iterations/neb0_image07_iter16_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 2024.09.29 21:12:28
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 0.470 0.224 0.486- 6 1.64 5 1.65
2 0.557 0.461 0.390- 8 1.68 6 1.68
3 0.331 0.359 0.672- 5 1.62 7 1.68
4 0.358 0.607 0.549- 7 1.73 8 1.76
5 0.332 0.227 0.577- 9 1.49 10 1.50 3 1.62 1 1.65
6 0.603 0.308 0.440- 11 1.49 12 1.50 1 1.64 2 1.68
7 0.289 0.521 0.683- 14 1.54 13 1.55 3 1.68 4 1.73
8 0.498 0.609 0.442- 17 1.50 16 1.62 2 1.68 4 1.76
9 0.334 0.110 0.669- 5 1.49
10 0.216 0.227 0.483- 5 1.50
11 0.665 0.235 0.326- 6 1.49
12 0.698 0.322 0.556- 6 1.50
13 0.134 0.518 0.694- 7 1.55
14 0.343 0.559 0.822- 7 1.54
15 0.337 0.817 0.420- 18 0.70
16 0.524 0.685 0.302- 8 1.62
17 0.596 0.676 0.531- 8 1.50
18 0.326 0.807 0.488- 15 0.70
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)
0.469967160 0.224259700 0.485955470
0.557101300 0.461185780 0.389616190
0.330806430 0.358646450 0.672155980
0.357860490 0.606610700 0.549080490
0.332488970 0.227499910 0.577252450
0.603207340 0.308209800 0.440452970
0.289063270 0.520859680 0.682820050
0.497517660 0.608768320 0.441937510
0.333833430 0.109976280 0.668617500
0.215524890 0.226798370 0.483232260
0.665079700 0.234585620 0.326463730
0.697662480 0.322296680 0.555565240
0.134305780 0.518117880 0.694348810
0.343379880 0.558583980 0.821639790
0.336632040 0.817307380 0.420076630
0.523633770 0.685010520 0.301956760
0.596466760 0.676416470 0.531395430
0.325554780 0.807384450 0.488490750
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)
0.46996716 0.22425970 0.48595547
0.55710130 0.46118578 0.38961619
0.33080643 0.35864645 0.67215598
0.35786049 0.60661070 0.54908049
0.33248897 0.22749991 0.57725245
0.60320734 0.30820980 0.44045297
0.28906327 0.52085968 0.68282005
0.49751766 0.60876832 0.44193751
0.33383343 0.10997628 0.66861750
0.21552489 0.22679837 0.48323226
0.66507970 0.23458562 0.32646373
0.69766248 0.32229668 0.55556524
0.13430578 0.51811788 0.69434881
0.34337988 0.55858398 0.82163979
0.33663204 0.81730738 0.42007663
0.52363377 0.68501052 0.30195676
0.59646676 0.67641647 0.53139543
0.32555478 0.80738445 0.48849075
position of ions in cartesian coordinates (Angst):
4.69967160 2.24259700 4.85955470
5.57101300 4.61185780 3.89616190
3.30806430 3.58646450 6.72155980
3.57860490 6.06610700 5.49080490
3.32488970 2.27499910 5.77252450
6.03207340 3.08209800 4.40452970
2.89063270 5.20859680 6.82820050
4.97517660 6.08768320 4.41937510
3.33833430 1.09976280 6.68617500
2.15524890 2.26798370 4.83232260
6.65079700 2.34585620 3.26463730
6.97662480 3.22296680 5.55565240
1.34305780 5.18117880 6.94348810
3.43379880 5.58583980 8.21639790
3.36632040 8.17307380 4.20076630
5.23633770 6.85010520 3.01956760
5.96466760 6.76416470 5.31395430
3.25554780 8.07384450 4.88490750
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1342
Maximum index for augmentation-charges 4056 (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) : 0.3666004E+03 (-0.1422656E+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 = 1010.74516713
-Hartree energ DENC = -2814.83554844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54980995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00009224
eigenvalues EBANDS = -261.58373978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.60041460 eV
energy without entropy = 366.60050684 energy(sigma->0) = 366.60044535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3641942E+03 (-0.3520997E+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 = 1010.74516713
-Hartree energ DENC = -2814.83554844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54980995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00167000
eigenvalues EBANDS = -625.77970959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.40620703 eV
energy without entropy = 2.40453703 energy(sigma->0) = 2.40565036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9785542E+02 (-0.9748895E+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 = 1010.74516713
-Hartree energ DENC = -2814.83554844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54980995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01312470
eigenvalues EBANDS = -723.64658537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.44921405 eV
energy without entropy = -95.46233875 energy(sigma->0) = -95.45358895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4214268E+01 (-0.4200221E+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 = 1010.74516713
-Hartree energ DENC = -2814.83554844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54980995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01213230
eigenvalues EBANDS = -727.85986131
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.66348238 eV
energy without entropy = -99.67561469 energy(sigma->0) = -99.66752648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8496915E-01 (-0.8492657E-01)
number of electron 50.0000056 magnetization
augmentation part 2.6807268 magnetization
Broyden mixing:
rms(total) = 0.21777E+01 rms(broyden)= 0.21768E+01
rms(prec ) = 0.26949E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2814.83554844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.54980995
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01209732
eigenvalues EBANDS = -727.94479547
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.74845153 eV
energy without entropy = -99.76054885 energy(sigma->0) = -99.75248397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8529746E+01 (-0.3088104E+01)
number of electron 50.0000043 magnetization
augmentation part 2.0906919 magnetization
Broyden mixing:
rms(total) = 0.11354E+01 rms(broyden)= 0.11350E+01
rms(prec ) = 0.12695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
1.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2914.37283506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.22709216
PAW double counting = 2999.64343798 -2937.91458368
entropy T*S EENTRO = 0.01185059
eigenvalues EBANDS = -625.19398574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.21870543 eV
energy without entropy = -91.23055602 energy(sigma->0) = -91.22265563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8130397E+00 (-0.1690574E+00)
number of electron 50.0000042 magnetization
augmentation part 2.0113386 magnetization
Broyden mixing:
rms(total) = 0.47856E+00 rms(broyden)= 0.47850E+00
rms(prec ) = 0.58554E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
1.1025 1.3971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2936.53868685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.10546337
PAW double counting = 4431.33396505 -4369.63892082
entropy T*S EENTRO = 0.01265060
eigenvalues EBANDS = -604.06045538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40566571 eV
energy without entropy = -90.41831631 energy(sigma->0) = -90.40988258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3704457E+00 (-0.6882489E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0353213 magnetization
Broyden mixing:
rms(total) = 0.16739E+00 rms(broyden)= 0.16737E+00
rms(prec ) = 0.22800E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
2.1116 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2951.47984925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.35659984
PAW double counting = 5080.97856028 -5019.26349440
entropy T*S EENTRO = 0.01284934
eigenvalues EBANDS = -590.02020416
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.03522003 eV
energy without entropy = -90.04806937 energy(sigma->0) = -90.03950314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) : 0.8289862E-01 (-0.1356422E-01)
number of electron 50.0000044 magnetization
augmentation part 2.0297944 magnetization
Broyden mixing:
rms(total) = 0.49874E-01 rms(broyden)= 0.49848E-01
rms(prec ) = 0.90657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4651
2.3376 1.0385 1.0385 1.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2967.22731776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33553652
PAW double counting = 5308.31979505 -5246.66560967
entropy T*S EENTRO = 0.01275893
eigenvalues EBANDS = -575.10780280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95232141 eV
energy without entropy = -89.96508034 energy(sigma->0) = -89.95657439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1020544E-01 (-0.2515499E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0248980 magnetization
Broyden mixing:
rms(total) = 0.28121E-01 rms(broyden)= 0.28113E-01
rms(prec ) = 0.56931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5944
2.3805 2.3805 0.9760 1.1174 1.1174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2974.26526548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63121244
PAW double counting = 5324.11577920 -5262.46661838
entropy T*S EENTRO = 0.01308387
eigenvalues EBANDS = -568.35062594
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94211597 eV
energy without entropy = -89.95519984 energy(sigma->0) = -89.94647726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.3011148E-02 (-0.1345488E-02)
number of electron 50.0000044 magnetization
augmentation part 2.0311497 magnetization
Broyden mixing:
rms(total) = 0.18334E-01 rms(broyden)= 0.18323E-01
rms(prec ) = 0.35386E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4761
2.5141 2.1701 1.0281 1.0281 1.0581 1.0581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2977.85759640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.66042106
PAW double counting = 5258.87632674 -5197.19646261
entropy T*S EENTRO = 0.01369853
eigenvalues EBANDS = -564.82183277
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94512712 eV
energy without entropy = -89.95882565 energy(sigma->0) = -89.94969330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1282083E-02 (-0.4090565E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0261695 magnetization
Broyden mixing:
rms(total) = 0.10241E-01 rms(broyden)= 0.10235E-01
rms(prec ) = 0.24725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5668
2.6404 2.6404 1.3178 1.3178 0.9461 1.0524 1.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2979.90225658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74794342
PAW double counting = 5280.41627430 -5218.74281793
entropy T*S EENTRO = 0.01340764
eigenvalues EBANDS = -562.85927838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.94640920 eV
energy without entropy = -89.95981684 energy(sigma->0) = -89.95087842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.4590549E-02 (-0.4026349E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0292641 magnetization
Broyden mixing:
rms(total) = 0.10667E-01 rms(broyden)= 0.10662E-01
rms(prec ) = 0.16906E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6399
3.4909 2.4145 2.1385 0.9287 1.0888 1.0888 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2981.66801063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74054695
PAW double counting = 5257.88259425 -5196.18926081
entropy T*S EENTRO = 0.01324068
eigenvalues EBANDS = -561.11042852
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95099975 eV
energy without entropy = -89.96424043 energy(sigma->0) = -89.95541331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.2009796E-02 (-0.1190831E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0267234 magnetization
Broyden mixing:
rms(total) = 0.47887E-02 rms(broyden)= 0.47857E-02
rms(prec ) = 0.88737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6901
4.1864 2.6315 2.0631 1.1286 1.1286 0.9209 1.0282 1.0621 1.0621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2983.01449342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.78280304
PAW double counting = 5268.88020521 -5207.19207071
entropy T*S EENTRO = 0.01345914
eigenvalues EBANDS = -559.80323113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95300955 eV
energy without entropy = -89.96646868 energy(sigma->0) = -89.95749593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) :-0.2964790E-02 (-0.1409099E-03)
number of electron 50.0000044 magnetization
augmentation part 2.0269984 magnetization
Broyden mixing:
rms(total) = 0.58062E-02 rms(broyden)= 0.58021E-02
rms(prec ) = 0.80527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7611
5.1999 2.6809 2.2015 1.4785 1.0479 1.0479 1.0455 1.0455 0.9027 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2983.33251481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.77148780
PAW double counting = 5265.95869259 -5204.26976856
entropy T*S EENTRO = 0.01367854
eigenvalues EBANDS = -559.47786821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95597434 eV
energy without entropy = -89.96965287 energy(sigma->0) = -89.96053385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.1153385E-02 (-0.2732715E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0273052 magnetization
Broyden mixing:
rms(total) = 0.27211E-02 rms(broyden)= 0.27203E-02
rms(prec ) = 0.40119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7651
5.8053 2.6006 2.3480 1.7155 1.0173 1.0173 0.9123 1.0651 1.0651 0.9347
0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2983.41707023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76999096
PAW double counting = 5266.85149425 -5205.16210405
entropy T*S EENTRO = 0.01354652
eigenvalues EBANDS = -559.39330350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95712772 eV
energy without entropy = -89.97067424 energy(sigma->0) = -89.96164323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.7319839E-03 (-0.1546904E-04)
number of electron 50.0000044 magnetization
augmentation part 2.0272967 magnetization
Broyden mixing:
rms(total) = 0.92130E-03 rms(broyden)= 0.91862E-03
rms(prec ) = 0.19993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8540
6.6420 2.8706 2.3725 2.0977 1.0499 1.0499 1.0989 1.0989 0.9009 1.0902
0.9882 0.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2983.45805410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76936088
PAW double counting = 5268.01652248 -5206.32749646
entropy T*S EENTRO = 0.01352480
eigenvalues EBANDS = -559.35203563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95785971 eV
energy without entropy = -89.97138450 energy(sigma->0) = -89.96236797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.7371033E-03 (-0.6298119E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0273400 magnetization
Broyden mixing:
rms(total) = 0.80475E-03 rms(broyden)= 0.80439E-03
rms(prec ) = 0.12549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9308
7.1615 3.5410 2.6357 2.1105 1.6529 1.0318 1.0318 1.0709 1.0709 0.9515
0.8866 0.9779 0.9779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2983.42220565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76537581
PAW double counting = 5267.85853898 -5206.16948257
entropy T*S EENTRO = 0.01352192
eigenvalues EBANDS = -559.38466362
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95859681 eV
energy without entropy = -89.97211873 energy(sigma->0) = -89.96310412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.2497652E-03 (-0.1719916E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0273344 magnetization
Broyden mixing:
rms(total) = 0.58364E-03 rms(broyden)= 0.58362E-03
rms(prec ) = 0.77764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9819
7.4946 4.0460 2.4700 2.4700 1.8581 1.0474 1.0474 1.2751 1.0896 1.0896
0.9872 0.9872 0.9057 0.9778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2983.41328131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76497736
PAW double counting = 5268.04318502 -5206.35425301
entropy T*S EENTRO = 0.01353190
eigenvalues EBANDS = -559.39332485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95884657 eV
energy without entropy = -89.97237847 energy(sigma->0) = -89.96335721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.9259879E-04 (-0.1411842E-05)
number of electron 50.0000044 magnetization
augmentation part 2.0273277 magnetization
Broyden mixing:
rms(total) = 0.24890E-03 rms(broyden)= 0.24847E-03
rms(prec ) = 0.34657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9719
7.5686 4.3237 2.5096 2.5096 1.7725 1.0358 1.0358 1.4752 1.1601 1.1601
1.0258 1.0258 0.9043 1.0778 0.9947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2983.39380587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76421531
PAW double counting = 5267.59238414 -5205.90339224
entropy T*S EENTRO = 0.01354105
eigenvalues EBANDS = -559.41219988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95893917 eV
energy without entropy = -89.97248022 energy(sigma->0) = -89.96345286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.2298060E-04 (-0.3052544E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0273232 magnetization
Broyden mixing:
rms(total) = 0.11699E-03 rms(broyden)= 0.11693E-03
rms(prec ) = 0.16576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9900
7.7854 4.6431 2.6124 2.6124 1.8861 1.8861 1.0410 1.0410 1.3652 1.1200
1.1200 1.0061 1.0061 0.9495 0.9015 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2983.39628231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76435720
PAW double counting = 5267.46080633 -5205.77174283
entropy T*S EENTRO = 0.01353960
eigenvalues EBANDS = -559.40995847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95896215 eV
energy without entropy = -89.97250175 energy(sigma->0) = -89.96347535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 436
total energy-change (2. order) :-0.9750098E-05 (-0.2049362E-06)
number of electron 50.0000044 magnetization
augmentation part 2.0273232 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1010.74516713
-Hartree energ DENC = -2983.39890535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.76449140
PAW double counting = 5267.41787455 -5205.72882062
entropy T*S EENTRO = 0.01354303
eigenvalues EBANDS = -559.40747324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.95897190 eV
energy without entropy = -89.97251494 energy(sigma->0) = -89.96348625
--------------------------------------------------------------------------------------------------------
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 -79.5852 2 -79.6446 3 -79.6696 4 -79.6534 5 -93.0314
6 -93.1671 7 -93.6343 8 -93.6464 9 -39.5503 10 -39.5708
11 -39.7328 12 -39.6586 13 -39.7800 14 -39.7185 15 -40.7461
16 -39.5419 17 -39.4188 18 -40.8404
E-fermi : -5.5713 XC(G=0): -2.6221 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1076 2.00000
2 -23.6403 2.00000
3 -23.4215 2.00000
4 -22.9944 2.00000
5 -14.0822 2.00000
6 -12.9663 2.00000
7 -12.7984 2.00000
8 -10.9047 2.00000
9 -10.2949 2.00000
10 -9.8737 2.00000
11 -9.4751 2.00000
12 -9.1651 2.00000
13 -9.0728 2.00000
14 -8.7978 2.00000
15 -8.4685 2.00000
16 -8.3114 2.00000
17 -7.9018 2.00000
18 -7.5535 2.00000
19 -7.4632 2.00000
20 -7.0595 2.00000
21 -6.7625 2.00000
22 -6.6149 2.00000
23 -6.1992 2.00008
24 -6.0249 2.00612
25 -5.7343 1.98759
26 -0.6533 -0.00000
27 0.1176 0.00000
28 0.3471 0.00000
29 0.5599 0.00000
30 0.6120 0.00000
31 1.0011 0.00000
32 1.3159 0.00000
33 1.4357 0.00000
34 1.5001 0.00000
35 1.6858 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1080 2.00000
2 -23.6409 2.00000
3 -23.4220 2.00000
4 -22.9949 2.00000
5 -14.0825 2.00000
6 -12.9666 2.00000
7 -12.7988 2.00000
8 -10.9052 2.00000
9 -10.2932 2.00000
10 -9.8740 2.00000
11 -9.4776 2.00000
12 -9.1659 2.00000
13 -9.0734 2.00000
14 -8.7979 2.00000
15 -8.4687 2.00000
16 -8.3120 2.00000
17 -7.9024 2.00000
18 -7.5544 2.00000
19 -7.4641 2.00000
20 -7.0609 2.00000
21 -6.7648 2.00000
22 -6.6161 2.00000
23 -6.1935 2.00010
24 -6.0274 2.00584
25 -5.7399 2.00048
26 -0.6432 -0.00000
27 0.2734 0.00000
28 0.3562 0.00000
29 0.5092 0.00000
30 0.6310 0.00000
31 0.9289 0.00000
32 1.1162 0.00000
33 1.4470 0.00000
34 1.5555 0.00000
35 1.6962 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1081 2.00000
2 -23.6408 2.00000
3 -23.4220 2.00000
4 -22.9950 2.00000
5 -14.0814 2.00000
6 -12.9666 2.00000
7 -12.8019 2.00000
8 -10.9006 2.00000
9 -10.2721 2.00000
10 -9.8970 2.00000
11 -9.4881 2.00000
12 -9.1878 2.00000
13 -9.0709 2.00000
14 -8.7901 2.00000
15 -8.4325 2.00000
16 -8.3122 2.00000
17 -7.9170 2.00000
18 -7.5419 2.00000
19 -7.4610 2.00000
20 -7.0610 2.00000
21 -6.7661 2.00000
22 -6.6306 2.00000
23 -6.1974 2.00009
24 -6.0316 2.00536
25 -5.7321 1.98220
26 -0.6158 -0.00000
27 0.1720 0.00000
28 0.3505 0.00000
29 0.5426 0.00000
30 0.8579 0.00000
31 1.0104 0.00000
32 1.1031 0.00000
33 1.2534 0.00000
34 1.5566 0.00000
35 1.5638 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1081 2.00000
2 -23.6408 2.00000
3 -23.4220 2.00000
4 -22.9948 2.00000
5 -14.0825 2.00000
6 -12.9665 2.00000
7 -12.7987 2.00000
8 -10.9052 2.00000
9 -10.2948 2.00000
10 -9.8741 2.00000
11 -9.4755 2.00000
12 -9.1657 2.00000
13 -9.0741 2.00000
14 -8.7984 2.00000
15 -8.4692 2.00000
16 -8.3104 2.00000
17 -7.9038 2.00000
18 -7.5540 2.00000
19 -7.4641 2.00000
20 -7.0607 2.00000
21 -6.7612 2.00000
22 -6.6159 2.00000
23 -6.2000 2.00008
24 -6.0256 2.00604
25 -5.7376 1.99539
26 -0.6513 -0.00000
27 0.3077 0.00000
28 0.3205 0.00000
29 0.5247 0.00000
30 0.6610 0.00000
31 0.7947 0.00000
32 1.2079 0.00000
33 1.2824 0.00000
34 1.6005 0.00000
35 1.6560 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1080 2.00000
2 -23.6407 2.00000
3 -23.4220 2.00000
4 -22.9949 2.00000
5 -14.0814 2.00000
6 -12.9667 2.00000
7 -12.8021 2.00000
8 -10.9006 2.00000
9 -10.2700 2.00000
10 -9.8968 2.00000
11 -9.4903 2.00000
12 -9.1881 2.00000
13 -9.0710 2.00000
14 -8.7896 2.00000
15 -8.4323 2.00000
16 -8.3122 2.00000
17 -7.9171 2.00000
18 -7.5419 2.00000
19 -7.4611 2.00000
20 -7.0611 2.00000
21 -6.7677 2.00000
22 -6.6309 2.00000
23 -6.1910 2.00011
24 -6.0334 2.00518
25 -5.7374 1.99490
26 -0.6072 -0.00000
27 0.2916 0.00000
28 0.4415 0.00000
29 0.5673 0.00000
30 0.7778 0.00000
31 0.8845 0.00000
32 1.0992 0.00000
33 1.3108 0.00000
34 1.3700 0.00000
35 1.5032 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1079 2.00000
2 -23.6408 2.00000
3 -23.4221 2.00000
4 -22.9949 2.00000
5 -14.0815 2.00000
6 -12.9665 2.00000
7 -12.8020 2.00000
8 -10.9007 2.00000
9 -10.2718 2.00000
10 -9.8970 2.00000
11 -9.4880 2.00000
12 -9.1877 2.00000
13 -9.0719 2.00000
14 -8.7901 2.00000
15 -8.4327 2.00000
16 -8.3106 2.00000
17 -7.9184 2.00000
18 -7.5418 2.00000
19 -7.4611 2.00000
20 -7.0610 2.00000
21 -6.7640 2.00000
22 -6.6305 2.00000
23 -6.1975 2.00009
24 -6.0317 2.00536
25 -5.7347 1.98845
26 -0.6223 -0.00000
27 0.3149 0.00000
28 0.3669 0.00000
29 0.5927 0.00000
30 0.8461 0.00000
31 0.9564 0.00000
32 1.0075 0.00000
33 1.2844 0.00000
34 1.3096 0.00000
35 1.4942 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1080 2.00000
2 -23.6408 2.00000
3 -23.4219 2.00000
4 -22.9949 2.00000
5 -14.0825 2.00000
6 -12.9666 2.00000
7 -12.7988 2.00000
8 -10.9052 2.00000
9 -10.2928 2.00000
10 -9.8740 2.00000
11 -9.4775 2.00000
12 -9.1658 2.00000
13 -9.0741 2.00000
14 -8.7977 2.00000
15 -8.4688 2.00000
16 -8.3105 2.00000
17 -7.9037 2.00000
18 -7.5544 2.00000
19 -7.4643 2.00000
20 -7.0610 2.00000
21 -6.7628 2.00000
22 -6.6159 2.00000
23 -6.1939 2.00010
24 -6.0270 2.00588
25 -5.7427 2.00656
26 -0.6522 -0.00000
27 0.3218 0.00000
28 0.4202 0.00000
29 0.5398 0.00000
30 0.7577 0.00000
31 0.9053 0.00000
32 1.1048 0.00000
33 1.3141 0.00000
34 1.4391 0.00000
35 1.4851 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1075 2.00000
2 -23.6404 2.00000
3 -23.4216 2.00000
4 -22.9946 2.00000
5 -14.0813 2.00000
6 -12.9664 2.00000
7 -12.8019 2.00000
8 -10.9002 2.00000
9 -10.2694 2.00000
10 -9.8965 2.00000
11 -9.4899 2.00000
12 -9.1876 2.00000
13 -9.0717 2.00000
14 -8.7891 2.00000
15 -8.4322 2.00000
16 -8.3104 2.00000
17 -7.9180 2.00000
18 -7.5413 2.00000
19 -7.4606 2.00000
20 -7.0608 2.00000
21 -6.7652 2.00000
22 -6.6300 2.00000
23 -6.1908 2.00011
24 -6.0326 2.00526
25 -5.7391 1.99864
26 -0.6213 -0.00000
27 0.3971 0.00000
28 0.4463 0.00000
29 0.5675 0.00000
30 0.8621 0.00000
31 0.9973 0.00000
32 1.1216 0.00000
33 1.1994 0.00000
34 1.3581 0.00000
35 1.5825 0.00000
--------------------------------------------------------------------------------------------------------
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
13.664 -16.741 -0.041 -0.021 -0.000 0.052 0.027 0.000
-16.741 20.540 0.053 0.027 0.000 -0.066 -0.034 -0.000
-0.041 0.053 -10.226 0.012 -0.037 12.628 -0.016 0.049
-0.021 0.027 0.012 -10.232 0.063 -0.016 12.636 -0.084
-0.000 0.000 -0.037 0.063 -10.325 0.049 -0.084 12.760
0.052 -0.066 12.628 -0.016 0.049 -15.513 0.021 -0.066
0.027 -0.034 -0.016 12.636 -0.084 0.021 -15.523 0.113
0.000 -0.000 0.049 -0.084 12.760 -0.066 0.113 -15.691
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.146 0.070 0.001 0.059 0.029 0.000
0.573 0.140 0.134 0.068 0.000 0.027 0.013 -0.000
0.146 0.134 2.264 -0.025 0.073 0.277 -0.016 0.050
0.070 0.068 -0.025 2.296 -0.123 -0.016 0.289 -0.086
0.001 0.000 0.073 -0.123 2.458 0.050 -0.086 0.412
0.059 0.027 0.277 -0.016 0.050 0.038 -0.005 0.014
0.029 0.013 -0.016 0.289 -0.086 -0.005 0.042 -0.024
0.000 -0.000 0.050 -0.086 0.412 0.014 -0.024 0.077
------------------------ 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 16.31024 1183.59726 -189.16442 -94.55419 -40.85646 -719.99681
Hartree 738.65707 1649.03255 595.70974 -61.25513 -40.30689 -469.23816
E(xc) -203.24624 -202.61195 -203.25948 -0.16760 -0.16956 -0.66602
Local -1334.82338 -3393.88748 -988.02707 151.93247 80.84753 1167.47081
n-local 12.88916 12.08497 14.23847 0.89118 2.06038 -0.67975
augment 7.60540 7.09931 7.49158 0.12646 -0.19866 0.93860
Kinetic 746.19014 732.67263 745.43490 2.39798 0.19783 27.18020
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.8845570 -4.4796615 -10.0432040 -0.6288455 1.5741669 5.0088631
in kB -14.2346358 -7.1772121 -16.0909938 -1.0075221 2.5220945 8.0250869
external PRESSURE = -12.5009472 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
-----------------------------------------------------------------------------------------------
-.312E+02 0.186E+03 0.638E+02 0.311E+02 -.203E+03 -.724E+02 0.676E-02 0.168E+02 0.875E+01 -.127E-03 -.868E-04 -.158E-04
-.105E+03 -.419E+02 0.164E+03 0.109E+03 0.436E+02 -.184E+03 -.382E+01 -.176E+01 0.210E+02 -.487E-04 0.199E-03 0.697E-03
0.569E+02 0.501E+02 -.180E+03 -.498E+02 -.527E+02 0.198E+03 -.734E+01 0.390E+01 -.181E+02 0.362E-04 0.315E-03 -.254E-03
0.860E+02 -.144E+03 0.991E+00 -.953E+02 0.159E+03 -.530E+01 0.968E+01 -.163E+02 0.437E+01 0.366E-03 -.847E-04 0.388E-03
0.117E+03 0.142E+03 -.113E+02 -.119E+03 -.144E+03 0.121E+02 0.249E+01 0.838E+00 -.128E+01 0.197E-03 -.990E-04 -.199E-03
-.170E+03 0.689E+02 0.362E+02 0.173E+03 -.706E+02 -.353E+02 -.298E+01 0.213E+01 -.989E+00 -.436E-04 -.688E-03 0.314E-03
0.103E+03 -.880E+02 -.122E+03 -.105E+03 0.856E+02 0.127E+03 0.246E+01 0.178E+01 -.546E+01 0.216E-03 0.430E-03 -.331E-03
-.434E+02 -.134E+03 0.618E+02 0.531E+02 0.137E+03 -.612E+02 -.912E+01 -.268E+01 -.386E+00 -.575E-03 0.645E-03 0.623E-03
0.938E+01 0.413E+02 -.303E+02 -.936E+01 -.438E+02 0.321E+02 -.434E-01 0.249E+01 -.197E+01 -.245E-04 -.710E-04 -.131E-04
0.453E+02 0.153E+02 0.264E+02 -.476E+02 -.153E+02 -.282E+02 0.240E+01 0.292E-01 0.195E+01 -.239E-04 -.207E-04 0.120E-04
-.311E+02 0.261E+02 0.365E+02 0.324E+02 -.275E+02 -.389E+02 -.131E+01 0.160E+01 0.243E+01 0.474E-04 -.737E-04 -.354E-04
-.446E+02 0.524E+01 -.292E+02 0.465E+02 -.495E+01 0.315E+02 -.197E+01 -.290E+00 -.240E+01 0.417E-04 0.715E-05 0.380E-04
0.480E+02 -.826E+01 -.146E+02 -.499E+02 0.857E+01 0.144E+02 0.282E+01 0.156E+00 -.312E+00 0.437E-05 0.309E-04 0.245E-04
-.472E+01 -.181E+02 -.475E+02 0.564E+01 0.190E+02 0.492E+02 -.997E+00 -.607E+00 -.269E+01 0.117E-05 0.669E-04 -.327E-04
0.852E+01 -.225E+02 0.338E+02 -.743E+01 0.240E+02 -.416E+02 -.846E+00 -.840E+00 0.569E+01 0.523E-04 -.307E-05 0.381E-04
-.109E+02 -.286E+02 0.393E+02 0.102E+02 0.292E+02 -.402E+02 -.646E+00 -.111E+01 0.216E+01 -.833E-05 0.918E-04 0.126E-04
-.390E+02 -.316E+02 -.196E+02 0.410E+02 0.329E+02 0.214E+02 -.205E+01 -.144E+01 -.183E+01 -.943E-04 0.196E-04 0.221E-04
0.168E+02 -.237E+02 -.134E+02 -.182E+02 0.228E+02 0.210E+02 0.997E+00 0.882E+00 -.577E+01 0.535E-04 -.362E-04 0.616E-04
-----------------------------------------------------------------------------------------------
0.103E+02 -.557E+01 -.508E+01 0.142E-13 -.178E-13 0.746E-13 -.103E+02 0.558E+01 0.509E+01 0.699E-04 0.641E-03 0.135E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69967 2.24260 4.85955 -0.084607 -0.117450 0.079542
5.57101 4.61186 3.89616 -0.426940 -0.107062 0.692423
3.30806 3.58646 6.72156 -0.191329 1.342492 0.288669
3.57860 6.06611 5.49080 0.355888 -1.450164 0.058797
3.32489 2.27500 5.77252 0.136546 -0.636795 -0.444811
6.03207 3.08210 4.40453 -0.305746 0.500030 -0.080772
2.89063 5.20860 6.82820 0.513119 -0.541107 -0.438389
4.97518 6.08768 4.41938 0.640141 0.176452 0.216541
3.33833 1.09976 6.68618 -0.033364 -0.033730 -0.116717
2.15525 2.26798 4.83232 0.112860 -0.004180 0.128285
6.65080 2.34586 3.26464 -0.049964 0.180348 0.050450
6.97662 3.22297 5.55565 -0.046487 -0.004493 -0.072518
1.34306 5.18118 6.94349 0.920256 0.466420 -0.526499
3.43380 5.58584 8.21640 -0.081801 0.234554 -0.927875
3.36632 8.17307 4.20077 0.246063 0.702664 -2.127707
5.23634 6.85011 3.01957 -1.305416 -0.522588 1.327193
5.96467 6.76416 5.31395 -0.023876 -0.162277 0.051369
3.25555 8.07384 4.88491 -0.375343 -0.023115 1.842018
-----------------------------------------------------------------------------------
total drift: 0.013240 0.012628 0.010975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.9589719038 eV
energy without entropy= -89.9725149366 energy(sigma->0) = -89.96348625
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.214
2 1.240 2.939 0.005 4.184
3 1.238 2.968 0.005 4.212
4 1.239 2.894 0.004 4.137
5 0.673 0.962 0.314 1.949
6 0.671 0.942 0.292 1.905
7 0.662 0.874 0.247 1.784
8 0.660 0.859 0.241 1.761
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.143 0.001 0.000 0.144
14 0.145 0.001 0.000 0.146
15 0.170 0.002 0.000 0.172
16 0.136 0.000 0.000 0.137
17 0.152 0.001 0.000 0.152
18 0.167 0.002 0.000 0.168
--------------------------------------------------
tot 9.14 15.42 1.11 25.67
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 159.170
User time (sec): 158.286
System time (sec): 0.884
Elapsed time (sec): 159.335
Maximum memory used (kb): 884700.
Average memory used (kb): N/A
Minor page faults: 176757
Major page faults: 0
Voluntary context switches: 3330