
0.374908200 0.583299080 0.756947710
0.392909860 0.819277580 0.515019900
0.470393180 0.657315460 0.304060950
0.579468610 0.703930860 0.518849680
0.326648740 0.780915190 0.510235550
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)
0.47459343 0.22715535 0.48666424
0.56830566 0.47223527 0.44713461
0.30459458 0.35422632 0.66065426
0.33119517 0.57533117 0.50748009
0.33183665 0.22102503 0.56722409
0.60833173 0.31519485 0.45313295
0.28568098 0.51774300 0.65684550
0.48550974 0.61177331 0.44499016
0.33795252 0.10627346 0.65969349
0.22489035 0.20618500 0.46541154
0.66209737 0.28264805 0.31814349
0.70769366 0.29533951 0.56231379
0.14307551 0.54264935 0.69625604
0.37490820 0.58329908 0.75694771
0.39290986 0.81927758 0.51501990
0.47039318 0.65731546 0.30406095
0.57946861 0.70393086 0.51884968
0.32664874 0.78091519 0.51023555
position of ions in cartesian coordinates (Angst):
4.74593430 2.27155350 4.86664240
5.68305660 4.72235270 4.47134610
3.04594580 3.54226320 6.60654260
3.31195170 5.75331170 5.07480090
3.31836650 2.21025030 5.67224090
6.08331730 3.15194850 4.53132950
2.85680980 5.17743000 6.56845500
4.85509740 6.11773310 4.44990160
3.37952520 1.06273460 6.59693490
2.24890350 2.06185000 4.65411540
6.62097370 2.82648050 3.18143490
7.07693660 2.95339510 5.62313790
1.43075510 5.42649350 6.96256040
3.74908200 5.83299080 7.56947710
3.92909860 8.19277580 5.15019900
4.70393180 6.57315460 3.04060950
5.79468610 7.03930860 5.18849680
3.26648740 7.80915190 5.10235550
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1346
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.3709975E+03 (-0.1434532E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -2932.07752972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41638198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01884699
eigenvalues EBANDS = -270.84220291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.99753511 eV
energy without entropy = 371.01638210 energy(sigma->0) = 371.00381744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3676266E+03 (-0.3558366E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -2932.07752972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41638198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00461526
eigenvalues EBANDS = -638.49228521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.37091507 eV
energy without entropy = 3.36629980 energy(sigma->0) = 3.36937665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.9936189E+02 (-0.9902556E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -2932.07752972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41638198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01763236
eigenvalues EBANDS = -737.86719544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99097807 eV
energy without entropy = -96.00861043 energy(sigma->0) = -95.99685552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4539337E+01 (-0.4527473E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -2932.07752972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41638198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02582958
eigenvalues EBANDS = -742.41473008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.53031549 eV
energy without entropy = -100.55614507 energy(sigma->0) = -100.53892535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.8985918E-01 (-0.8981156E-01)
number of electron 49.9999895 magnetization
augmentation part 2.6953534 magnetization
Broyden mixing:
rms(total) = 0.22587E+01 rms(broyden)= 0.22578E+01
rms(prec ) = 0.27594E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -2932.07752972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.41638198
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02554808
eigenvalues EBANDS = -742.50430776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.62017467 eV
energy without entropy = -100.64572275 energy(sigma->0) = -100.62869070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8563418E+01 (-0.3064240E+01)
number of electron 49.9999909 magnetization
augmentation part 2.1300846 magnetization
Broyden mixing:
rms(total) = 0.11819E+01 rms(broyden)= 0.11816E+01
rms(prec ) = 0.13127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1906
1.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3033.72992389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.14022185
PAW double counting = 3143.15919506 -3081.53438155
entropy T*S EENTRO = 0.02516374
eigenvalues EBANDS = -637.54709808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.05675691 eV
energy without entropy = -92.08192065 energy(sigma->0) = -92.06514482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8249744E+00 (-0.1729479E+00)
number of electron 49.9999910 magnetization
augmentation part 2.0402827 magnetization
Broyden mixing:
rms(total) = 0.48011E+00 rms(broyden)= 0.48004E+00
rms(prec ) = 0.58485E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
1.1229 1.4154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3060.56688490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26679658
PAW double counting = 4842.07951098 -4780.57896040
entropy T*S EENTRO = 0.02163378
eigenvalues EBANDS = -611.88394453
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23178252 eV
energy without entropy = -91.25341630 energy(sigma->0) = -91.23899378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3749097E+00 (-0.5387888E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0615794 magnetization
Broyden mixing:
rms(total) = 0.16735E+00 rms(broyden)= 0.16733E+00
rms(prec ) = 0.22830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.1884 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3076.04962099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.50563075
PAW double counting = 5576.41330584 -5514.91519779
entropy T*S EENTRO = 0.01807277
eigenvalues EBANDS = -597.25912936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85687281 eV
energy without entropy = -90.87494559 energy(sigma->0) = -90.86289707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8956249E-01 (-0.1305419E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0628980 magnetization
Broyden mixing:
rms(total) = 0.42135E-01 rms(broyden)= 0.42110E-01
rms(prec ) = 0.86700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5243
2.3764 1.0917 1.0917 1.5375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3092.41729342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51994945
PAW double counting = 5877.31104139 -5815.86904565
entropy T*S EENTRO = 0.01672914
eigenvalues EBANDS = -581.75875719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76731032 eV
energy without entropy = -90.78403946 energy(sigma->0) = -90.77288670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9962038E-02 (-0.3520009E-02)
number of electron 49.9999911 magnetization
augmentation part 2.0545260 magnetization
Broyden mixing:
rms(total) = 0.28002E-01 rms(broyden)= 0.27992E-01
rms(prec ) = 0.53995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
2.5017 2.5017 0.9517 1.1494 1.1494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3101.32695587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86746300
PAW double counting = 5891.75260196 -5830.32148722
entropy T*S EENTRO = 0.01663486
eigenvalues EBANDS = -573.17567097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.75734828 eV
energy without entropy = -90.77398314 energy(sigma->0) = -90.76289324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4014778E-02 (-0.8995090E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0597377 magnetization
Broyden mixing:
rms(total) = 0.14061E-01 rms(broyden)= 0.14053E-01
rms(prec ) = 0.30076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5878
2.6641 2.1361 1.4099 0.9802 1.1683 1.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3104.19110399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84411953
PAW double counting = 5814.91843647 -5753.44604048
entropy T*S EENTRO = 0.01656943
eigenvalues EBANDS = -570.33340998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76136306 eV
energy without entropy = -90.77793249 energy(sigma->0) = -90.76688620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2648638E-02 (-0.1945528E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0582388 magnetization
Broyden mixing:
rms(total) = 0.82600E-02 rms(broyden)= 0.82587E-02
rms(prec ) = 0.19522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7562
3.5169 2.5057 2.0441 1.1281 1.1281 0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3106.68422230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93175462
PAW double counting = 5833.91607110 -5772.44486472
entropy T*S EENTRO = 0.01632044
eigenvalues EBANDS = -567.92913680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76401170 eV
energy without entropy = -90.78033214 energy(sigma->0) = -90.76945185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.4103382E-02 (-0.1880481E-03)
number of electron 49.9999911 magnetization
augmentation part 2.0589165 magnetization
Broyden mixing:
rms(total) = 0.68361E-02 rms(broyden)= 0.68340E-02
rms(prec ) = 0.11539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6855
3.5411 2.4356 2.1755 0.9327 1.1083 1.1083 1.0911 1.0911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3108.49763592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93661485
PAW double counting = 5823.75629095 -5762.27542091
entropy T*S EENTRO = 0.01618165
eigenvalues EBANDS = -566.13421167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76811508 eV
energy without entropy = -90.78429673 energy(sigma->0) = -90.77350896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.2758448E-02 (-0.9184232E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0580143 magnetization
Broyden mixing:
rms(total) = 0.35577E-02 rms(broyden)= 0.35544E-02
rms(prec ) = 0.69321E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8432
5.1350 2.6420 2.2620 1.3067 1.1153 1.1153 0.8976 1.0575 1.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3109.08618854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94809792
PAW double counting = 5829.94303840 -5768.46585453
entropy T*S EENTRO = 0.01642740
eigenvalues EBANDS = -565.55646014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77087353 eV
energy without entropy = -90.78730093 energy(sigma->0) = -90.77634933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2264610E-02 (-0.3830243E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0574882 magnetization
Broyden mixing:
rms(total) = 0.41877E-02 rms(broyden)= 0.41868E-02
rms(prec ) = 0.59741E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
5.7747 2.7371 2.2968 1.7556 1.1092 1.1092 0.9276 0.9276 0.9881 0.9881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3109.48968192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.95108452
PAW double counting = 5833.20362280 -5771.72801112
entropy T*S EENTRO = 0.01643819
eigenvalues EBANDS = -565.15665657
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77313814 eV
energy without entropy = -90.78957633 energy(sigma->0) = -90.77861753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.1263187E-02 (-0.2929764E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0575365 magnetization
Broyden mixing:
rms(total) = 0.18830E-02 rms(broyden)= 0.18813E-02
rms(prec ) = 0.29408E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9850
6.7654 3.1360 2.5653 1.9887 1.1586 1.1586 1.1518 0.9753 0.8884 1.0236
1.0236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3109.51338009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94684981
PAW double counting = 5832.59354179 -5771.11771775
entropy T*S EENTRO = 0.01633477
eigenvalues EBANDS = -565.13009581
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77440133 eV
energy without entropy = -90.79073610 energy(sigma->0) = -90.77984625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.8894695E-03 (-0.1579636E-04)
number of electron 49.9999911 magnetization
augmentation part 2.0581842 magnetization
Broyden mixing:
rms(total) = 0.14918E-02 rms(broyden)= 0.14908E-02
rms(prec ) = 0.19606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
7.0864 3.4864 2.4971 2.1804 1.4371 1.1482 1.1482 0.9148 1.0257 1.0257
0.9749 0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3109.40823197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93917686
PAW double counting = 5830.77902810 -5769.30164588
entropy T*S EENTRO = 0.01633099
eigenvalues EBANDS = -565.23001486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77529080 eV
energy without entropy = -90.79162179 energy(sigma->0) = -90.78073446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2524935E-03 (-0.2049838E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0581432 magnetization
Broyden mixing:
rms(total) = 0.91720E-03 rms(broyden)= 0.91713E-03
rms(prec ) = 0.11982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0692
7.5344 4.1257 2.7065 2.4422 1.7930 1.0369 1.0369 1.1489 1.1489 1.0445
1.0445 0.9189 0.9189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3109.39651672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93845466
PAW double counting = 5830.18353200 -5768.70617740
entropy T*S EENTRO = 0.01634176
eigenvalues EBANDS = -565.24124355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77554329 eV
energy without entropy = -90.79188505 energy(sigma->0) = -90.78099054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 508
total energy-change (2. order) :-0.1441661E-03 (-0.2921940E-05)
number of electron 49.9999911 magnetization
augmentation part 2.0579551 magnetization
Broyden mixing:
rms(total) = 0.29701E-03 rms(broyden)= 0.29628E-03
rms(prec ) = 0.41754E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9545
7.5200 4.1643 2.6728 2.4307 1.8081 1.0415 1.0415 1.1360 1.1360 1.0254
1.0254 0.9153 0.9153 0.5301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3109.38961402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93881619
PAW double counting = 5830.60822272 -5769.13093765
entropy T*S EENTRO = 0.01636533
eigenvalues EBANDS = -565.24860599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77568746 eV
energy without entropy = -90.79205279 energy(sigma->0) = -90.78114257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1222130E-04 (-0.3155915E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0579772 magnetization
Broyden mixing:
rms(total) = 0.25192E-03 rms(broyden)= 0.25182E-03
rms(prec ) = 0.35185E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0321
7.7647 4.6594 2.6300 2.6300 1.9930 1.4706 1.0637 1.0637 1.1551 1.1551
1.0955 1.0955 0.9257 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3109.38486266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93862284
PAW double counting = 5830.68050868 -5769.20317847
entropy T*S EENTRO = 0.01636199
eigenvalues EBANDS = -565.25321802
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77569968 eV
energy without entropy = -90.79206167 energy(sigma->0) = -90.78115367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 395
total energy-change (2. order) :-0.3421464E-04 (-0.4938972E-06)
number of electron 49.9999911 magnetization
augmentation part 2.0580028 magnetization
Broyden mixing:
rms(total) = 0.19116E-03 rms(broyden)= 0.19101E-03
rms(prec ) = 0.25520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0053
7.8891 4.8996 2.9401 2.5855 2.0269 1.7328 1.0688 1.0688 1.1357 1.1357
0.9601 0.9601 0.9096 0.8926 0.9399 0.9399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3109.38137536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93857327
PAW double counting = 5830.69754060 -5769.22028255
entropy T*S EENTRO = 0.01635202
eigenvalues EBANDS = -565.25660782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77573389 eV
energy without entropy = -90.79208591 energy(sigma->0) = -90.78118456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3454636E-05 (-0.8016107E-07)
number of electron 49.9999911 magnetization
augmentation part 2.0580028 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1140.79491476
-Hartree energ DENC = -3109.38870993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93890899
PAW double counting = 5830.82948575 -5769.35228753
entropy T*S EENTRO = 0.01635406
eigenvalues EBANDS = -565.24955464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.77573735 eV
energy without entropy = -90.79209141 energy(sigma->0) = -90.78118870
--------------------------------------------------------------------------------------------------------
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 -79.6751 2 -79.6432 3 -79.6612 4 -79.6262 5 -93.0831
6 -93.0723 7 -93.1906 8 -93.2870 9 -39.6306 10 -39.6410
11 -39.6380 12 -39.6356 13 -39.7437 14 -39.6261 15 -40.5984
16 -39.7693 17 -39.6734 18 -40.7495
E-fermi : -5.6827 XC(G=0): -2.5651 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2938 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.759 20.564 0.049 0.028 -0.004 -0.062 -0.035 0.005
-0.039 0.049 -10.245 0.009 -0.042 12.654 -0.012 0.056
-0.022 0.028 0.009 -10.241 0.057 -0.012 12.649 -0.076
0.003 -0.004 -0.042 0.057 -10.349 0.056 -0.076 12.793
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0.028 -0.035 -0.012 12.649 -0.076 0.017 -15.542 0.102
-0.004 0.005 0.056 -0.076 12.793 -0.076 0.102 -15.736
total augmentation occupancy for first ion, spin component: 1
3.022 0.579 0.139 0.077 -0.012 0.056 0.031 -0.005
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0.139 0.126 2.278 -0.030 0.091 0.282 -0.015 0.058
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-0.005 -0.002 0.058 -0.076 0.424 0.017 -0.021 0.081
------------------------ 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 322.08384 1284.13398 -465.42504 -88.60018 -88.80383 -644.94188
Hartree 978.40472 1720.36304 410.62801 -63.55711 -64.01763 -426.79224
E(xc) -204.36919 -203.87487 -205.05007 -0.05738 0.01338 -0.51082
Local -1873.11949 -3563.16227 -539.74606 151.73992 151.85712 1053.74449
n-local 14.75275 13.73501 15.60676 0.55258 -0.77184 -0.05373
augment 7.35435 7.08189 8.01482 -0.03068 0.09945 0.64270
Kinetic 742.38508 735.22211 764.29429 -1.91446 1.70171 18.94757
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.9748840 1.0319422 -4.1442320 -1.8673234 0.0783562 1.0360974
in kB -7.9706464 1.6533545 -6.6397945 -2.9917831 0.1255406 1.6600118
external PRESSURE = -4.3190288 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
-----------------------------------------------------------------------------------------------
-.440E+02 0.192E+03 0.710E+02 0.452E+02 -.208E+03 -.800E+02 -.117E+01 0.157E+02 0.894E+01 0.154E-03 -.861E-03 -.173E-03
-.170E+03 -.604E+02 0.742E+02 0.179E+03 0.642E+02 -.751E+02 -.869E+01 -.380E+01 0.831E+00 -.691E-05 0.267E-03 -.892E-04
0.101E+03 0.679E+02 -.186E+03 -.103E+03 -.743E+02 0.205E+03 0.195E+01 0.630E+01 -.189E+02 -.265E-03 0.111E-04 0.794E-03
0.148E+03 -.118E+03 0.821E+02 -.165E+03 0.122E+03 -.994E+02 0.178E+02 -.366E+01 0.174E+02 0.420E-03 0.419E-03 0.530E-03
0.107E+03 0.147E+03 -.101E+02 -.109E+03 -.150E+03 0.100E+02 0.214E+01 0.327E+01 0.199E+00 0.173E-03 0.142E-03 0.260E-03
-.176E+03 0.821E+02 0.468E+02 0.179E+03 -.821E+02 -.472E+02 -.237E+01 -.638E-02 0.347E+00 -.145E-03 -.758E-03 0.395E-04
0.975E+02 -.932E+02 -.139E+03 -.974E+02 0.948E+02 0.142E+03 0.901E-02 -.166E+01 -.316E+01 -.160E-03 -.592E-03 0.983E-03
-.546E+02 -.161E+03 0.737E+02 0.590E+02 0.162E+03 -.763E+02 -.472E+01 -.118E+01 0.277E+01 0.359E-03 0.762E-03 -.222E-03
0.760E+01 0.417E+02 -.311E+02 -.750E+01 -.443E+02 0.332E+02 -.150E+00 0.253E+01 -.205E+01 -.483E-05 -.762E-04 0.482E-04
0.424E+02 0.202E+02 0.302E+02 -.447E+02 -.205E+02 -.324E+02 0.229E+01 0.333E+00 0.220E+01 -.251E-04 -.449E-04 -.734E-05
-.297E+02 0.173E+02 0.444E+02 0.309E+02 -.182E+02 -.472E+02 -.115E+01 0.627E+00 0.290E+01 0.406E-04 -.805E-04 -.861E-04
-.444E+02 0.136E+02 -.279E+02 0.465E+02 -.140E+02 0.302E+02 -.210E+01 0.408E+00 -.233E+01 0.524E-04 -.508E-04 0.625E-04
0.469E+02 -.154E+02 -.228E+02 -.496E+02 0.160E+02 0.233E+02 0.295E+01 -.464E+00 -.909E+00 -.778E-05 -.134E-04 0.122E-03
-.146E+02 -.261E+02 -.476E+02 0.165E+02 0.274E+02 0.497E+02 -.185E+01 -.140E+01 -.211E+01 -.224E-04 0.299E-04 0.999E-04
-.130E+02 -.348E+02 -.247E+01 0.167E+02 0.377E+02 0.285E+01 -.412E+01 -.253E+01 -.384E+00 0.237E-04 0.895E-04 0.244E-04
-.145E+01 -.251E+02 0.498E+02 0.957E+00 0.261E+02 -.527E+02 0.269E+00 -.958E+00 0.304E+01 0.366E-04 0.114E-03 -.851E-04
-.354E+02 -.372E+02 -.147E+02 0.369E+02 0.389E+02 0.162E+02 -.201E+01 -.180E+01 -.143E+01 -.357E-04 0.112E-03 0.186E-05
0.301E+02 -.248E+02 0.226E+01 -.340E+02 0.231E+02 -.253E+01 0.432E+01 0.242E+01 0.251E+00 0.505E-04 0.167E-03 0.420E-04
-----------------------------------------------------------------------------------------------
-.344E+01 -.142E+02 -.761E+01 0.426E-13 -.462E-13 0.302E-13 0.344E+01 0.142E+02 0.762E+01 0.637E-03 -.363E-03 0.234E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74593 2.27155 4.86664 0.014607 -0.144874 -0.060853
5.68306 4.72235 4.47135 0.277084 -0.028414 -0.036933
3.04595 3.54226 6.60654 0.115116 -0.058193 -0.123989
3.31195 5.75331 5.07480 0.598467 -0.089958 0.047097
3.31837 2.21025 5.67224 -0.013982 0.057848 0.105471
6.08332 3.15195 4.53133 0.093633 0.000772 -0.084189
2.85681 5.17743 6.56846 0.118497 -0.092011 0.063853
4.85510 6.11773 4.44990 -0.382300 -0.192933 0.174938
3.37953 1.06273 6.59693 -0.047240 -0.165712 0.112368
2.24890 2.06185 4.65412 -0.095016 0.027518 -0.020240
6.62097 2.82648 3.18143 -0.020814 -0.256256 0.093461
7.07694 2.95340 5.62314 0.039011 -0.043785 -0.058680
1.43076 5.42649 6.96256 0.166824 0.151923 -0.427984
3.74908 5.83299 7.56948 0.032724 -0.126536 0.038239
3.92910 8.19278 5.15020 -0.480697 0.320125 -0.003838
4.70393 6.57315 3.04061 -0.226244 0.043346 0.126292
5.79469 7.03931 5.18850 -0.567504 -0.066193 0.078521
3.26649 7.80915 5.10236 0.377834 0.663335 -0.023534
-----------------------------------------------------------------------------------
total drift: -0.000149 -0.022092 0.008599
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.7757373457 eV
energy without entropy= -90.7920914074 energy(sigma->0) = -90.78118870
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.980 0.005 4.220
2 1.232 3.003 0.004 4.239
3 1.237 2.969 0.005 4.211
4 1.243 2.937 0.006 4.186
5 0.673 0.958 0.307 1.938
6 0.672 0.965 0.320 1.957
7 0.672 0.948 0.295 1.914
8 0.671 0.931 0.291 1.894
9 0.154 0.001 0.000 0.155
10 0.153 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.150 0.001 0.000 0.151
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.150
18 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 9.16 15.70 1.23 26.09
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.770
User time (sec): 158.954
System time (sec): 0.816
Elapsed time (sec): 159.939
Maximum memory used (kb): 888788.
Average memory used (kb): N/A
Minor page faults: 170512
Major page faults: 0
Voluntary context switches: 4089