./iterations/neb0_image03_iter273_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:14:43
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.458 0.266 0.485- 6 1.63 5 1.64
2 0.542 0.494 0.370- 6 1.63 8 1.64
3 0.304 0.359 0.688- 5 1.64 7 1.65
4 0.300 0.626 0.630- 18 0.97 7 1.65
5 0.325 0.241 0.577- 9 1.48 10 1.50 1 1.64 3 1.64
6 0.588 0.349 0.430- 11 1.48 12 1.49 1 1.63 2 1.63
7 0.251 0.508 0.735- 14 1.48 13 1.50 3 1.65 4 1.65
8 0.567 0.656 0.367- 16 1.48 17 1.48 15 1.49 2 1.64
9 0.342 0.113 0.650- 5 1.48
10 0.206 0.237 0.486- 5 1.50
11 0.647 0.269 0.321- 6 1.48
12 0.683 0.368 0.543- 6 1.49
13 0.102 0.500 0.750- 7 1.50
14 0.317 0.543 0.863- 7 1.48
15 0.433 0.720 0.349- 8 1.49
16 0.653 0.692 0.252- 8 1.48
17 0.628 0.702 0.494- 8 1.48
18 0.264 0.628 0.540- 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)
0.457940430 0.265869830 0.485281070
0.542076290 0.493690380 0.370396060
0.303665710 0.359126450 0.688207290
0.300054120 0.625897410 0.630238720
0.324886250 0.241024510 0.577033970
0.587654880 0.348668820 0.430444310
0.251238180 0.507968500 0.734904790
0.566685220 0.656248250 0.366638220
0.341941640 0.112703350 0.649796860
0.205755230 0.237376350 0.486452860
0.647222010 0.269409840 0.320561320
0.683084180 0.368490100 0.543291260
0.102351400 0.500287050 0.750427430
0.317482330 0.543313520 0.862807850
0.432946540 0.720126870 0.348865900
0.652980440 0.691921260 0.251505780
0.627786420 0.702498490 0.493799350
0.264334850 0.627897050 0.540404550
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)
0.45794043 0.26586983 0.48528107
0.54207629 0.49369038 0.37039606
0.30366571 0.35912645 0.68820729
0.30005412 0.62589741 0.63023872
0.32488625 0.24102451 0.57703397
0.58765488 0.34866882 0.43044431
0.25123818 0.50796850 0.73490479
0.56668522 0.65624825 0.36663822
0.34194164 0.11270335 0.64979686
0.20575523 0.23737635 0.48645286
0.64722201 0.26940984 0.32056132
0.68308418 0.36849010 0.54329126
0.10235140 0.50028705 0.75042743
0.31748233 0.54331352 0.86280785
0.43294654 0.72012687 0.34886590
0.65298044 0.69192126 0.25150578
0.62778642 0.70249849 0.49379935
0.26433485 0.62789705 0.54040455
position of ions in cartesian coordinates (Angst):
4.57940430 2.65869830 4.85281070
5.42076290 4.93690380 3.70396060
3.03665710 3.59126450 6.88207290
3.00054120 6.25897410 6.30238720
3.24886250 2.41024510 5.77033970
5.87654880 3.48668820 4.30444310
2.51238180 5.07968500 7.34904790
5.66685220 6.56248250 3.66638220
3.41941640 1.12703350 6.49796860
2.05755230 2.37376350 4.86452860
6.47222010 2.69409840 3.20561320
6.83084180 3.68490100 5.43291260
1.02351400 5.00287050 7.50427430
3.17482330 5.43313520 8.62807850
4.32946540 7.20126870 3.48865900
6.52980440 6.91921260 2.51505780
6.27786420 7.02498490 4.93799350
2.64334850 6.27897050 5.40404550
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1338
Maximum index for augmentation-charges 4062 (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) : 0.3640081E+03 (-0.1433008E+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 = 846.45910904
-Hartree energ DENC = -2639.62195994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84845626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00036159
eigenvalues EBANDS = -275.40268725
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.00809769 eV
energy without entropy = 364.00773610 energy(sigma->0) = 364.00797716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3631393E+03 (-0.3511583E+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 = 846.45910904
-Hartree energ DENC = -2639.62195994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84845626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145042
eigenvalues EBANDS = -638.54304373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.86883004 eV
energy without entropy = 0.86737962 energy(sigma->0) = 0.86834656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9689149E+02 (-0.9658648E+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 = 846.45910904
-Hartree energ DENC = -2639.62195994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84845626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02108614
eigenvalues EBANDS = -735.45417416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02266467 eV
energy without entropy = -96.04375081 energy(sigma->0) = -96.02969338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4333871E+01 (-0.4323657E+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 = 846.45910904
-Hartree energ DENC = -2639.62195994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84845626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02548484
eigenvalues EBANDS = -739.79244366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35653547 eV
energy without entropy = -100.38202031 energy(sigma->0) = -100.36503042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8452976E-01 (-0.8450638E-01)
number of electron 50.0000030 magnetization
augmentation part 2.6808338 magnetization
Broyden mixing:
rms(total) = 0.22364E+01 rms(broyden)= 0.22353E+01
rms(prec ) = 0.27484E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2639.62195994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.84845626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02517475
eigenvalues EBANDS = -739.87666333
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.44106524 eV
energy without entropy = -100.46623998 energy(sigma->0) = -100.44945682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8718555E+01 (-0.3137893E+01)
number of electron 50.0000025 magnetization
augmentation part 2.1178541 magnetization
Broyden mixing:
rms(total) = 0.11772E+01 rms(broyden)= 0.11768E+01
rms(prec ) = 0.13116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1694
1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2743.44842428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64791749
PAW double counting = 3121.79645641 -3060.22956335
entropy T*S EENTRO = 0.02557758
eigenvalues EBANDS = -632.60873479
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72251071 eV
energy without entropy = -91.74808829 energy(sigma->0) = -91.73103657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8474509E+00 (-0.1807721E+00)
number of electron 50.0000025 magnetization
augmentation part 2.0303406 magnetization
Broyden mixing:
rms(total) = 0.48503E+00 rms(broyden)= 0.48496E+00
rms(prec ) = 0.59255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
1.1330 1.3880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2770.04523065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76827625
PAW double counting = 4772.44400016 -4710.99691863
entropy T*S EENTRO = 0.02525215
eigenvalues EBANDS = -607.16469936
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87505985 eV
energy without entropy = -90.90031200 energy(sigma->0) = -90.88347724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3917820E+00 (-0.5561802E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0519163 magnetization
Broyden mixing:
rms(total) = 0.17048E+00 rms(broyden)= 0.17047E+00
rms(prec ) = 0.23242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
2.2030 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2785.30229018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02661021
PAW double counting = 5496.06145922 -5434.62098246
entropy T*S EENTRO = 0.02445449
eigenvalues EBANDS = -592.76678941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48327789 eV
energy without entropy = -90.50773238 energy(sigma->0) = -90.49142939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9037084E-01 (-0.1389384E-01)
number of electron 50.0000024 magnetization
augmentation part 2.0560030 magnetization
Broyden mixing:
rms(total) = 0.44236E-01 rms(broyden)= 0.44213E-01
rms(prec ) = 0.88174E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.3497 1.1123 1.1123 1.4504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2801.39228506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06459641
PAW double counting = 5811.95200128 -5750.56585505
entropy T*S EENTRO = 0.02442342
eigenvalues EBANDS = -577.57004829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39290705 eV
energy without entropy = -90.41733047 energy(sigma->0) = -90.40104819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5988142E-02 (-0.4669377E-02)
number of electron 50.0000024 magnetization
augmentation part 2.0452384 magnetization
Broyden mixing:
rms(total) = 0.33419E-01 rms(broyden)= 0.33403E-01
rms(prec ) = 0.57859E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
2.1609 2.1609 0.8915 1.1057 1.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2809.79770374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42122285
PAW double counting = 5845.66400271 -5784.29189564
entropy T*S EENTRO = 0.02433058
eigenvalues EBANDS = -569.50113589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38691891 eV
energy without entropy = -90.41124949 energy(sigma->0) = -90.39502910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3507704E-02 (-0.6358894E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0475276 magnetization
Broyden mixing:
rms(total) = 0.13675E-01 rms(broyden)= 0.13671E-01
rms(prec ) = 0.35301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5255
2.6407 2.1101 1.0453 1.0453 1.1558 1.1558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2810.76295553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37976513
PAW double counting = 5800.57507166 -5739.17253946
entropy T*S EENTRO = 0.02424601
eigenvalues EBANDS = -568.52827466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39042661 eV
energy without entropy = -90.41467262 energy(sigma->0) = -90.39850862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3758999E-02 (-0.6711483E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0509131 magnetization
Broyden mixing:
rms(total) = 0.12344E-01 rms(broyden)= 0.12336E-01
rms(prec ) = 0.24008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5471
2.7013 2.7013 1.1660 1.1660 0.9828 1.0561 1.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2813.53099560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45886878
PAW double counting = 5796.99720128 -5735.58086130
entropy T*S EENTRO = 0.02412027
eigenvalues EBANDS = -565.85677928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39418561 eV
energy without entropy = -90.41830588 energy(sigma->0) = -90.40222570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.4036822E-02 (-0.1436227E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0501601 magnetization
Broyden mixing:
rms(total) = 0.81747E-02 rms(broyden)= 0.81732E-02
rms(prec ) = 0.14853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6684
3.5500 2.4761 2.1372 0.9322 1.0773 1.0773 1.0487 1.0487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2814.76617913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45295462
PAW double counting = 5776.18176847 -5714.75904997
entropy T*S EENTRO = 0.02411142
eigenvalues EBANDS = -564.62608807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39822244 eV
energy without entropy = -90.42233385 energy(sigma->0) = -90.40625957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3223518E-02 (-0.1192287E-03)
number of electron 50.0000024 magnetization
augmentation part 2.0486842 magnetization
Broyden mixing:
rms(total) = 0.54159E-02 rms(broyden)= 0.54139E-02
rms(prec ) = 0.87227E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7402
4.4387 2.4904 2.4904 0.9945 0.9945 1.1594 1.1594 1.0626 0.8718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2816.19388029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49607846
PAW double counting = 5791.39863113 -5729.97749270
entropy T*S EENTRO = 0.02404197
eigenvalues EBANDS = -563.24308476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40144595 eV
energy without entropy = -90.42548792 energy(sigma->0) = -90.40945994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2306960E-02 (-0.3935293E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0483777 magnetization
Broyden mixing:
rms(total) = 0.31766E-02 rms(broyden)= 0.31757E-02
rms(prec ) = 0.51657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8408
5.5171 2.6632 2.3965 1.6443 1.0373 1.0373 1.0988 1.0988 0.9571 0.9571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2816.60427424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50064719
PAW double counting = 5790.63308158 -5729.21349263
entropy T*S EENTRO = 0.02401035
eigenvalues EBANDS = -562.83798540
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40375291 eV
energy without entropy = -90.42776326 energy(sigma->0) = -90.41175636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1289986E-02 (-0.3686375E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0497337 magnetization
Broyden mixing:
rms(total) = 0.25712E-02 rms(broyden)= 0.25691E-02
rms(prec ) = 0.37546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
5.8472 2.8279 2.5901 1.6123 1.0349 1.0349 1.1572 1.1572 1.2092 0.9914
0.9038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2816.45479911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48297628
PAW double counting = 5785.15156173 -5723.72880447
entropy T*S EENTRO = 0.02400546
eigenvalues EBANDS = -562.97424302
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40504290 eV
energy without entropy = -90.42904836 energy(sigma->0) = -90.41304472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) :-0.7391676E-03 (-0.1227156E-04)
number of electron 50.0000024 magnetization
augmentation part 2.0492995 magnetization
Broyden mixing:
rms(total) = 0.11491E-02 rms(broyden)= 0.11484E-02
rms(prec ) = 0.16594E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
6.4179 2.9866 2.3282 2.3282 1.0484 1.0484 1.1327 1.1327 1.2238 1.2238
0.9491 0.8101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2816.55179675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48598393
PAW double counting = 5788.73458704 -5727.31332176
entropy T*S EENTRO = 0.02400941
eigenvalues EBANDS = -562.87950416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40578207 eV
energy without entropy = -90.42979148 energy(sigma->0) = -90.41378520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2630921E-03 (-0.5691180E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0491232 magnetization
Broyden mixing:
rms(total) = 0.10874E-02 rms(broyden)= 0.10869E-02
rms(prec ) = 0.14665E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9265
6.9855 3.6303 2.5433 2.1791 1.4301 1.0503 1.0503 1.0831 1.0831 1.0813
1.0813 0.9235 0.9235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2816.50705965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48284065
PAW double counting = 5788.54170444 -5727.12031896
entropy T*S EENTRO = 0.02399408
eigenvalues EBANDS = -562.92146595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40604516 eV
energy without entropy = -90.43003924 energy(sigma->0) = -90.41404319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1059896E-03 (-0.1058464E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0491697 magnetization
Broyden mixing:
rms(total) = 0.52359E-03 rms(broyden)= 0.52349E-03
rms(prec ) = 0.74268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9293
7.1737 3.8249 2.5173 2.2802 1.0632 1.0632 1.2666 1.2666 1.4116 1.1326
1.1326 1.0771 0.9001 0.9001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2816.50276920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48270424
PAW double counting = 5788.64276474 -5727.22116869
entropy T*S EENTRO = 0.02398768
eigenvalues EBANDS = -562.92593016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40615115 eV
energy without entropy = -90.43013883 energy(sigma->0) = -90.41414704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 565
total energy-change (2. order) :-0.8158686E-04 (-0.2924859E-05)
number of electron 50.0000024 magnetization
augmentation part 2.0493661 magnetization
Broyden mixing:
rms(total) = 0.72297E-03 rms(broyden)= 0.72220E-03
rms(prec ) = 0.93048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9481
7.3014 4.2841 2.5910 2.5910 1.5687 1.1878 1.1878 1.4041 1.0808 1.0808
1.1094 1.1094 0.9488 0.9488 0.8277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2816.47699780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48150380
PAW double counting = 5787.97535434 -5726.55335679
entropy T*S EENTRO = 0.02398320
eigenvalues EBANDS = -562.95097971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40623274 eV
energy without entropy = -90.43021593 energy(sigma->0) = -90.41422713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2990689E-04 (-0.7533028E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0492950 magnetization
Broyden mixing:
rms(total) = 0.18999E-03 rms(broyden)= 0.18969E-03
rms(prec ) = 0.24860E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
7.5165 4.5765 2.7312 2.4750 1.8696 1.2317 1.2317 1.0760 1.0760 1.0442
1.0442 1.0913 1.0913 1.0186 0.8838 0.8838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2816.48615113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48209372
PAW double counting = 5788.53678629 -5727.11514181
entropy T*S EENTRO = 0.02398782
eigenvalues EBANDS = -562.94209776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40626264 eV
energy without entropy = -90.43025046 energy(sigma->0) = -90.41425858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.7139329E-05 (-0.5612473E-06)
number of electron 50.0000024 magnetization
augmentation part 2.0492950 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 846.45910904
-Hartree energ DENC = -2816.49024357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48238736
PAW double counting = 5788.61809733 -5727.19650809
entropy T*S EENTRO = 0.02398974
eigenvalues EBANDS = -562.93825279
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40626978 eV
energy without entropy = -90.43025952 energy(sigma->0) = -90.41426636
--------------------------------------------------------------------------------------------------------
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 -79.7175 2 -79.6572 3 -79.6375 4 -79.6784 5 -93.1143
6 -93.0621 7 -92.9652 8 -92.7121 9 -39.6532 10 -39.6393
11 -39.5966 12 -39.5955 13 -39.5125 14 -39.5551 15 -39.6866
16 -39.7313 17 -39.6892 18 -44.0511
E-fermi : -5.7692 XC(G=0): -2.6684 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2448 2.00000
2 -24.0356 2.00000
3 -23.6658 2.00000
4 -23.3510 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
13.687 -16.770 -0.029 -0.018 0.002 0.036 0.023 -0.002
-16.770 20.578 0.037 0.023 -0.002 -0.046 -0.029 0.003
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-0.018 0.023 0.024 -10.262 0.067 -0.032 12.677 -0.089
0.002 -0.002 -0.048 0.067 -10.343 0.064 -0.089 12.786
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0.023 -0.029 -0.032 12.677 -0.089 0.043 -15.581 0.120
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total augmentation occupancy for first ion, spin component: 1
3.031 0.584 0.100 0.061 -0.005 0.040 0.025 -0.002
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0.100 0.093 2.278 -0.046 0.100 0.282 -0.032 0.066
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-0.002 -0.001 0.066 -0.092 0.406 0.019 -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 -58.59195 886.36540 18.68352 43.81842 -102.04718 -601.75437
Hartree 715.12359 1344.54709 756.81034 13.75560 -53.95201 -444.93274
E(xc) -204.47766 -203.72866 -204.27313 0.08554 -0.10877 -0.22061
Local -1247.18564 -2792.07419 -1349.26589 -53.90765 150.48736 1041.28391
n-local 15.98048 15.90350 17.25408 0.26253 -0.42903 -0.15111
augment 8.01848 7.08673 6.80050 -0.17968 0.27321 -0.01947
Kinetic 760.55144 732.34151 743.86524 -3.87227 5.66066 5.80040
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0481945 -2.0255747 -2.5922840 -0.0375106 -0.1157643 0.0060140
in kB -4.8837481 -3.2453299 -4.1532986 -0.0600987 -0.1854750 0.0096355
external PRESSURE = -4.0941256 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.154E+03 0.588E+02 0.318E+02 -.165E+03 -.662E+02 -.762E+00 0.118E+02 0.739E+01 -.113E-03 -.740E-03 -.357E-03
-.240E+02 -.433E+02 0.125E+03 0.101E+02 0.399E+02 -.136E+03 0.140E+02 0.336E+01 0.114E+02 -.670E-03 -.182E-03 -.284E-03
0.446E+02 0.748E+02 -.143E+03 -.385E+02 -.801E+02 0.156E+03 -.604E+01 0.540E+01 -.133E+02 -.282E-03 -.129E-03 0.271E-03
0.995E+01 -.184E+03 -.213E+02 0.152E+02 0.207E+03 0.389E+02 -.251E+02 -.226E+02 -.175E+02 -.268E-03 0.245E-03 -.337E-03
0.938E+02 0.145E+03 0.260E+01 -.962E+02 -.148E+03 -.266E+01 0.224E+01 0.265E+01 0.605E-01 -.478E-04 0.233E-03 0.254E-03
-.155E+03 0.671E+02 0.267E+02 0.159E+03 -.681E+02 -.267E+02 -.378E+01 0.909E+00 0.673E-01 -.574E-03 0.638E-03 -.389E-03
0.949E+02 -.429E+02 -.138E+03 -.964E+02 0.444E+02 0.140E+03 0.146E+01 -.161E+01 -.222E+01 -.183E-03 -.882E-03 0.168E-03
-.476E+02 -.143E+03 0.418E+02 0.482E+02 0.146E+03 -.416E+02 -.805E+00 -.311E+01 -.148E+00 -.328E-03 -.918E-03 -.532E-04
0.296E+01 0.450E+02 -.225E+02 -.258E+01 -.478E+02 0.241E+02 -.369E+00 0.277E+01 -.158E+01 -.757E-04 -.140E-03 0.311E-04
0.432E+02 0.169E+02 0.271E+02 -.456E+02 -.170E+02 -.289E+02 0.247E+01 0.903E-01 0.187E+01 -.113E-03 -.386E-04 -.240E-04
-.299E+02 0.287E+02 0.351E+02 0.312E+02 -.305E+02 -.376E+02 -.129E+01 0.173E+01 0.240E+01 0.736E-04 -.146E-03 -.737E-04
-.431E+02 0.268E+01 -.289E+02 0.451E+02 -.225E+01 0.312E+02 -.200E+01 -.401E+00 -.238E+01 0.106E-03 -.167E-04 0.548E-04
0.479E+02 -.332E+01 -.170E+02 -.508E+02 0.322E+01 0.172E+02 0.307E+01 0.170E+00 -.357E+00 -.846E-04 -.368E-04 0.186E-04
-.923E+01 -.142E+02 -.469E+02 0.107E+02 0.149E+02 0.497E+02 -.145E+01 -.778E+00 -.278E+01 -.159E-04 0.209E-04 0.979E-04
0.247E+02 -.302E+02 0.170E+02 -.274E+02 0.315E+02 -.174E+02 0.274E+01 -.133E+01 0.378E+00 -.144E-03 0.122E-03 0.165E-05
-.256E+02 -.204E+02 0.319E+02 0.276E+02 0.212E+02 -.345E+02 -.183E+01 -.767E+00 0.246E+01 0.717E-04 0.945E-04 -.114E-03
-.253E+02 -.265E+02 -.245E+02 0.267E+02 0.276E+02 0.273E+02 -.126E+01 -.985E+00 -.272E+01 0.369E-05 0.873E-04 0.689E-04
0.449E+02 -.233E+02 0.846E+02 -.480E+02 0.237E+02 -.926E+02 0.294E+01 -.393E+00 0.786E+01 -.214E-03 0.471E-04 -.489E-03
-----------------------------------------------------------------------------------------------
0.158E+02 0.309E+01 0.909E+01 0.711E-14 -.284E-13 -.142E-13 -.158E+02 -.309E+01 -.907E+01 -.286E-02 -.174E-02 -.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57940 2.65870 4.85281 -0.101706 -0.040377 -0.004162
5.42076 4.93690 3.70396 -0.011315 -0.074287 -0.052038
3.03666 3.59126 6.88207 0.024262 0.018954 0.040174
3.00054 6.25897 6.30239 0.029301 0.067442 0.073718
3.24886 2.41025 5.77034 -0.145563 -0.028635 0.000105
5.87655 3.48669 4.30444 0.116534 -0.058611 0.062375
2.51238 5.07968 7.34905 -0.048541 -0.105957 0.159885
5.66685 6.56248 3.66638 -0.284137 0.061434 0.071241
3.41942 1.12703 6.49797 0.011468 -0.018740 0.000586
2.05755 2.37376 4.86453 0.083623 -0.003977 0.021554
6.47222 2.69410 3.20561 0.048362 -0.066907 -0.061620
6.83084 3.68490 5.43291 0.019846 0.029004 -0.005008
1.02351 5.00287 7.50427 0.116231 0.066467 -0.117239
3.17482 5.43314 8.62808 0.004094 -0.022284 -0.002176
4.32947 7.20127 3.48866 0.013236 0.052024 -0.003015
6.52980 6.91921 2.51506 0.121818 0.031464 -0.114371
6.27786 7.02498 4.93799 0.095821 0.059472 0.078463
2.64335 6.27897 5.40405 -0.093333 0.033515 -0.148473
-----------------------------------------------------------------------------------
total drift: -0.012399 0.003693 0.014014
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4062697819 eV
energy without entropy= -90.4302595230 energy(sigma->0) = -90.41426636
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.986 0.004 4.223
2 1.234 2.979 0.005 4.218
3 1.234 2.979 0.004 4.218
4 1.245 2.948 0.011 4.204
5 0.669 0.958 0.314 1.941
6 0.670 0.964 0.315 1.950
7 0.674 0.959 0.301 1.934
8 0.689 0.984 0.206 1.879
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.727
User time (sec): 158.879
System time (sec): 0.848
Elapsed time (sec): 159.862
Maximum memory used (kb): 889404.
Average memory used (kb): N/A
Minor page faults: 156138
Major page faults: 0
Voluntary context switches: 2512