./iterations/neb0_image01_iter296_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 10:18:59
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 0.461 0.259 0.481- 6 1.64 5 1.64
2 0.550 0.480 0.353- 6 1.64 8 1.64
3 0.322 0.365 0.688- 5 1.64 7 1.64
4 0.278 0.626 0.614- 18 0.97 7 1.66
5 0.327 0.246 0.575- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.592 0.340 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.509 0.729- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.335 0.116 0.646- 5 1.48
10 0.207 0.255 0.489- 5 1.48
11 0.659 0.253 0.328- 6 1.48
12 0.682 0.371 0.542- 6 1.49
13 0.108 0.492 0.740- 7 1.48
14 0.318 0.552 0.857- 7 1.48
15 0.411 0.688 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.679 0.618- 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)
0.460608200 0.259427040 0.480877240
0.549913490 0.479991180 0.353477840
0.322487250 0.365203720 0.687974540
0.277734410 0.625883000 0.613790490
0.327390120 0.246309060 0.575423840
0.592430820 0.340060650 0.427459420
0.255072380 0.509438720 0.729259240
0.540982490 0.644093400 0.359110500
0.334807680 0.115977660 0.645649100
0.207382650 0.254906890 0.488511150
0.659485830 0.253461230 0.327939070
0.681558590 0.371190920 0.542334290
0.108460820 0.492161910 0.739741800
0.317756050 0.551896390 0.856903050
0.411128770 0.688389070 0.301694920
0.653593870 0.703898970 0.282044920
0.550055680 0.691322320 0.501104000
0.359236840 0.678905410 0.617762460
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)
0.46060820 0.25942704 0.48087724
0.54991349 0.47999118 0.35347784
0.32248725 0.36520372 0.68797454
0.27773441 0.62588300 0.61379049
0.32739012 0.24630906 0.57542384
0.59243082 0.34006065 0.42745942
0.25507238 0.50943872 0.72925924
0.54098249 0.64409340 0.35911050
0.33480768 0.11597766 0.64564910
0.20738265 0.25490689 0.48851115
0.65948583 0.25346123 0.32793907
0.68155859 0.37119092 0.54233429
0.10846082 0.49216191 0.73974180
0.31775605 0.55189639 0.85690305
0.41112877 0.68838907 0.30169492
0.65359387 0.70389897 0.28204492
0.55005568 0.69132232 0.50110400
0.35923684 0.67890541 0.61776246
position of ions in cartesian coordinates (Angst):
4.60608200 2.59427040 4.80877240
5.49913490 4.79991180 3.53477840
3.22487250 3.65203720 6.87974540
2.77734410 6.25883000 6.13790490
3.27390120 2.46309060 5.75423840
5.92430820 3.40060650 4.27459420
2.55072380 5.09438720 7.29259240
5.40982490 6.44093400 3.59110500
3.34807680 1.15977660 6.45649100
2.07382650 2.54906890 4.88511150
6.59485830 2.53461230 3.27939070
6.81558590 3.71190920 5.42334290
1.08460820 4.92161910 7.39741800
3.17756050 5.51896390 8.56903050
4.11128770 6.88389070 3.01694920
6.53593870 7.03898970 2.82044920
5.50055680 6.91322320 5.01104000
3.59236840 6.78905410 6.17762460
--------------------------------------------------------------------------------------------------------
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 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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 1355
Maximum index for augmentation-charges 4061 (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) : 0.3636825E+03 (-0.1433490E+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 = 853.75460663
-Hartree energ DENC = -2647.32266188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90515591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01152778
eigenvalues EBANDS = -275.39095506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.68249136 eV
energy without entropy = 363.67096358 energy(sigma->0) = 363.67864877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3605228E+03 (-0.3482149E+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 = 853.75460663
-Hartree energ DENC = -2647.32266188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90515591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145911
eigenvalues EBANDS = -635.90370389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.15967386 eV
energy without entropy = 3.15821475 energy(sigma->0) = 3.15918749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9885352E+02 (-0.9851613E+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 = 853.75460663
-Hartree energ DENC = -2647.32266188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90515591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02162396
eigenvalues EBANDS = -734.77739364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.69385103 eV
energy without entropy = -95.71547499 energy(sigma->0) = -95.70105902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4569965E+01 (-0.4557117E+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 = 853.75460663
-Hartree energ DENC = -2647.32266188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90515591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03146910
eigenvalues EBANDS = -739.35720364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26381589 eV
energy without entropy = -100.29528500 energy(sigma->0) = -100.27430559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8785429E-01 (-0.8780778E-01)
number of electron 50.0000133 magnetization
augmentation part 2.6711957 magnetization
Broyden mixing:
rms(total) = 0.22296E+01 rms(broyden)= 0.22286E+01
rms(prec ) = 0.27392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2647.32266188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90515591
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03102714
eigenvalues EBANDS = -739.44461597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35167018 eV
energy without entropy = -100.38269732 energy(sigma->0) = -100.36201256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8637184E+01 (-0.3086243E+01)
number of electron 50.0000118 magnetization
augmentation part 2.1095886 magnetization
Broyden mixing:
rms(total) = 0.11739E+01 rms(broyden)= 0.11735E+01
rms(prec ) = 0.13071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1719
1.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2750.42702988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67889993
PAW double counting = 3116.43717050 -3054.85593373
entropy T*S EENTRO = 0.01931097
eigenvalues EBANDS = -632.95666155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71448595 eV
energy without entropy = -91.73379692 energy(sigma->0) = -91.72092294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8224560E+00 (-0.1851877E+00)
number of electron 50.0000115 magnetization
augmentation part 2.0221124 magnetization
Broyden mixing:
rms(total) = 0.48418E+00 rms(broyden)= 0.48411E+00
rms(prec ) = 0.59023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.1399 1.3877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2776.87869463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78719231
PAW double counting = 4762.57144809 -4701.10633046
entropy T*S EENTRO = 0.01854372
eigenvalues EBANDS = -607.67394678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89202993 eV
energy without entropy = -90.91057365 energy(sigma->0) = -90.89821117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3813721E+00 (-0.5605099E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0455632 magnetization
Broyden mixing:
rms(total) = 0.16808E+00 rms(broyden)= 0.16807E+00
rms(prec ) = 0.22834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2076 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2791.85019322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02725861
PAW double counting = 5483.22011289 -5421.75798549
entropy T*S EENTRO = 0.01843775
eigenvalues EBANDS = -593.55804620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51065785 eV
energy without entropy = -90.52909559 energy(sigma->0) = -90.51680376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8552422E-01 (-0.1360470E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0489414 magnetization
Broyden mixing:
rms(total) = 0.42771E-01 rms(broyden)= 0.42748E-01
rms(prec ) = 0.85096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5191
2.3705 1.1113 1.1113 1.4835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2807.87810308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06230892
PAW double counting = 5797.57893914 -5736.17327479
entropy T*S EENTRO = 0.01820373
eigenvalues EBANDS = -578.42296536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42513363 eV
energy without entropy = -90.44333736 energy(sigma->0) = -90.43120154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.5433563E-02 (-0.4541966E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0379183 magnetization
Broyden mixing:
rms(total) = 0.31699E-01 rms(broyden)= 0.31686E-01
rms(prec ) = 0.54130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5390
2.2802 2.2802 0.9045 1.1150 1.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2816.57300625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42869283
PAW double counting = 5835.62055278 -5774.22853731
entropy T*S EENTRO = 0.01801345
eigenvalues EBANDS = -570.07517339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41970007 eV
energy without entropy = -90.43771352 energy(sigma->0) = -90.42570455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3724402E-02 (-0.6474029E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0398461 magnetization
Broyden mixing:
rms(total) = 0.14557E-01 rms(broyden)= 0.14556E-01
rms(prec ) = 0.33044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5439
2.6731 1.9686 1.0845 1.0845 1.2262 1.2262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2817.66740425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38560237
PAW double counting = 5784.50116051 -5723.07686642
entropy T*S EENTRO = 0.01779881
eigenvalues EBANDS = -568.97347331
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42342447 eV
energy without entropy = -90.44122328 energy(sigma->0) = -90.42935741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3490586E-02 (-0.7321827E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0446853 magnetization
Broyden mixing:
rms(total) = 0.13109E-01 rms(broyden)= 0.13098E-01
rms(prec ) = 0.23405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
2.6215 2.6215 0.9569 1.1304 1.1304 1.0923 1.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2819.99115097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45022733
PAW double counting = 5780.53676026 -5719.09823656
entropy T*S EENTRO = 0.01754866
eigenvalues EBANDS = -566.73182159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42691506 eV
energy without entropy = -90.44446372 energy(sigma->0) = -90.43276461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.2727222E-02 (-0.1613700E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0432851 magnetization
Broyden mixing:
rms(total) = 0.76295E-02 rms(broyden)= 0.76283E-02
rms(prec ) = 0.14693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
3.3811 2.5483 2.0600 0.9281 1.0877 1.0877 1.0792 1.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2820.93387201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43923582
PAW double counting = 5761.48363235 -5700.04296482
entropy T*S EENTRO = 0.01759760
eigenvalues EBANDS = -565.78302904
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42964228 eV
energy without entropy = -90.44723988 energy(sigma->0) = -90.43550814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3055209E-02 (-0.1267635E-03)
number of electron 50.0000115 magnetization
augmentation part 2.0420531 magnetization
Broyden mixing:
rms(total) = 0.55826E-02 rms(broyden)= 0.55798E-02
rms(prec ) = 0.89917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7193
4.4433 2.4966 2.3292 1.1357 1.1357 1.0540 0.9087 0.9850 0.9850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2822.35743218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47383001
PAW double counting = 5771.45493281 -5710.01485325
entropy T*S EENTRO = 0.01753614
eigenvalues EBANDS = -564.39646884
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43269749 eV
energy without entropy = -90.45023363 energy(sigma->0) = -90.43854287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2159328E-02 (-0.3714268E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0409899 magnetization
Broyden mixing:
rms(total) = 0.43159E-02 rms(broyden)= 0.43147E-02
rms(prec ) = 0.64607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8044
5.3314 2.6734 2.3580 1.5542 1.0673 1.0673 1.0782 1.0782 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2822.87062218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48740127
PAW double counting = 5776.56562839 -5715.12883265
entropy T*S EENTRO = 0.01746616
eigenvalues EBANDS = -563.89565562
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43485681 eV
energy without entropy = -90.45232297 energy(sigma->0) = -90.44067887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1548003E-02 (-0.7102339E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0427984 magnetization
Broyden mixing:
rms(total) = 0.32970E-02 rms(broyden)= 0.32932E-02
rms(prec ) = 0.45855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8980
6.0785 3.0472 2.6027 1.8436 1.0293 1.0293 1.1483 1.1483 1.1353 0.9326
0.8828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2822.80751544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47264195
PAW double counting = 5771.57329912 -5710.13219982
entropy T*S EENTRO = 0.01742597
eigenvalues EBANDS = -563.94981442
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43640482 eV
energy without entropy = -90.45383078 energy(sigma->0) = -90.44221347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7310715E-03 (-0.1393714E-04)
number of electron 50.0000115 magnetization
augmentation part 2.0428319 magnetization
Broyden mixing:
rms(total) = 0.20793E-02 rms(broyden)= 0.20789E-02
rms(prec ) = 0.26553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9067
6.6665 3.1968 2.5279 2.1618 1.0428 1.0428 1.1382 1.1382 1.1596 0.8907
0.9576 0.9576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2822.85357990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47193551
PAW double counting = 5773.58852189 -5712.14743406
entropy T*S EENTRO = 0.01745510
eigenvalues EBANDS = -563.90379225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43713589 eV
energy without entropy = -90.45459099 energy(sigma->0) = -90.44295426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2333635E-03 (-0.8251862E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0425494 magnetization
Broyden mixing:
rms(total) = 0.85422E-03 rms(broyden)= 0.85278E-03
rms(prec ) = 0.11610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9304
6.9003 3.3739 2.4878 2.4878 1.5790 1.0483 1.0483 1.1631 1.1631 1.0383
1.0383 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2822.81642505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46973087
PAW double counting = 5773.77673663 -5712.33556552
entropy T*S EENTRO = 0.01745636
eigenvalues EBANDS = -563.93906036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43736925 eV
energy without entropy = -90.45482561 energy(sigma->0) = -90.44318804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1489992E-03 (-0.2518661E-05)
number of electron 50.0000115 magnetization
augmentation part 2.0422572 magnetization
Broyden mixing:
rms(total) = 0.45802E-03 rms(broyden)= 0.45745E-03
rms(prec ) = 0.62599E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9609
7.3506 4.1587 2.6891 2.2860 1.8048 1.0396 1.0396 1.1302 1.1302 1.0791
1.0791 0.9542 0.8556 0.8556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2822.82465537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47066165
PAW double counting = 5774.79859332 -5713.35786796
entropy T*S EENTRO = 0.01744722
eigenvalues EBANDS = -563.93145494
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43751825 eV
energy without entropy = -90.45496547 energy(sigma->0) = -90.44333399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2985881E-04 (-0.3164153E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0422098 magnetization
Broyden mixing:
rms(total) = 0.51699E-03 rms(broyden)= 0.51694E-03
rms(prec ) = 0.64669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9606
7.5098 4.2024 2.5539 2.1458 2.1458 1.0606 1.0606 1.2095 1.2095 1.3854
1.1272 1.1272 0.8953 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2822.83205501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47129769
PAW double counting = 5775.14893297 -5713.70831272
entropy T*S EENTRO = 0.01745022
eigenvalues EBANDS = -563.92461907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43754811 eV
energy without entropy = -90.45499833 energy(sigma->0) = -90.44336485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.3762403E-04 (-0.5684340E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0422318 magnetization
Broyden mixing:
rms(total) = 0.32332E-03 rms(broyden)= 0.32322E-03
rms(prec ) = 0.41644E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9943
7.7395 4.7162 2.8754 2.6625 2.1210 1.6453 1.0435 1.0435 1.1163 1.1163
1.1018 1.1018 0.9223 0.9223 0.8902 0.8902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2822.82258836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47100979
PAW double counting = 5774.10917093 -5712.66865528
entropy T*S EENTRO = 0.01745183
eigenvalues EBANDS = -563.93373246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43758573 eV
energy without entropy = -90.45503756 energy(sigma->0) = -90.44340301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.8145712E-05 (-0.3156204E-06)
number of electron 50.0000115 magnetization
augmentation part 2.0422318 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 853.75460663
-Hartree energ DENC = -2822.81294194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47047941
PAW double counting = 5773.86202537 -5712.42134157
entropy T*S EENTRO = 0.01744768
eigenvalues EBANDS = -563.94302064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43759388 eV
energy without entropy = -90.45504156 energy(sigma->0) = -90.44340977
--------------------------------------------------------------------------------------------------------
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 -79.6907 2 -79.7042 3 -79.6766 4 -79.6321 5 -93.0871
6 -93.0822 7 -92.9710 8 -92.8387 9 -39.6664 10 -39.6385
11 -39.6390 12 -39.6303 13 -39.6339 14 -39.6640 15 -39.7469
16 -39.7660 17 -39.8931 18 -43.9015
E-fermi : -5.8211 XC(G=0): -2.6534 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2208 2.00000
2 -24.0119 2.00000
3 -23.6929 2.00000
4 -23.3676 2.00000
5 -14.1178 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.033 -0.020 0.000 0.042 0.025 -0.000
-16.764 20.570 0.042 0.025 -0.000 -0.053 -0.032 0.000
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-0.020 0.025 0.019 -10.259 0.067 -0.026 12.673 -0.090
0.000 -0.000 -0.043 0.067 -10.340 0.057 -0.090 12.781
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-0.000 0.000 0.057 -0.090 12.781 -0.076 0.121 -15.720
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.115 0.067 -0.000 0.046 0.027 -0.000
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-0.000 0.000 0.058 -0.093 0.408 0.017 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -38.46606 883.68983 8.52879 -11.76774 -101.82873 -595.55437
Hartree 704.80732 1328.07113 789.94157 -33.93472 -59.74212 -429.68218
E(xc) -204.28413 -203.68169 -204.47551 0.14520 -0.09613 -0.30891
Local -1243.68506 -2767.57503 -1391.43094 56.17981 157.62161 1013.73403
n-local 17.16032 17.11358 15.80359 0.35307 -0.29339 -0.16096
augment 7.04166 6.52588 8.13333 -0.70046 0.21811 0.37930
Kinetic 747.30655 725.78148 763.48631 -10.29872 4.22290 11.58288
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5863506 -2.5417702 -2.4798094 -0.0235745 0.1022535 -0.0102076
in kB -4.1437924 -4.0723666 -3.9730944 -0.0377705 0.1638283 -0.0163544
external PRESSURE = -4.0630845 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.265E+02 0.161E+03 0.592E+02 0.266E+02 -.174E+03 -.674E+02 -.137E+00 0.136E+02 0.819E+01 -.296E-04 -.838E-03 0.103E-03
-.468E+02 -.348E+02 0.141E+03 0.402E+02 0.295E+02 -.157E+03 0.662E+01 0.531E+01 0.160E+02 0.591E-03 0.417E-03 -.391E-03
0.129E+02 0.662E+02 -.153E+03 -.954E+00 -.707E+02 0.167E+03 -.119E+02 0.452E+01 -.143E+02 -.365E-03 -.258E-03 0.233E-03
0.981E+02 -.153E+03 0.434E+02 -.128E+03 0.154E+03 -.672E+02 0.295E+02 -.131E+01 0.239E+02 -.103E-02 0.666E-03 -.537E-04
0.103E+03 0.139E+03 0.170E+00 -.106E+03 -.141E+03 -.461E+00 0.296E+01 0.225E+01 0.182E+00 -.489E-03 -.771E-03 0.217E-04
-.157E+03 0.654E+02 0.185E+02 0.160E+03 -.665E+02 -.179E+02 -.378E+01 0.107E+01 -.615E+00 0.537E-03 -.120E-03 -.137E-04
0.895E+02 -.407E+02 -.139E+03 -.913E+02 0.424E+02 0.141E+03 0.176E+01 -.161E+01 -.254E+01 -.387E-03 0.106E-02 -.211E-03
-.258E+02 -.144E+03 0.421E+02 0.255E+02 0.148E+03 -.423E+02 0.242E+00 -.324E+01 0.170E+00 0.817E-05 0.362E-03 -.723E-04
0.648E+01 0.452E+02 -.220E+02 -.631E+01 -.481E+02 0.235E+02 -.159E+00 0.282E+01 -.152E+01 -.693E-04 -.124E-03 0.218E-04
0.450E+02 0.141E+02 0.265E+02 -.476E+02 -.139E+02 -.284E+02 0.257E+01 -.181E+00 0.188E+01 -.752E-04 -.868E-04 0.573E-04
-.320E+02 0.304E+02 0.315E+02 0.335E+02 -.323E+02 -.337E+02 -.147E+01 0.190E+01 0.218E+01 0.675E-04 -.902E-04 -.305E-04
-.426E+02 -.493E+00 -.300E+02 0.445E+02 0.116E+01 0.325E+02 -.190E+01 -.647E+00 -.244E+01 0.123E-03 -.248E-04 0.680E-04
0.494E+02 0.650E-02 -.166E+02 -.527E+02 -.372E+00 0.168E+02 0.320E+01 0.362E+00 -.230E+00 -.393E-04 0.439E-04 0.836E-05
-.821E+01 -.163E+02 -.461E+02 0.958E+01 0.172E+02 0.489E+02 -.133E+01 -.910E+00 -.274E+01 -.189E-04 0.770E-04 0.472E-04
0.273E+02 -.247E+02 0.251E+02 -.300E+02 0.256E+02 -.263E+02 0.277E+01 -.932E+00 0.121E+01 0.304E-04 0.615E-04 -.109E-04
-.303E+02 -.255E+02 0.232E+02 0.326E+02 0.268E+02 -.249E+02 -.236E+01 -.126E+01 0.162E+01 -.242E-04 0.574E-04 -.918E-05
-.166E+02 -.293E+02 -.244E+02 0.168E+02 0.303E+02 0.272E+02 -.250E+00 -.957E+00 -.280E+01 -.597E-06 0.981E-04 0.135E-04
-.658E+02 -.686E+02 -.785E+01 0.726E+02 0.731E+02 0.795E+01 -.679E+01 -.462E+01 -.137E+00 -.563E-03 -.209E-03 0.289E-05
-----------------------------------------------------------------------------------------------
-.196E+02 -.161E+02 -.280E+02 0.568E-13 0.853E-13 0.169E-13 0.196E+02 0.161E+02 0.280E+02 -.174E-02 0.318E-03 -.216E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60608 2.59427 4.80877 -0.056183 -0.044123 0.024879
5.49913 4.79991 3.53478 -0.003745 0.008503 -0.051525
3.22487 3.65204 6.87975 0.076684 0.060558 0.094263
2.77734 6.25883 6.13790 0.053332 0.039073 0.025089
3.27390 2.46309 5.75424 0.049387 -0.055485 -0.107339
5.92431 3.40061 4.27459 0.043964 0.009623 -0.002594
2.55072 5.09439 7.29259 -0.028412 0.112515 -0.047158
5.40982 6.44093 3.59110 -0.035968 0.034810 0.004024
3.34808 1.15978 6.45649 0.009347 -0.056216 0.054054
2.07383 2.54907 4.88511 -0.081932 -0.004938 -0.063063
6.59486 2.53461 3.27939 0.023536 -0.037997 -0.068946
6.81559 3.71191 5.42334 0.030885 0.021959 0.080569
1.08461 4.92162 7.39742 -0.102042 -0.003490 0.001581
3.17756 5.51896 8.56903 0.043263 -0.026491 0.092743
4.11129 6.88389 3.01695 -0.015486 -0.004317 -0.017436
6.53594 7.03899 2.82045 0.024952 -0.002866 -0.001908
5.50056 6.91322 5.01104 0.014568 0.017933 0.022118
3.59237 6.78905 6.17762 -0.046148 -0.069052 -0.039351
-----------------------------------------------------------------------------------
total drift: 0.010106 0.007495 -0.021390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4375938792 eV
energy without entropy= -90.4550415582 energy(sigma->0) = -90.44340977
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.982 0.005 4.221
2 1.233 2.977 0.005 4.215
3 1.237 2.975 0.005 4.217
4 1.245 2.943 0.010 4.199
5 0.672 0.963 0.311 1.946
6 0.671 0.963 0.313 1.947
7 0.676 0.966 0.301 1.942
8 0.687 0.978 0.206 1.871
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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): 156.146
User time (sec): 154.890
System time (sec): 1.256
Elapsed time (sec): 156.304
Maximum memory used (kb): 893164.
Average memory used (kb): N/A
Minor page faults: 164147
Major page faults: 0
Voluntary context switches: 3193