iterations/neb0_image08_iter172_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 04:30:42
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 5 1.64 6 1.64
2 0.588 0.458 0.411- 6 1.64 8 1.65
3 0.314 0.348 0.681- 7 1.65 5 1.65
4 0.377 0.569 0.539- 8 1.64 7 1.64
5 0.330 0.221 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.612 0.300 0.450- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.512 0.599 0.450- 16 1.49 17 1.49 4 1.64 2 1.65
9 0.330 0.097 0.658- 5 1.49
10 0.218 0.223 0.478- 5 1.49
11 0.663 0.231 0.329- 6 1.48
12 0.708 0.291 0.564- 6 1.49
13 0.157 0.549 0.661- 7 1.49
14 0.364 0.568 0.796- 7 1.49
15 0.317 0.894 0.465- 18 0.76
16 0.468 0.667 0.325- 8 1.49
17 0.607 0.684 0.528- 8 1.49
18 0.273 0.834 0.452- 15 0.76
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)
0.471034270 0.228400070 0.492930470
0.588050450 0.458300070 0.410790260
0.314418740 0.347765430 0.680841890
0.377098300 0.569323340 0.539079310
0.330171800 0.220595940 0.576625550
0.612080880 0.300461600 0.449998580
0.300871990 0.511820660 0.672862990
0.511840970 0.598707030 0.450317340
0.330070330 0.096605640 0.658456650
0.218314890 0.222541740 0.478136810
0.663034680 0.231264490 0.329286040
0.707918450 0.290989690 0.564000050
0.157283890 0.548913380 0.661018200
0.363689490 0.567906720 0.795586970
0.316708270 0.894427630 0.465405860
0.468054430 0.666808350 0.325219170
0.606770510 0.683510450 0.528083850
0.272673910 0.834175630 0.452417800
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)
0.47103427 0.22840007 0.49293047
0.58805045 0.45830007 0.41079026
0.31441874 0.34776543 0.68084189
0.37709830 0.56932334 0.53907931
0.33017180 0.22059594 0.57662555
0.61208088 0.30046160 0.44999858
0.30087199 0.51182066 0.67286299
0.51184097 0.59870703 0.45031734
0.33007033 0.09660564 0.65845665
0.21831489 0.22254174 0.47813681
0.66303468 0.23126449 0.32928604
0.70791845 0.29098969 0.56400005
0.15728389 0.54891338 0.66101820
0.36368949 0.56790672 0.79558697
0.31670827 0.89442763 0.46540586
0.46805443 0.66680835 0.32521917
0.60677051 0.68351045 0.52808385
0.27267391 0.83417563 0.45241780
position of ions in cartesian coordinates (Angst):
4.71034270 2.28400070 4.92930470
5.88050450 4.58300070 4.10790260
3.14418740 3.47765430 6.80841890
3.77098300 5.69323340 5.39079310
3.30171800 2.20595940 5.76625550
6.12080880 3.00461600 4.49998580
3.00871990 5.11820660 6.72862990
5.11840970 5.98707030 4.50317340
3.30070330 0.96605640 6.58456650
2.18314890 2.22541740 4.78136810
6.63034680 2.31264490 3.29286040
7.07918450 2.90989690 5.64000050
1.57283890 5.48913380 6.61018200
3.63689490 5.67906720 7.95586970
3.16708270 8.94427630 4.65405860
4.68054430 6.66808350 3.25219170
6.06770510 6.83510450 5.28083850
2.72673910 8.34175630 4.52417800
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4054 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3737441E+03 (-0.1427835E+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 = 1069.62785425
-Hartree energ DENC = -2861.43133241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04551894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00791124
eigenvalues EBANDS = -267.23067712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.74409289 eV
energy without entropy = 373.73618165 energy(sigma->0) = 373.74145581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 871
total energy-change (2. order) :-0.3710747E+03 (-0.3596911E+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 = 1069.62785425
-Hartree energ DENC = -2861.43133241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04551894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01058516
eigenvalues EBANDS = -638.30809621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.66934772 eV
energy without entropy = 2.65876256 energy(sigma->0) = 2.66581933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9939377E+02 (-0.9909206E+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 = 1069.62785425
-Hartree energ DENC = -2861.43133241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04551894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01445268
eigenvalues EBANDS = -737.70573547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.72442402 eV
energy without entropy = -96.73887670 energy(sigma->0) = -96.72924158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4486696E+01 (-0.4475049E+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 = 1069.62785425
-Hartree energ DENC = -2861.43133241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04551894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01773170
eigenvalues EBANDS = -742.19571062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.21112016 eV
energy without entropy = -101.22885186 energy(sigma->0) = -101.21703072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8931357E-01 (-0.8926247E-01)
number of electron 50.0000144 magnetization
augmentation part 2.7010757 magnetization
Broyden mixing:
rms(total) = 0.22669E+01 rms(broyden)= 0.22661E+01
rms(prec ) = 0.27699E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -2861.43133241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.04551894
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01742124
eigenvalues EBANDS = -742.28471374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.30043373 eV
energy without entropy = -101.31785498 energy(sigma->0) = -101.30624081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8656672E+01 (-0.3095849E+01)
number of electron 50.0000121 magnetization
augmentation part 2.1320411 magnetization
Broyden mixing:
rms(total) = 0.11852E+01 rms(broyden)= 0.11849E+01
rms(prec ) = 0.13173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -2963.26486866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.87819819
PAW double counting = 3153.62171769 -3092.01177334
entropy T*S EENTRO = 0.02078812
eigenvalues EBANDS = -637.15082894
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64376149 eV
energy without entropy = -92.66454961 energy(sigma->0) = -92.65069086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8595611E+00 (-0.1720940E+00)
number of electron 50.0000120 magnetization
augmentation part 2.0462553 magnetization
Broyden mixing:
rms(total) = 0.47913E+00 rms(broyden)= 0.47907E+00
rms(prec ) = 0.58245E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.1170 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -2989.60226951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.05387217
PAW double counting = 4860.38558251 -4798.90010281
entropy T*S EENTRO = 0.01754783
eigenvalues EBANDS = -612.00183599
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78420035 eV
energy without entropy = -91.80174819 energy(sigma->0) = -91.79004963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3734756E+00 (-0.5459087E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0654208 magnetization
Broyden mixing:
rms(total) = 0.16136E+00 rms(broyden)= 0.16135E+00
rms(prec ) = 0.21982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
2.1919 1.1114 1.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3005.12787657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.35491185
PAW double counting = 5629.33565213 -5567.86085155
entropy T*S EENTRO = 0.01512788
eigenvalues EBANDS = -597.39069396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41072477 eV
energy without entropy = -91.42585265 energy(sigma->0) = -91.41576739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7977466E-01 (-0.1294859E-01)
number of electron 50.0000121 magnetization
augmentation part 2.0675138 magnetization
Broyden mixing:
rms(total) = 0.41952E-01 rms(broyden)= 0.41931E-01
rms(prec ) = 0.84175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5732
2.4333 1.0973 1.0973 1.6650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3020.72422564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35223543
PAW double counting = 5927.30922036 -5865.88774806
entropy T*S EENTRO = 0.01501073
eigenvalues EBANDS = -582.65844837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33095011 eV
energy without entropy = -91.34596084 energy(sigma->0) = -91.33595369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8110440E-02 (-0.4317673E-02)
number of electron 50.0000120 magnetization
augmentation part 2.0571488 magnetization
Broyden mixing:
rms(total) = 0.29695E-01 rms(broyden)= 0.29683E-01
rms(prec ) = 0.52186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
2.4980 2.4980 0.9552 1.1659 1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3030.43353171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73774818
PAW double counting = 5941.68185694 -5880.27549084
entropy T*S EENTRO = 0.01553043
eigenvalues EBANDS = -573.31195812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32283967 eV
energy without entropy = -91.33837011 energy(sigma->0) = -91.32801648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4719953E-02 (-0.1244421E-02)
number of electron 50.0000121 magnetization
augmentation part 2.0641324 magnetization
Broyden mixing:
rms(total) = 0.14152E-01 rms(broyden)= 0.14144E-01
rms(prec ) = 0.29151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6555
2.7953 1.9255 1.9255 0.9559 1.1654 1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3031.71721891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64835832
PAW double counting = 5860.66167532 -5799.20906258
entropy T*S EENTRO = 0.01548496
eigenvalues EBANDS = -571.98980218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32755963 eV
energy without entropy = -91.34304459 energy(sigma->0) = -91.33272128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2902543E-02 (-0.2664509E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0638703 magnetization
Broyden mixing:
rms(total) = 0.94860E-02 rms(broyden)= 0.94853E-02
rms(prec ) = 0.18126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7699
3.5536 2.4681 2.1263 1.1535 1.1535 0.9672 0.9672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3034.62470708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75286590
PAW double counting = 5882.16541022 -5820.71218604
entropy T*S EENTRO = 0.01546511
eigenvalues EBANDS = -569.19031572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33046217 eV
energy without entropy = -91.34592728 energy(sigma->0) = -91.33561721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3363012E-02 (-0.1314040E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0622938 magnetization
Broyden mixing:
rms(total) = 0.47176E-02 rms(broyden)= 0.47155E-02
rms(prec ) = 0.92220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7882
3.8052 2.3069 2.3069 0.9435 1.3572 1.1904 1.1975 1.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.19612966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76456257
PAW double counting = 5878.19261605 -5816.73761348
entropy T*S EENTRO = 0.01552675
eigenvalues EBANDS = -567.63579286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33382518 eV
energy without entropy = -91.34935194 energy(sigma->0) = -91.33900077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 786
total energy-change (2. order) :-0.3714692E-02 (-0.1097733E-03)
number of electron 50.0000121 magnetization
augmentation part 2.0628125 magnetization
Broyden mixing:
rms(total) = 0.48555E-02 rms(broyden)= 0.48531E-02
rms(prec ) = 0.71403E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8628
5.2302 2.6261 2.2921 1.4752 1.1102 1.1102 0.9178 1.0015 1.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.67458171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76029757
PAW double counting = 5881.87155837 -5820.41711229
entropy T*S EENTRO = 0.01560165
eigenvalues EBANDS = -567.15630891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33753987 eV
energy without entropy = -91.35314152 energy(sigma->0) = -91.34274042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7296181E-03 (-0.2782030E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0617977 magnetization
Broyden mixing:
rms(total) = 0.36052E-02 rms(broyden)= 0.36043E-02
rms(prec ) = 0.52054E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
5.7516 2.7382 2.1782 1.9095 1.1362 1.1362 0.9415 0.9415 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.94091564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77008792
PAW double counting = 5885.92506704 -5824.47312076
entropy T*S EENTRO = 0.01559110
eigenvalues EBANDS = -566.89798459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33826949 eV
energy without entropy = -91.35386059 energy(sigma->0) = -91.34346653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 749
total energy-change (2. order) :-0.9525521E-03 (-0.2401329E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0619527 magnetization
Broyden mixing:
rms(total) = 0.13564E-02 rms(broyden)= 0.13540E-02
rms(prec ) = 0.24756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
6.7669 3.1279 2.5451 1.9516 1.1678 1.1678 1.2123 0.9753 0.9488 0.9463
0.9463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.91705126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76386132
PAW double counting = 5882.85488750 -5821.40188039
entropy T*S EENTRO = 0.01556434
eigenvalues EBANDS = -566.91760900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33922204 eV
energy without entropy = -91.35478638 energy(sigma->0) = -91.34441016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.8808482E-03 (-0.1081098E-04)
number of electron 50.0000121 magnetization
augmentation part 2.0622833 magnetization
Broyden mixing:
rms(total) = 0.15127E-02 rms(broyden)= 0.15123E-02
rms(prec ) = 0.19914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9736
6.9742 3.4365 2.5626 2.0523 1.7172 1.1506 1.1506 0.9390 0.9390 0.9036
0.9286 0.9286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.88090464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76075899
PAW double counting = 5882.25957905 -5820.80571334
entropy T*S EENTRO = 0.01554934
eigenvalues EBANDS = -566.95237773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34010289 eV
energy without entropy = -91.35565223 energy(sigma->0) = -91.34528600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 584
total energy-change (2. order) :-0.2456525E-03 (-0.2287134E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0623905 magnetization
Broyden mixing:
rms(total) = 0.10829E-02 rms(broyden)= 0.10827E-02
rms(prec ) = 0.13786E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0582
7.3428 4.1181 2.6644 2.4719 1.7359 0.9795 0.9795 1.1813 1.1813 1.1211
1.1211 0.9296 0.9296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.83762898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75832402
PAW double counting = 5880.75599273 -5819.30164068
entropy T*S EENTRO = 0.01555556
eigenvalues EBANDS = -566.99395663
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34034854 eV
energy without entropy = -91.35590411 energy(sigma->0) = -91.34553373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.1373573E-03 (-0.4460206E-05)
number of electron 50.0000121 magnetization
augmentation part 2.0621165 magnetization
Broyden mixing:
rms(total) = 0.69115E-03 rms(broyden)= 0.69015E-03
rms(prec ) = 0.89118E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0152
7.5379 4.4066 2.5888 2.5888 1.7900 0.9888 0.9888 1.1765 1.1765 1.2713
0.9874 0.9874 0.9321 0.7911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.84377788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75884431
PAW double counting = 5881.47164397 -5820.01785088
entropy T*S EENTRO = 0.01557064
eigenvalues EBANDS = -566.98792150
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34048590 eV
energy without entropy = -91.35605654 energy(sigma->0) = -91.34567611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1664003E-04 (-0.3733032E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0621299 magnetization
Broyden mixing:
rms(total) = 0.48441E-03 rms(broyden)= 0.48438E-03
rms(prec ) = 0.61224E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9947
7.7362 4.4981 2.6454 2.5957 1.8984 1.0556 1.0556 1.3058 1.1706 1.1706
1.0058 1.0058 0.9107 0.9331 0.9331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.84401557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75897192
PAW double counting = 5881.57386915 -5820.12002089
entropy T*S EENTRO = 0.01556556
eigenvalues EBANDS = -566.98787816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34050254 eV
energy without entropy = -91.35606811 energy(sigma->0) = -91.34569106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 410
total energy-change (2. order) :-0.1511916E-04 (-0.5550614E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0621257 magnetization
Broyden mixing:
rms(total) = 0.13388E-03 rms(broyden)= 0.13318E-03
rms(prec ) = 0.18127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9893
7.8931 4.6818 2.7598 2.4908 2.0594 1.7381 1.0374 1.0374 1.1537 1.1537
1.1102 1.1102 0.9498 0.9498 0.8517 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.84790617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75935179
PAW double counting = 5881.72490942 -5820.27111910
entropy T*S EENTRO = 0.01556186
eigenvalues EBANDS = -566.98432090
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34051766 eV
energy without entropy = -91.35607952 energy(sigma->0) = -91.34570495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.8979274E-05 (-0.1615683E-06)
number of electron 50.0000121 magnetization
augmentation part 2.0621257 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1069.62785425
-Hartree energ DENC = -3036.84751887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75931177
PAW double counting = 5881.68795318 -5820.23417613
entropy T*S EENTRO = 0.01556065
eigenvalues EBANDS = -566.98466268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34052664 eV
energy without entropy = -91.35608729 energy(sigma->0) = -91.34571352
--------------------------------------------------------------------------------------------------------
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 -79.7201 2 -79.7078 3 -79.7001 4 -79.7864 5 -93.1545
6 -93.1519 7 -93.1816 8 -93.1706 9 -39.6975 10 -39.6535
11 -39.6812 12 -39.6547 13 -39.6995 14 -39.7225 15 -40.4043
16 -39.6492 17 -39.6594 18 -40.4090
E-fermi : -5.7205 XC(G=0): -2.6039 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3309 2.00000
2 -23.8083 2.00000
3 -23.7890 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 224.83947 1160.05320 -315.26687 -19.86388 -47.67979 -730.02223
Hartree 898.41859 1626.13622 512.28843 -24.47574 -34.83661 -474.56641
E(xc) -204.41999 -203.94871 -204.79226 0.10846 -0.00968 -0.61002
Local -1699.11436 -3345.36762 -787.73309 48.53246 82.15957 1181.04287
n-local 14.66430 14.24196 15.19497 -0.74193 -0.03120 0.86435
augment 7.56982 7.03457 7.97345 -0.01973 0.03044 0.76386
Kinetic 747.24999 731.28217 761.53094 -3.60064 0.47508 22.23152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2591255 -3.0351650 -3.2713788 -0.0609968 0.1078014 -0.2960573
in kB -5.2216969 -4.8628725 -5.2413290 -0.0977277 0.1727170 -0.4743362
external PRESSURE = -5.1086328 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
-----------------------------------------------------------------------------------------------
-.293E+02 0.176E+03 0.633E+02 0.293E+02 -.189E+03 -.716E+02 -.143E-02 0.127E+02 0.832E+01 0.402E-04 -.360E-04 0.189E-03
-.155E+03 -.520E+02 0.144E+03 0.165E+03 0.553E+02 -.159E+03 -.997E+01 -.331E+01 0.156E+02 0.183E-03 0.107E-03 -.311E-03
0.927E+02 0.652E+02 -.196E+03 -.929E+02 -.726E+02 0.217E+03 0.274E+00 0.742E+01 -.216E+02 -.892E-04 -.389E-04 0.332E-03
0.891E+02 -.146E+03 0.226E+02 -.101E+03 0.152E+03 -.315E+02 0.119E+02 -.574E+01 0.899E+01 -.405E-04 0.213E-03 0.904E-04
0.113E+03 0.141E+03 -.716E+01 -.116E+03 -.144E+03 0.680E+01 0.258E+01 0.240E+01 0.407E+00 -.514E-03 0.674E-04 0.540E-03
-.164E+03 0.880E+02 0.351E+02 0.167E+03 -.897E+02 -.352E+02 -.314E+01 0.168E+01 0.109E+00 0.400E-03 0.742E-03 -.293E-03
0.101E+03 -.978E+02 -.132E+03 -.102E+03 0.995E+02 0.134E+03 0.159E+01 -.170E+01 -.224E+01 0.150E-03 -.356E-04 -.447E-04
-.657E+02 -.158E+03 0.648E+02 0.669E+02 0.161E+03 -.655E+02 -.106E+01 -.322E+01 0.602E+00 -.113E-04 -.375E-03 -.800E-06
0.961E+01 0.424E+02 -.277E+02 -.960E+01 -.451E+02 0.295E+02 0.395E-02 0.267E+01 -.177E+01 -.297E-04 -.360E-04 0.417E-04
0.443E+02 0.147E+02 0.291E+02 -.467E+02 -.147E+02 -.312E+02 0.237E+01 -.328E-01 0.209E+01 -.242E-04 -.284E-05 0.397E-04
-.284E+02 0.269E+02 0.396E+02 0.295E+02 -.284E+02 -.423E+02 -.110E+01 0.151E+01 0.264E+01 0.208E-04 0.127E-04 -.546E-04
-.436E+02 0.120E+02 -.295E+02 0.456E+02 -.122E+02 0.318E+02 -.202E+01 0.211E+00 -.240E+01 0.169E-04 0.458E-04 0.209E-04
0.498E+02 -.189E+02 -.945E+01 -.529E+02 0.197E+02 0.920E+01 0.308E+01 -.791E+00 0.257E+00 0.228E-04 -.439E-05 0.534E-04
-.810E+01 -.243E+02 -.483E+02 0.943E+01 0.255E+02 0.509E+02 -.134E+01 -.119E+01 -.263E+01 0.240E-05 0.210E-04 0.156E-04
-.230E+01 -.176E+02 0.320E+01 0.504E+01 0.213E+02 -.240E+01 -.287E+01 -.393E+01 -.845E+00 0.150E-04 -.419E-04 0.243E-04
0.557E+01 -.303E+02 0.442E+02 -.646E+01 0.316E+02 -.469E+02 0.946E+00 -.147E+01 0.267E+01 0.269E-04 0.846E-05 -.797E-05
-.355E+02 -.365E+02 -.169E+02 0.375E+02 0.383E+02 0.185E+02 -.201E+01 -.179E+01 -.163E+01 -.553E-04 -.127E-04 -.986E-05
0.249E+02 0.516E+01 0.112E+02 -.277E+02 -.893E+01 -.121E+02 0.289E+01 0.395E+01 0.853E+00 0.827E-04 0.397E-04 0.408E-04
-----------------------------------------------------------------------------------------------
-.212E+01 -.933E+01 -.949E+01 -.213E-13 -.551E-13 -.107E-13 0.215E+01 0.933E+01 0.949E+01 0.196E-03 0.674E-03 0.666E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71034 2.28400 4.92930 -0.010146 -0.024301 0.028341
5.88050 4.58300 4.10790 -0.045262 0.049182 0.048073
3.14419 3.47765 6.80842 0.050372 -0.014452 -0.115067
3.77098 5.69323 5.39079 -0.053992 -0.012848 0.086486
3.30172 2.20596 5.76626 -0.018284 0.015878 0.049862
6.12081 3.00462 4.49999 -0.040281 -0.008285 -0.002112
3.00872 5.11821 6.72863 -0.015855 0.009369 0.009385
5.11841 5.98707 4.50317 0.102311 0.050076 -0.117399
3.30070 0.96606 6.58457 0.003562 0.013096 -0.003340
2.18315 2.22542 4.78137 0.009823 -0.007485 0.013780
6.63035 2.31264 3.29286 0.028838 -0.014371 -0.034790
7.07918 2.90990 5.64000 -0.024929 0.037821 -0.025258
1.57284 5.48913 6.61018 0.018403 0.007571 0.008823
3.63689 5.67907 7.95587 -0.011633 -0.007907 -0.013393
3.16708 8.94428 4.65406 -0.135280 -0.152415 -0.038170
4.68054 6.66808 3.25219 0.063173 -0.096667 0.052148
6.06771 6.83510 5.28084 -0.039193 -0.024186 0.017440
2.72674 8.34176 4.52418 0.118374 0.179926 0.035191
-----------------------------------------------------------------------------------
total drift: 0.028876 0.008584 0.006494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3405266396 eV
energy without entropy= -91.3560872886 energy(sigma->0) = -91.34571352
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.981 0.004 4.219
2 1.236 2.973 0.005 4.214
3 1.239 2.963 0.005 4.208
4 1.234 2.979 0.005 4.218
5 0.672 0.954 0.304 1.930
6 0.671 0.955 0.307 1.933
7 0.673 0.955 0.304 1.932
8 0.671 0.953 0.306 1.931
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.157
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.155 0.001 0.000 0.156
--------------------------------------------------
tot 9.16 15.72 1.24 26.12
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 156.637
User time (sec): 155.870
System time (sec): 0.768
Elapsed time (sec): 156.778
Maximum memory used (kb): 896696.
Average memory used (kb): N/A
Minor page faults: 143662
Major page faults: 0
Voluntary context switches: 3813