./iterations/neb0_image01_iter257_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 08:30:01
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 0.463 0.259 0.480- 6 1.64 5 1.64
2 0.555 0.478 0.350- 6 1.64 8 1.64
3 0.322 0.370 0.683- 5 1.64 7 1.64
4 0.272 0.633 0.622- 18 0.97 7 1.66
5 0.327 0.249 0.572- 9 1.48 10 1.49 1 1.64 3 1.64
6 0.596 0.339 0.426- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.254 0.511 0.733- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.540 0.641 0.359- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.332 0.120 0.644- 5 1.48
10 0.209 0.258 0.483- 5 1.49
11 0.663 0.252 0.327- 6 1.48
12 0.683 0.372 0.542- 6 1.49
13 0.107 0.494 0.747- 7 1.48
14 0.321 0.547 0.861- 7 1.49
15 0.407 0.681 0.306- 8 1.49
16 0.650 0.706 0.281- 8 1.49
17 0.553 0.687 0.501- 8 1.50
18 0.359 0.676 0.616- 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)
0.462539310 0.259468660 0.479647660
0.554831520 0.477961390 0.349701800
0.321641000 0.369692540 0.683110550
0.271763610 0.632641890 0.622008090
0.327289620 0.249256860 0.571635050
0.595518660 0.338702200 0.426300350
0.254065380 0.510912350 0.732989740
0.540321890 0.641413780 0.358837140
0.331910060 0.119727900 0.643964470
0.208587270 0.258147150 0.482511530
0.662602110 0.251514080 0.326935730
0.682756460 0.371682460 0.542356490
0.107470550 0.494217520 0.746709240
0.321097930 0.546960130 0.860657570
0.407006690 0.681318180 0.305884330
0.649520860 0.705752690 0.280748810
0.552513760 0.687137180 0.501219290
0.358649230 0.676010750 0.615840060
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)
0.46253931 0.25946866 0.47964766
0.55483152 0.47796139 0.34970180
0.32164100 0.36969254 0.68311055
0.27176361 0.63264189 0.62200809
0.32728962 0.24925686 0.57163505
0.59551866 0.33870220 0.42630035
0.25406538 0.51091235 0.73298974
0.54032189 0.64141378 0.35883714
0.33191006 0.11972790 0.64396447
0.20858727 0.25814715 0.48251153
0.66260211 0.25151408 0.32693573
0.68275646 0.37168246 0.54235649
0.10747055 0.49421752 0.74670924
0.32109793 0.54696013 0.86065757
0.40700669 0.68131818 0.30588433
0.64952086 0.70575269 0.28074881
0.55251376 0.68713718 0.50121929
0.35864923 0.67601075 0.61584006
position of ions in cartesian coordinates (Angst):
4.62539310 2.59468660 4.79647660
5.54831520 4.77961390 3.49701800
3.21641000 3.69692540 6.83110550
2.71763610 6.32641890 6.22008090
3.27289620 2.49256860 5.71635050
5.95518660 3.38702200 4.26300350
2.54065380 5.10912350 7.32989740
5.40321890 6.41413780 3.58837140
3.31910060 1.19727900 6.43964470
2.08587270 2.58147150 4.82511530
6.62602110 2.51514080 3.26935730
6.82756460 3.71682460 5.42356490
1.07470550 4.94217520 7.46709240
3.21097930 5.46960130 8.60657570
4.07006690 6.81318180 3.05884330
6.49520860 7.05752690 2.80748810
5.52513760 6.87137180 5.01219290
3.58649230 6.76010750 6.15840060
--------------------------------------------------------------------------------------------------------
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 4060 (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) : 0.3629328E+03 (-0.1433239E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2632.58862262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86779500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00979751
eigenvalues EBANDS = -275.52950109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.93275252 eV
energy without entropy = 362.92295501 energy(sigma->0) = 362.92948668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.3597697E+03 (-0.3461005E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2632.58862262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86779500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00158476
eigenvalues EBANDS = -635.29096150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.16307937 eV
energy without entropy = 3.16149461 energy(sigma->0) = 3.16255111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9875329E+02 (-0.9840303E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2632.58862262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86779500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02182958
eigenvalues EBANDS = -734.06449761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.59021193 eV
energy without entropy = -95.61204151 energy(sigma->0) = -95.59748846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4661416E+01 (-0.4649088E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2632.58862262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86779500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03102720
eigenvalues EBANDS = -738.73511107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25162777 eV
energy without entropy = -100.28265497 energy(sigma->0) = -100.26197017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9144764E-01 (-0.9140804E-01)
number of electron 50.0000134 magnetization
augmentation part 2.6711247 magnetization
Broyden mixing:
rms(total) = 0.22249E+01 rms(broyden)= 0.22239E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2632.58862262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86779500
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03060963
eigenvalues EBANDS = -738.82614115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34307541 eV
energy without entropy = -100.37368505 energy(sigma->0) = -100.35327862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) : 0.8637260E+01 (-0.3092374E+01)
number of electron 50.0000113 magnetization
augmentation part 2.1082034 magnetization
Broyden mixing:
rms(total) = 0.11707E+01 rms(broyden)= 0.11703E+01
rms(prec ) = 0.13032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1688
1.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2735.67200987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64360689
PAW double counting = 3109.56601234 -3047.98188153
entropy T*S EENTRO = 0.02168317
eigenvalues EBANDS = -632.36684347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70581554 eV
energy without entropy = -91.72749871 energy(sigma->0) = -91.71304326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8124099E+00 (-0.1833728E+00)
number of electron 50.0000111 magnetization
augmentation part 2.0210653 magnetization
Broyden mixing:
rms(total) = 0.48474E+00 rms(broyden)= 0.48467E+00
rms(prec ) = 0.59027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
1.1410 1.3856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2761.86893517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73869384
PAW double counting = 4742.43559027 -4680.96213924
entropy T*S EENTRO = 0.01973900
eigenvalues EBANDS = -607.33997126
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89340563 eV
energy without entropy = -90.91314463 energy(sigma->0) = -90.89998529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3793173E+00 (-0.5573316E-01)
number of electron 50.0000112 magnetization
augmentation part 2.0445130 magnetization
Broyden mixing:
rms(total) = 0.16774E+00 rms(broyden)= 0.16772E+00
rms(prec ) = 0.22734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4690
2.2052 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2776.74940819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.97796793
PAW double counting = 5460.94638550 -5399.47406866
entropy T*S EENTRO = 0.01868743
eigenvalues EBANDS = -593.31726927
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51408833 eV
energy without entropy = -90.53277576 energy(sigma->0) = -90.52031747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8356415E-01 (-0.1348582E-01)
number of electron 50.0000112 magnetization
augmentation part 2.0477251 magnetization
Broyden mixing:
rms(total) = 0.42488E-01 rms(broyden)= 0.42465E-01
rms(prec ) = 0.83924E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
2.3853 1.1090 1.1090 1.5190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2792.66863689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01072137
PAW double counting = 5772.27313102 -5710.85683350
entropy T*S EENTRO = 0.01814764
eigenvalues EBANDS = -578.29067074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43052417 eV
energy without entropy = -90.44867182 energy(sigma->0) = -90.43657339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.4808672E-02 (-0.4603882E-02)
number of electron 50.0000111 magnetization
augmentation part 2.0366027 magnetization
Broyden mixing:
rms(total) = 0.31794E-01 rms(broyden)= 0.31780E-01
rms(prec ) = 0.53492E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5483
2.2946 2.2946 0.9127 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2801.42748976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38376324
PAW double counting = 5810.66119368 -5749.25907473
entropy T*S EENTRO = 0.01787495
eigenvalues EBANDS = -569.88559982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42571550 eV
energy without entropy = -90.44359045 energy(sigma->0) = -90.43167382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3904011E-02 (-0.6607901E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0390991 magnetization
Broyden mixing:
rms(total) = 0.13443E-01 rms(broyden)= 0.13442E-01
rms(prec ) = 0.31634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5497
2.6734 1.9609 1.0329 1.1681 1.2314 1.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2802.26990421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32778189
PAW double counting = 5756.93218075 -5695.49644476
entropy T*S EENTRO = 0.01756539
eigenvalues EBANDS = -569.02441550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42961951 eV
energy without entropy = -90.44718491 energy(sigma->0) = -90.43547464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3620157E-02 (-0.7035182E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0438154 magnetization
Broyden mixing:
rms(total) = 0.13195E-01 rms(broyden)= 0.13184E-01
rms(prec ) = 0.23114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
2.6064 2.6064 0.9543 1.1234 1.1234 1.0908 1.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2804.59592641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39538851
PAW double counting = 5754.72722028 -5693.27862227
entropy T*S EENTRO = 0.01717835
eigenvalues EBANDS = -566.78209506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43323967 eV
energy without entropy = -90.45041802 energy(sigma->0) = -90.43896578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) :-0.2540729E-02 (-0.1613964E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0420651 magnetization
Broyden mixing:
rms(total) = 0.73875E-02 rms(broyden)= 0.73861E-02
rms(prec ) = 0.14440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6448
3.3030 2.5869 1.9890 0.9250 1.0881 1.0881 1.0892 1.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2805.51248095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38797458
PAW double counting = 5738.14937438 -5676.69975006
entropy T*S EENTRO = 0.01721198
eigenvalues EBANDS = -565.86172726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43578040 eV
energy without entropy = -90.45299237 energy(sigma->0) = -90.44151772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3040485E-02 (-0.1292151E-03)
number of electron 50.0000111 magnetization
augmentation part 2.0408440 magnetization
Broyden mixing:
rms(total) = 0.59307E-02 rms(broyden)= 0.59277E-02
rms(prec ) = 0.92375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
4.3924 2.4206 2.4206 1.1417 1.1417 1.0531 0.8950 0.9782 0.9782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2806.89406801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41997677
PAW double counting = 5746.43457988 -5684.98524783
entropy T*S EENTRO = 0.01709946
eigenvalues EBANDS = -564.51477808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43882088 eV
energy without entropy = -90.45592034 energy(sigma->0) = -90.44452070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1940671E-02 (-0.3736035E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0397135 magnetization
Broyden mixing:
rms(total) = 0.48219E-02 rms(broyden)= 0.48207E-02
rms(prec ) = 0.70030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7737
5.1471 2.6311 2.3893 1.4320 1.0719 1.0719 1.0752 1.0752 0.9218 0.9218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2807.44839409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43651735
PAW double counting = 5752.02658656 -5690.58056405
entropy T*S EENTRO = 0.01699782
eigenvalues EBANDS = -563.97552208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44076155 eV
energy without entropy = -90.45775937 energy(sigma->0) = -90.44642749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1438788E-02 (-0.8172319E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0417394 magnetization
Broyden mixing:
rms(total) = 0.33248E-02 rms(broyden)= 0.33200E-02
rms(prec ) = 0.46684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8794
6.1030 2.9880 2.5549 1.8672 1.0217 1.0217 1.1312 1.1312 1.0402 0.9338
0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2807.35578607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42037068
PAW double counting = 5746.01682285 -5684.56612608
entropy T*S EENTRO = 0.01694884
eigenvalues EBANDS = -564.05804749
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44220034 eV
energy without entropy = -90.45914918 energy(sigma->0) = -90.44784995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7325477E-03 (-0.1194563E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0418081 magnetization
Broyden mixing:
rms(total) = 0.27600E-02 rms(broyden)= 0.27598E-02
rms(prec ) = 0.34828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8999
6.6094 3.1855 2.4968 2.2076 1.0436 1.0436 1.1410 1.1410 1.1100 0.9064
0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2807.38987907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41849879
PAW double counting = 5747.26176287 -5685.81111691
entropy T*S EENTRO = 0.01697797
eigenvalues EBANDS = -564.02279346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44293289 eV
energy without entropy = -90.45991086 energy(sigma->0) = -90.44859221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2943558E-03 (-0.1174149E-04)
number of electron 50.0000111 magnetization
augmentation part 2.0414810 magnetization
Broyden mixing:
rms(total) = 0.94562E-03 rms(broyden)= 0.94339E-03
rms(prec ) = 0.12640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
6.9832 3.5767 2.4869 2.4869 1.7459 1.0560 1.0560 1.1503 1.1503 0.9873
0.9873 0.8870 0.8870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2807.36493851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41651278
PAW double counting = 5748.36305288 -5686.91220957
entropy T*S EENTRO = 0.01698339
eigenvalues EBANDS = -564.04624514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44322724 eV
energy without entropy = -90.46021063 energy(sigma->0) = -90.44888837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 517
total energy-change (2. order) :-0.1441564E-03 (-0.3351841E-05)
number of electron 50.0000111 magnetization
augmentation part 2.0410763 magnetization
Broyden mixing:
rms(total) = 0.73005E-03 rms(broyden)= 0.72942E-03
rms(prec ) = 0.89891E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9676
7.2963 4.1325 2.7268 2.2152 1.9589 1.0471 1.0471 1.1478 1.1478 1.0833
1.0833 0.9743 0.8429 0.8429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2807.39717803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41917111
PAW double counting = 5750.31334259 -5688.86328482
entropy T*S EENTRO = 0.01697246
eigenvalues EBANDS = -564.01601165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44337140 eV
energy without entropy = -90.46034386 energy(sigma->0) = -90.44902889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3004312E-04 (-0.4810107E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0410165 magnetization
Broyden mixing:
rms(total) = 0.80546E-03 rms(broyden)= 0.80539E-03
rms(prec ) = 0.98575E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9901
7.6068 4.2979 2.5249 2.3029 2.3029 1.6411 1.0649 1.0649 1.1516 1.1516
1.0603 1.0603 0.9026 0.8597 0.8597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2807.40125030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41957095
PAW double counting = 5750.28910393 -5688.83917399
entropy T*S EENTRO = 0.01698185
eigenvalues EBANDS = -564.01225082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44340144 eV
energy without entropy = -90.46038329 energy(sigma->0) = -90.44906206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3053925E-04 (-0.6310870E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0410768 magnetization
Broyden mixing:
rms(total) = 0.39987E-03 rms(broyden)= 0.39978E-03
rms(prec ) = 0.51054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
7.6834 4.5373 2.7857 2.7857 2.1191 1.6300 1.0562 1.0562 1.0672 1.0672
1.0642 1.0642 0.9081 0.8272 0.8301 0.8301
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2807.38044074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41857852
PAW double counting = 5748.81825540 -5687.36825199
entropy T*S EENTRO = 0.01698134
eigenvalues EBANDS = -564.03217145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44343198 eV
energy without entropy = -90.46041332 energy(sigma->0) = -90.44909243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5835086E-05 (-0.5228518E-06)
number of electron 50.0000111 magnetization
augmentation part 2.0410768 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 838.44846574
-Hartree energ DENC = -2807.37348889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41818560
PAW double counting = 5748.62304913 -5687.17291619
entropy T*S EENTRO = 0.01697459
eigenvalues EBANDS = -564.03885900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44343782 eV
energy without entropy = -90.46041241 energy(sigma->0) = -90.44909601
--------------------------------------------------------------------------------------------------------
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 -79.7153 2 -79.7236 3 -79.6713 4 -79.5921 5 -93.1142
6 -93.1192 7 -92.9551 8 -92.8656 9 -39.6549 10 -39.6483
11 -39.6696 12 -39.6600 13 -39.6283 14 -39.6169 15 -39.7840
16 -39.7982 17 -39.9238 18 -43.8591
E-fermi : -5.8281 XC(G=0): -2.6571 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2038 2.00000
2 -24.0089 2.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.769 20.577 0.043 0.024 -0.001 -0.054 -0.030 0.002
-0.034 0.043 -10.248 0.018 -0.040 12.659 -0.024 0.054
-0.019 0.024 0.018 -10.262 0.067 -0.024 12.678 -0.090
0.001 -0.001 -0.040 0.067 -10.348 0.054 -0.090 12.792
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0.024 -0.030 -0.024 12.678 -0.090 0.032 -15.581 0.120
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 -17.42510 854.98455 0.88698 -30.58452 -86.28802 -596.56313
Hartree 713.89952 1309.65941 783.82250 -41.45889 -48.58397 -425.37798
E(xc) -204.17413 -203.65000 -204.42201 0.09883 -0.08903 -0.34284
Local -1270.81842 -2722.90123 -1378.10652 80.22916 130.45755 1007.99264
n-local 17.22345 16.78138 15.92084 0.34866 -0.34283 -0.18511
augment 6.86450 6.69297 8.13296 -0.57415 0.26822 0.53206
Kinetic 743.99228 728.34910 763.34382 -8.10129 4.48436 13.90103
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9048360 -2.5507674 -2.8883827 -0.0421914 -0.0937174 -0.0433384
in kB -4.6540624 -4.0867817 -4.6277013 -0.0675981 -0.1501518 -0.0694357
external PRESSURE = -4.4561818 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
-----------------------------------------------------------------------------------------------
-.268E+02 0.161E+03 0.557E+02 0.272E+02 -.174E+03 -.634E+02 -.421E+00 0.138E+02 0.772E+01 -.399E-03 -.103E-02 0.231E-03
-.508E+02 -.339E+02 0.143E+03 0.457E+02 0.284E+02 -.160E+03 0.501E+01 0.547E+01 0.173E+02 0.633E-03 0.348E-03 -.114E-02
0.136E+02 0.635E+02 -.142E+03 -.160E+01 -.674E+02 0.154E+03 -.119E+02 0.382E+01 -.124E+02 -.295E-03 -.295E-03 0.380E-03
0.101E+03 -.159E+03 0.347E+02 -.133E+03 0.165E+03 -.535E+02 0.327E+02 -.610E+01 0.189E+02 -.131E-02 0.920E-03 -.476E-04
0.104E+03 0.136E+03 0.163E+01 -.107E+03 -.138E+03 -.191E+01 0.295E+01 0.249E+01 0.295E+00 -.540E-03 -.667E-03 0.203E-03
-.156E+03 0.665E+02 0.157E+02 0.159E+03 -.674E+02 -.151E+02 -.369E+01 0.876E+00 -.592E+00 0.631E-03 -.190E-03 -.562E-04
0.861E+02 -.353E+02 -.141E+03 -.877E+02 0.369E+02 0.143E+03 0.159E+01 -.144E+01 -.250E+01 -.361E-03 0.115E-02 -.339E-03
-.210E+02 -.145E+03 0.396E+02 0.207E+02 0.148E+03 -.397E+02 0.267E+00 -.302E+01 0.100E+00 0.582E-04 0.505E-03 -.230E-03
0.731E+01 0.449E+02 -.222E+02 -.721E+01 -.477E+02 0.238E+02 -.978E-01 0.279E+01 -.156E+01 -.707E-04 -.129E-03 0.505E-04
0.444E+02 0.136E+02 0.271E+02 -.470E+02 -.134E+02 -.291E+02 0.253E+01 -.184E+00 0.191E+01 -.840E-04 -.765E-04 0.586E-04
-.318E+02 0.306E+02 0.311E+02 0.333E+02 -.326E+02 -.332E+02 -.146E+01 0.189E+01 0.217E+01 0.101E-03 -.120E-03 -.960E-04
-.419E+02 -.869E+00 -.305E+02 0.438E+02 0.155E+01 0.330E+02 -.185E+01 -.690E+00 -.246E+01 0.168E-03 -.138E-04 0.122E-03
0.488E+02 0.590E+00 -.175E+02 -.520E+02 -.954E+00 0.179E+02 0.319E+01 0.342E+00 -.295E+00 -.545E-04 0.545E-04 0.102E-04
-.959E+01 -.143E+02 -.459E+02 0.110E+02 0.151E+02 0.487E+02 -.142E+01 -.768E+00 -.273E+01 -.872E-05 0.787E-04 0.667E-04
0.284E+02 -.240E+02 0.241E+02 -.312E+02 0.248E+02 -.253E+02 0.284E+01 -.831E+00 0.111E+01 -.132E-04 0.842E-04 -.628E-04
-.292E+02 -.266E+02 0.233E+02 0.315E+02 0.279E+02 -.250E+02 -.231E+01 -.135E+01 0.164E+01 0.164E-04 0.769E-04 -.628E-04
-.166E+02 -.288E+02 -.246E+02 0.169E+02 0.297E+02 0.275E+02 -.328E+00 -.931E+00 -.280E+01 0.179E-04 0.135E-03 0.702E-04
-.704E+02 -.607E+02 0.109E+01 0.776E+02 0.645E+02 -.182E+01 -.723E+01 -.383E+01 0.700E+00 -.805E-03 -.227E-03 0.917E-04
-----------------------------------------------------------------------------------------------
-.204E+02 -.124E+02 -.264E+02 0.853E-13 0.114E-12 0.346E-13 0.204E+02 0.124E+02 0.264E+02 -.231E-02 0.602E-03 -.755E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.62539 2.59469 4.79648 -0.024485 -0.005231 0.005603
5.54832 4.77961 3.49702 -0.007900 -0.034364 -0.005429
3.21641 3.69693 6.83111 0.080306 -0.087994 -0.028721
2.71764 6.32642 6.22008 0.059562 -0.036329 0.040571
3.27290 2.49257 5.71635 0.005093 0.011450 0.014636
5.95519 3.38702 4.26300 0.001910 0.014017 -0.016453
2.54065 5.10912 7.32990 -0.021272 0.179199 -0.068553
5.40322 6.41414 3.58837 -0.023651 0.059339 0.001546
3.31910 1.19728 6.43964 0.005060 -0.030358 0.023132
2.08587 2.58147 4.82512 -0.032512 0.001229 -0.042299
6.62602 2.51514 3.26936 0.017366 -0.035929 0.008003
6.82756 3.71682 5.42356 0.031435 -0.011294 0.032635
1.07471 4.94218 7.46709 -0.061218 -0.022322 0.017784
3.21098 5.46960 8.60658 0.014587 -0.024930 0.055432
4.07007 6.81318 3.05884 0.018949 0.019931 -0.009458
6.49521 7.05753 2.80749 0.005996 0.021716 -0.036450
5.52514 6.87137 5.01219 -0.031514 -0.003279 0.031186
3.58649 6.76011 6.15840 -0.037712 -0.014849 -0.023165
-----------------------------------------------------------------------------------
total drift: 0.014199 -0.003967 0.002224
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4434378177 eV
energy without entropy= -90.4604124088 energy(sigma->0) = -90.44909601
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.981 0.005 4.220
2 1.234 2.976 0.005 4.215
3 1.236 2.976 0.005 4.216
4 1.246 2.941 0.011 4.198
5 0.671 0.958 0.309 1.938
6 0.671 0.960 0.311 1.941
7 0.675 0.964 0.300 1.940
8 0.687 0.979 0.206 1.872
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 157.963
User time (sec): 157.239
System time (sec): 0.724
Elapsed time (sec): 158.151
Maximum memory used (kb): 889128.
Average memory used (kb): N/A
Minor page faults: 108344
Major page faults: 0
Voluntary context switches: 2946