iterations/neb0_image09_iter283_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 09:42:56
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 0.473 0.211 0.495- 6 1.64 5 1.64
2 0.572 0.449 0.412- 6 1.64 8 1.64
3 0.323 0.352 0.671- 7 1.64 5 1.65
4 0.373 0.583 0.540- 7 1.64 8 1.65
5 0.333 0.214 0.582- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.607 0.293 0.448- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.301 0.515 0.670- 14 1.49 13 1.49 4 1.64 3 1.64
8 0.512 0.597 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.334 0.100 0.677- 5 1.48
10 0.219 0.208 0.487- 5 1.49
11 0.658 0.229 0.324- 6 1.48
12 0.707 0.290 0.557- 6 1.49
13 0.155 0.546 0.660- 7 1.49
14 0.361 0.569 0.795- 7 1.49
15 0.313 0.920 0.438- 18 0.75
16 0.479 0.669 0.327- 8 1.48
17 0.615 0.669 0.533- 8 1.49
18 0.275 0.859 0.462- 15 0.75
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)
0.472683880 0.210680500 0.495022410
0.571532630 0.449081980 0.411983500
0.322642270 0.352018100 0.671276450
0.373336960 0.582946400 0.539539050
0.333425750 0.214169660 0.582115310
0.606728390 0.292864980 0.447595860
0.300500090 0.514998710 0.669800550
0.512464880 0.596881430 0.452487710
0.334076740 0.100205460 0.676890980
0.219094250 0.208149950 0.487079470
0.658027160 0.229190400 0.323862040
0.707327190 0.289648790 0.557346510
0.155276150 0.546028290 0.660404360
0.361012500 0.568544730 0.794729150
0.312950990 0.919576800 0.438232720
0.479268500 0.669232630 0.327308330
0.614630530 0.669315640 0.533152720
0.275107370 0.858983440 0.462230540
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)
0.47268388 0.21068050 0.49502241
0.57153263 0.44908198 0.41198350
0.32264227 0.35201810 0.67127645
0.37333696 0.58294640 0.53953905
0.33342575 0.21416966 0.58211531
0.60672839 0.29286498 0.44759586
0.30050009 0.51499871 0.66980055
0.51246488 0.59688143 0.45248771
0.33407674 0.10020546 0.67689098
0.21909425 0.20814995 0.48707947
0.65802716 0.22919040 0.32386204
0.70732719 0.28964879 0.55734651
0.15527615 0.54602829 0.66040436
0.36101250 0.56854473 0.79472915
0.31295099 0.91957680 0.43823272
0.47926850 0.66923263 0.32730833
0.61463053 0.66931564 0.53315272
0.27510737 0.85898344 0.46223054
position of ions in cartesian coordinates (Angst):
4.72683880 2.10680500 4.95022410
5.71532630 4.49081980 4.11983500
3.22642270 3.52018100 6.71276450
3.73336960 5.82946400 5.39539050
3.33425750 2.14169660 5.82115310
6.06728390 2.92864980 4.47595860
3.00500090 5.14998710 6.69800550
5.12464880 5.96881430 4.52487710
3.34076740 1.00205460 6.76890980
2.19094250 2.08149950 4.87079470
6.58027160 2.29190400 3.23862040
7.07327190 2.89648790 5.57346510
1.55276150 5.46028290 6.60404360
3.61012500 5.68544730 7.94729150
3.12950990 9.19576800 4.38232720
4.79268500 6.69232630 3.27308330
6.14630530 6.69315640 5.33152720
2.75107370 8.58983440 4.62230540
--------------------------------------------------------------------------------------------------------
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 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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 1351
Maximum index for augmentation-charges 4066 (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) : 0.3741588E+03 (-0.1428197E+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 = 1067.95782064
-Hartree energ DENC = -2859.13741773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05553184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02076651
eigenvalues EBANDS = -267.46275666
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.15876258 eV
energy without entropy = 374.13799608 energy(sigma->0) = 374.15184041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3708245E+03 (-0.3581848E+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 = 1067.95782064
-Hartree energ DENC = -2859.13741773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05553184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146688
eigenvalues EBANDS = -638.26796902
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.33425059 eV
energy without entropy = 3.33278371 energy(sigma->0) = 3.33376163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1000844E+03 (-0.9975995E+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 = 1067.95782064
-Hartree energ DENC = -2859.13741773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05553184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01408660
eigenvalues EBANDS = -738.36501284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.75017351 eV
energy without entropy = -96.76426011 energy(sigma->0) = -96.75486904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4534250E+01 (-0.4523530E+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 = 1067.95782064
-Hartree energ DENC = -2859.13741773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05553184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01719707
eigenvalues EBANDS = -742.90237356
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.28442375 eV
energy without entropy = -101.30162083 energy(sigma->0) = -101.29015611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8934858E-01 (-0.8930883E-01)
number of electron 50.0000087 magnetization
augmentation part 2.7036132 magnetization
Broyden mixing:
rms(total) = 0.22729E+01 rms(broyden)= 0.22720E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -2859.13741773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.05553184
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01688229
eigenvalues EBANDS = -742.99140736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.37377233 eV
energy without entropy = -101.39065462 energy(sigma->0) = -101.37939976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8689965E+01 (-0.3099748E+01)
number of electron 50.0000074 magnetization
augmentation part 2.1346532 magnetization
Broyden mixing:
rms(total) = 0.11911E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -2961.25354708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90633913
PAW double counting = 3160.08009519 -3098.47830706
entropy T*S EENTRO = 0.01759394
eigenvalues EBANDS = -637.54895373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.68380778 eV
energy without entropy = -92.70140172 energy(sigma->0) = -92.68967243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8721908E+00 (-0.1713596E+00)
number of electron 50.0000073 magnetization
augmentation part 2.0488246 magnetization
Broyden mixing:
rms(total) = 0.47958E+00 rms(broyden)= 0.47951E+00
rms(prec ) = 0.58307E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.1139 1.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -2987.65820157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09578919
PAW double counting = 4881.09764759 -4819.62328364
entropy T*S EENTRO = 0.01539618
eigenvalues EBANDS = -612.33193661
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.81161702 eV
energy without entropy = -91.82701320 energy(sigma->0) = -91.81674908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3759744E+00 (-0.5454220E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0673509 magnetization
Broyden mixing:
rms(total) = 0.16202E+00 rms(broyden)= 0.16201E+00
rms(prec ) = 0.22070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1921 1.1124 1.1124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3003.26827548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40520512
PAW double counting = 5655.81436930 -5594.35377163
entropy T*S EENTRO = 0.01404964
eigenvalues EBANDS = -597.64019138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.43564260 eV
energy without entropy = -91.44969223 energy(sigma->0) = -91.44032581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8062075E-01 (-0.1308432E-01)
number of electron 50.0000073 magnetization
augmentation part 2.0697438 magnetization
Broyden mixing:
rms(total) = 0.42117E-01 rms(broyden)= 0.42097E-01
rms(prec ) = 0.84719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5769
2.4376 1.0980 1.0980 1.6740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3018.92497656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40673467
PAW double counting = 5954.55569849 -5893.14828148
entropy T*S EENTRO = 0.01402773
eigenvalues EBANDS = -582.85119652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35502184 eV
energy without entropy = -91.36904958 energy(sigma->0) = -91.35969776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8196866E-02 (-0.4485396E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0589600 magnetization
Broyden mixing:
rms(total) = 0.30318E-01 rms(broyden)= 0.30306E-01
rms(prec ) = 0.52918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
2.4893 2.4893 0.9486 1.1615 1.1615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3028.77913958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79649822
PAW double counting = 5968.85296517 -5907.46095681
entropy T*S EENTRO = 0.01433673
eigenvalues EBANDS = -573.36350054
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34682498 eV
energy without entropy = -91.36116171 energy(sigma->0) = -91.35160389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4725043E-02 (-0.1331339E-02)
number of electron 50.0000073 magnetization
augmentation part 2.0665994 magnetization
Broyden mixing:
rms(total) = 0.14472E-01 rms(broyden)= 0.14463E-01
rms(prec ) = 0.29610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6697
2.8255 1.9762 1.9762 0.9398 1.1504 1.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3029.91491665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69865412
PAW double counting = 5887.46188784 -5826.02191091
entropy T*S EENTRO = 0.01426588
eigenvalues EBANDS = -572.18250214
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35155002 eV
energy without entropy = -91.36581590 energy(sigma->0) = -91.35630532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3002737E-02 (-0.2806722E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0668949 magnetization
Broyden mixing:
rms(total) = 0.11304E-01 rms(broyden)= 0.11303E-01
rms(prec ) = 0.19205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8108
3.7358 2.5263 2.1215 1.1592 1.1592 0.9432 1.0303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3032.93228602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80003991
PAW double counting = 5905.81059334 -5844.36816957
entropy T*S EENTRO = 0.01425164
eigenvalues EBANDS = -569.27195388
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35455276 eV
energy without entropy = -91.36880439 energy(sigma->0) = -91.35930330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.3748266E-02 (-0.2305880E-03)
number of electron 50.0000073 magnetization
augmentation part 2.0633053 magnetization
Broyden mixing:
rms(total) = 0.48909E-02 rms(broyden)= 0.48854E-02
rms(prec ) = 0.88548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
4.6437 2.5637 2.2084 1.6391 1.1464 1.1464 0.9801 0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3034.77320709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82895687
PAW double counting = 5911.01782367 -5849.57920190
entropy T*S EENTRO = 0.01429751
eigenvalues EBANDS = -567.45994191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35830102 eV
energy without entropy = -91.37259854 energy(sigma->0) = -91.36306686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3369071E-02 (-0.6352324E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0643364 magnetization
Broyden mixing:
rms(total) = 0.24129E-02 rms(broyden)= 0.24114E-02
rms(prec ) = 0.44378E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
5.7394 2.7159 2.3335 1.7354 1.1029 1.1029 0.9289 1.0385 1.0385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3035.08501911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81841064
PAW double counting = 5910.86762035 -5849.42714203
entropy T*S EENTRO = 0.01429350
eigenvalues EBANDS = -567.14280528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36167010 eV
energy without entropy = -91.37596359 energy(sigma->0) = -91.36643459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1293270E-02 (-0.1122518E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0639800 magnetization
Broyden mixing:
rms(total) = 0.20894E-02 rms(broyden)= 0.20890E-02
rms(prec ) = 0.33216E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0100
6.2393 2.7645 2.1551 2.1551 1.1611 1.1611 0.9519 0.9519 1.2798 1.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3035.25297642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82259299
PAW double counting = 5912.08396836 -5850.64530388
entropy T*S EENTRO = 0.01429421
eigenvalues EBANDS = -566.97851047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36296337 eV
energy without entropy = -91.37725758 energy(sigma->0) = -91.36772810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1241070E-02 (-0.2215839E-04)
number of electron 50.0000073 magnetization
augmentation part 2.0645529 magnetization
Broyden mixing:
rms(total) = 0.15717E-02 rms(broyden)= 0.15705E-02
rms(prec ) = 0.21952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0183
6.8690 3.2427 2.5314 2.0156 1.2780 1.1578 1.1578 0.9411 0.9411 1.0335
1.0335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3035.13723575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81235368
PAW double counting = 5906.88527714 -5845.44455302
entropy T*S EENTRO = 0.01428194
eigenvalues EBANDS = -567.08730025
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36420444 eV
energy without entropy = -91.37848638 energy(sigma->0) = -91.36896508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1647646E-03 (-0.1737058E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0645319 magnetization
Broyden mixing:
rms(total) = 0.11512E-02 rms(broyden)= 0.11511E-02
rms(prec ) = 0.15536E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0244
7.0713 3.3636 2.5503 2.0676 1.5738 1.2997 1.2997 1.1497 1.1497 0.9532
0.9532 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3035.16728290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81373536
PAW double counting = 5908.34813873 -5846.90790585
entropy T*S EENTRO = 0.01428446
eigenvalues EBANDS = -567.05831084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36436920 eV
energy without entropy = -91.37865367 energy(sigma->0) = -91.36913069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.2284502E-03 (-0.8798631E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0644148 magnetization
Broyden mixing:
rms(total) = 0.13477E-02 rms(broyden)= 0.13466E-02
rms(prec ) = 0.17423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0480
7.3642 4.1353 2.5084 2.5084 1.8126 1.1437 1.1437 1.0692 1.0692 0.9377
0.9377 0.9972 0.9972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3035.14421446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81304343
PAW double counting = 5908.29306674 -5846.85280223
entropy T*S EENTRO = 0.01429063
eigenvalues EBANDS = -567.08095358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36459765 eV
energy without entropy = -91.37888828 energy(sigma->0) = -91.36936119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.5935728E-04 (-0.2040584E-05)
number of electron 50.0000073 magnetization
augmentation part 2.0643843 magnetization
Broyden mixing:
rms(total) = 0.40790E-03 rms(broyden)= 0.40757E-03
rms(prec ) = 0.52805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0088
7.5660 4.3465 2.5628 2.5628 1.8610 0.9900 0.9900 1.1591 1.1591 1.1033
1.0549 0.9187 0.9187 0.9299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3035.13031793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81251105
PAW double counting = 5908.13715984 -5846.69683311
entropy T*S EENTRO = 0.01428659
eigenvalues EBANDS = -567.09443528
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36465701 eV
energy without entropy = -91.37894360 energy(sigma->0) = -91.36941921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.2946604E-04 (-0.8067510E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0643098 magnetization
Broyden mixing:
rms(total) = 0.15576E-03 rms(broyden)= 0.15516E-03
rms(prec ) = 0.23313E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0179
7.7715 4.6009 2.7824 2.5011 1.8510 0.9501 0.9501 1.3478 1.2272 1.2272
1.1623 1.1623 0.9471 0.9471 0.8404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3035.13974313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81315752
PAW double counting = 5908.59047226 -5847.15032349
entropy T*S EENTRO = 0.01428701
eigenvalues EBANDS = -567.08550847
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36468647 eV
energy without entropy = -91.37897348 energy(sigma->0) = -91.36944881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.2259498E-04 (-0.3668188E-06)
number of electron 50.0000073 magnetization
augmentation part 2.0642793 magnetization
Broyden mixing:
rms(total) = 0.25802E-03 rms(broyden)= 0.25791E-03
rms(prec ) = 0.33283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0446
7.9394 4.9244 2.9749 2.6576 2.1469 1.9168 0.9599 0.9599 1.1656 1.1656
1.1165 1.1165 0.9390 0.9390 0.8958 0.8958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3035.14458049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81349357
PAW double counting = 5908.79629459 -5847.35624018
entropy T*S EENTRO = 0.01428656
eigenvalues EBANDS = -567.08093495
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36470907 eV
energy without entropy = -91.37899563 energy(sigma->0) = -91.36947125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.4891981E-05 (-0.8314008E-07)
number of electron 50.0000073 magnetization
augmentation part 2.0642793 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1067.95782064
-Hartree energ DENC = -3035.14218151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81334609
PAW double counting = 5908.81620592 -5847.37613712
entropy T*S EENTRO = 0.01428650
eigenvalues EBANDS = -567.08320568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.36471396 eV
energy without entropy = -91.37900046 energy(sigma->0) = -91.36947613
--------------------------------------------------------------------------------------------------------
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 -79.7123 2 -79.7319 3 -79.7228 4 -79.7538 5 -93.1419
6 -93.1412 7 -93.1555 8 -93.1689 9 -39.6899 10 -39.6651
11 -39.6739 12 -39.6441 13 -39.6940 14 -39.6727 15 -40.3963
16 -39.6881 17 -39.6779 18 -40.3963
E-fermi : -5.7061 XC(G=0): -2.6033 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3287 2.00000
2 -23.8170 2.00000
3 -23.7930 2.00000
4 -23.2586 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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.574 0.052 0.024 -0.003 -0.065 -0.031 0.004
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-0.019 0.024 0.011 -10.256 0.064 -0.015 12.670 -0.085
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total augmentation occupancy for first ion, spin component: 1
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-0.004 -0.002 0.049 -0.086 0.416 0.014 -0.024 0.078
------------------------ 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 146.13381 1263.20320 -341.38128 -44.60809 -36.15961 -722.03463
Hartree 838.88240 1700.48934 495.76317 -37.68756 -23.54341 -466.90242
E(xc) -204.56464 -203.91718 -204.90709 0.05027 -0.05817 -0.63750
Local -1563.34663 -3519.07494 -746.43544 84.45917 57.10850 1164.19792
n-local 14.94757 13.64275 15.52824 -0.34265 0.01954 0.85162
augment 7.61698 6.95980 8.02825 0.00697 0.05651 0.78173
Kinetic 749.72313 728.28694 763.04082 -1.84333 2.54180 23.59940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0743348 -2.8770283 -2.8302796 0.0347681 -0.0348385 -0.1438753
in kB -4.9256295 -4.6095095 -4.5346098 0.0557046 -0.0558175 -0.2305138
external PRESSURE = -4.6899163 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
-----------------------------------------------------------------------------------------------
-.347E+02 0.185E+03 0.577E+02 0.356E+02 -.201E+03 -.655E+02 -.985E+00 0.167E+02 0.784E+01 0.676E-04 0.227E-03 0.275E-03
-.133E+03 -.441E+02 0.148E+03 0.137E+03 0.458E+02 -.164E+03 -.470E+01 -.163E+01 0.154E+02 0.222E-03 0.654E-04 -.545E-03
0.853E+02 0.537E+02 -.183E+03 -.830E+02 -.587E+02 0.200E+03 -.226E+01 0.509E+01 -.179E+02 0.161E-04 -.178E-03 0.763E-03
0.918E+02 -.160E+03 0.230E+02 -.105E+03 0.171E+03 -.320E+02 0.129E+02 -.106E+02 0.887E+01 0.517E-04 0.139E-03 0.704E-04
0.114E+03 0.138E+03 -.209E+02 -.117E+03 -.140E+03 0.209E+02 0.259E+01 0.239E+01 0.273E-01 -.540E-03 0.534E-03 0.833E-03
-.165E+03 0.811E+02 0.420E+02 0.168E+03 -.824E+02 -.421E+02 -.335E+01 0.132E+01 0.750E-01 0.313E-03 0.107E-02 -.394E-03
0.106E+03 -.904E+02 -.132E+03 -.107E+03 0.922E+02 0.135E+03 0.142E+01 -.188E+01 -.216E+01 0.131E-03 -.620E-03 0.166E-03
-.776E+02 -.152E+03 0.622E+02 0.793E+02 0.156E+03 -.630E+02 -.164E+01 -.317E+01 0.763E+00 0.249E-03 -.651E-03 -.230E-03
0.933E+01 0.401E+02 -.327E+02 -.931E+01 -.426E+02 0.348E+02 -.168E-01 0.248E+01 -.207E+01 -.404E-04 -.871E-05 0.732E-04
0.451E+02 0.156E+02 0.267E+02 -.476E+02 -.158E+02 -.288E+02 0.243E+01 0.132E+00 0.203E+01 -.471E-04 0.193E-04 0.364E-04
-.286E+02 0.248E+02 0.408E+02 0.297E+02 -.262E+02 -.435E+02 -.111E+01 0.138E+01 0.270E+01 0.259E-04 0.388E-04 -.682E-04
-.453E+02 0.100E+02 -.279E+02 0.474E+02 -.101E+02 0.302E+02 -.214E+01 0.730E-01 -.232E+01 0.282E-04 0.633E-04 0.225E-04
0.504E+02 -.168E+02 -.989E+01 -.535E+02 0.174E+02 0.968E+01 0.311E+01 -.666E+00 0.201E+00 -.109E-04 -.300E-04 0.610E-04
-.719E+01 -.233E+02 -.490E+02 0.847E+01 0.244E+02 0.517E+02 -.129E+01 -.114E+01 -.268E+01 0.821E-05 -.146E-04 0.491E-04
-.281E+00 -.131E+02 0.157E+02 0.275E+01 0.170E+02 -.173E+02 -.252E+01 -.401E+01 0.161E+01 0.121E-04 -.393E-04 0.230E-04
0.192E+01 -.309E+02 0.440E+02 -.264E+01 0.325E+02 -.467E+02 0.730E+00 -.158E+01 0.273E+01 0.347E-04 -.402E-05 -.451E-04
-.386E+02 -.334E+02 -.179E+02 0.407E+02 0.349E+02 0.196E+02 -.217E+01 -.154E+01 -.170E+01 -.992E-05 -.156E-04 -.753E-05
0.228E+02 0.907E+01 0.724E+00 -.252E+02 -.131E+02 0.841E+00 0.252E+01 0.405E+01 -.159E+01 0.457E-04 0.165E-04 0.166E-04
-----------------------------------------------------------------------------------------------
-.356E+01 -.732E+01 -.118E+02 -.817E-13 0.131E-12 -.803E-13 0.354E+01 0.732E+01 0.118E+02 0.556E-03 0.614E-03 0.110E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72684 2.10681 4.95022 -0.010142 0.009780 0.004797
5.71533 4.49082 4.11983 -0.047321 0.085352 -0.000115
3.22642 3.52018 6.71276 0.008775 0.027888 -0.001287
3.73337 5.82946 5.39539 0.102631 0.036575 -0.122215
3.33426 2.14170 5.82115 -0.015538 0.061639 0.033894
6.06728 2.92865 4.47596 0.031473 -0.005955 -0.026019
3.00500 5.14999 6.69801 -0.062225 -0.056390 0.118137
5.12465 5.96881 4.52488 -0.017858 -0.034474 -0.008709
3.34077 1.00205 6.76891 0.000503 -0.036605 0.014582
2.19094 2.08150 4.87079 -0.017097 -0.029558 -0.018780
6.58027 2.29190 3.23862 -0.001597 -0.028368 -0.012472
7.07327 2.89649 5.57347 0.010471 -0.002403 0.023432
1.55276 5.46028 6.60404 0.019351 -0.010805 -0.006546
3.61013 5.68545 7.94729 -0.008825 -0.004305 0.003566
3.12951 9.19577 4.38233 -0.042357 -0.062364 0.007554
4.79269 6.69233 3.27308 0.009319 -0.009733 -0.007210
6.14631 6.69316 5.33153 -0.003203 -0.005913 0.022332
2.75107 8.58983 4.62231 0.043640 0.065640 -0.024939
-----------------------------------------------------------------------------------
total drift: -0.019803 0.000248 0.013487
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3647139610 eV
energy without entropy= -91.3790004632 energy(sigma->0) = -91.36947613
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.976 0.005 4.216
2 1.234 2.979 0.005 4.217
3 1.236 2.973 0.005 4.214
4 1.236 2.974 0.005 4.215
5 0.673 0.956 0.306 1.935
6 0.671 0.957 0.309 1.937
7 0.673 0.958 0.307 1.938
8 0.672 0.954 0.305 1.931
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.158
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.25 26.14
total amount of memory used by VASP MPI-rank0 218271. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1521. 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): 158.419
User time (sec): 157.559
System time (sec): 0.860
Elapsed time (sec): 158.577
Maximum memory used (kb): 887676.
Average memory used (kb): N/A
Minor page faults: 177237
Major page faults: 0
Voluntary context switches: 2567