iterations/neb0_image07_iter232_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 07:19:32
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 0.475 0.224 0.498- 5 1.64 6 1.65
2 0.595 0.458 0.427- 6 1.64 8 1.64
3 0.311 0.349 0.674- 5 1.65 7 1.65
4 0.352 0.553 0.500- 8 1.64 7 1.65
5 0.336 0.214 0.583- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.616 0.298 0.454- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.291 0.511 0.647- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.497 0.590 0.432- 16 1.48 17 1.49 4 1.64 2 1.64
9 0.342 0.099 0.676- 5 1.48
10 0.224 0.198 0.486- 5 1.49
11 0.659 0.233 0.328- 6 1.48
12 0.717 0.285 0.563- 6 1.49
13 0.147 0.549 0.646- 7 1.49
14 0.366 0.579 0.757- 7 1.49
15 0.341 0.928 0.506- 18 0.75
16 0.470 0.634 0.292- 8 1.48
17 0.561 0.694 0.515- 8 1.49
18 0.311 0.873 0.547- 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)
0.475476040 0.224308960 0.498059160
0.594537800 0.458077780 0.427348280
0.310563510 0.349243040 0.673525060
0.351652880 0.553486540 0.499736980
0.335839250 0.213982170 0.582909910
0.616084490 0.298025530 0.454293020
0.291395830 0.510831650 0.647396890
0.496596530 0.589887660 0.431684090
0.342312210 0.099459390 0.676328200
0.223798790 0.198338240 0.486277710
0.658693080 0.233303460 0.328111700
0.717185210 0.285396080 0.562557700
0.147357690 0.549385730 0.645985740
0.366287030 0.579072900 0.756582860
0.340617720 0.928180360 0.505645540
0.470133820 0.633781600 0.292400050
0.560892120 0.694476840 0.515446040
0.310661870 0.873279900 0.546768830
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)
0.47547604 0.22430896 0.49805916
0.59453780 0.45807778 0.42734828
0.31056351 0.34924304 0.67352506
0.35165288 0.55348654 0.49973698
0.33583925 0.21398217 0.58290991
0.61608449 0.29802553 0.45429302
0.29139583 0.51083165 0.64739689
0.49659653 0.58988766 0.43168409
0.34231221 0.09945939 0.67632820
0.22379879 0.19833824 0.48627771
0.65869308 0.23330346 0.32811170
0.71718521 0.28539608 0.56255770
0.14735769 0.54938573 0.64598574
0.36628703 0.57907290 0.75658286
0.34061772 0.92818036 0.50564554
0.47013382 0.63378160 0.29240005
0.56089212 0.69447684 0.51544604
0.31066187 0.87327990 0.54676883
position of ions in cartesian coordinates (Angst):
4.75476040 2.24308960 4.98059160
5.94537800 4.58077780 4.27348280
3.10563510 3.49243040 6.73525060
3.51652880 5.53486540 4.99736980
3.35839250 2.13982170 5.82909910
6.16084490 2.98025530 4.54293020
2.91395830 5.10831650 6.47396890
4.96596530 5.89887660 4.31684090
3.42312210 0.99459390 6.76328200
2.23798790 1.98338240 4.86277710
6.58693080 2.33303460 3.28111700
7.17185210 2.85396080 5.62557700
1.47357690 5.49385730 6.45985740
3.66287030 5.79072900 7.56582860
3.40617720 9.28180360 5.05645540
4.70133820 6.33781600 2.92400050
5.60892120 6.94476840 5.15446040
3.10661870 8.73279900 5.46768830
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1346
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3716936E+03 (-0.1432677E+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 = 1097.55172279
-Hartree energ DENC = -2888.35737252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18017946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00219992
eigenvalues EBANDS = -270.40353631
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.69361149 eV
energy without entropy = 371.69581141 energy(sigma->0) = 371.69434479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3679038E+03 (-0.3559922E+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 = 1097.55172279
-Hartree energ DENC = -2888.35737252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18017946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00803805
eigenvalues EBANDS = -638.31753941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.78984635 eV
energy without entropy = 3.78180831 energy(sigma->0) = 3.78716700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1004154E+03 (-0.1001001E+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 = 1097.55172279
-Hartree energ DENC = -2888.35737252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18017946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01556056
eigenvalues EBANDS = -738.74051189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.62560361 eV
energy without entropy = -96.64116417 energy(sigma->0) = -96.63079046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4509015E+01 (-0.4496778E+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 = 1097.55172279
-Hartree energ DENC = -2888.35737252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18017946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02019215
eigenvalues EBANDS = -743.25415799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.13461811 eV
energy without entropy = -101.15481027 energy(sigma->0) = -101.14134883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9015140E-01 (-0.9009284E-01)
number of electron 49.9999971 magnetization
augmentation part 2.6951025 magnetization
Broyden mixing:
rms(total) = 0.22708E+01 rms(broyden)= 0.22699E+01
rms(prec ) = 0.27726E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -2888.35737252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.18017946
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01983787
eigenvalues EBANDS = -743.34395510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22476951 eV
energy without entropy = -101.24460738 energy(sigma->0) = -101.23138213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8635304E+01 (-0.3072914E+01)
number of electron 49.9999974 magnetization
augmentation part 2.1265976 magnetization
Broyden mixing:
rms(total) = 0.11882E+01 rms(broyden)= 0.11878E+01
rms(prec ) = 0.13203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1934
1.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -2989.92716056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99844217
PAW double counting = 3159.58170196 -3097.96700974
entropy T*S EENTRO = 0.02027741
eigenvalues EBANDS = -638.48259047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.58946525 eV
energy without entropy = -92.60974267 energy(sigma->0) = -92.59622439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8583868E+00 (-0.1736621E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0407959 magnetization
Broyden mixing:
rms(total) = 0.48034E+00 rms(broyden)= 0.48027E+00
rms(prec ) = 0.58386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.1150 1.4485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3016.42031967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.17396984
PAW double counting = 4879.25002375 -4817.75990299
entropy T*S EENTRO = 0.01814881
eigenvalues EBANDS = -613.17987217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73107845 eV
energy without entropy = -91.74922726 energy(sigma->0) = -91.73712805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3751375E+00 (-0.5464861E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0608303 magnetization
Broyden mixing:
rms(total) = 0.16100E+00 rms(broyden)= 0.16098E+00
rms(prec ) = 0.21989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1946 1.1118 1.1118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3032.02478543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.47217165
PAW double counting = 5658.24149532 -5596.76229371
entropy T*S EENTRO = 0.01593574
eigenvalues EBANDS = -598.48533848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35594093 eV
energy without entropy = -91.37187666 energy(sigma->0) = -91.36125284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8065710E-01 (-0.1305004E-01)
number of electron 49.9999975 magnetization
augmentation part 2.0620890 magnetization
Broyden mixing:
rms(total) = 0.42054E-01 rms(broyden)= 0.42033E-01
rms(prec ) = 0.84800E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
2.4324 1.0943 1.0943 1.6791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3047.71920106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46863759
PAW double counting = 5958.75223231 -5897.32817827
entropy T*S EENTRO = 0.01546677
eigenvalues EBANDS = -583.65111514
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27528383 eV
energy without entropy = -91.29075059 energy(sigma->0) = -91.28043942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8742040E-02 (-0.3996294E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0523729 magnetization
Broyden mixing:
rms(total) = 0.28630E-01 rms(broyden)= 0.28619E-01
rms(prec ) = 0.52159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6491
2.4849 2.4849 0.9571 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3057.29908064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84124572
PAW double counting = 5971.71332317 -5910.30126698
entropy T*S EENTRO = 0.01604634
eigenvalues EBANDS = -574.42368338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26654179 eV
energy without entropy = -91.28258813 energy(sigma->0) = -91.27189057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4343664E-02 (-0.1123672E-02)
number of electron 49.9999975 magnetization
augmentation part 2.0589006 magnetization
Broyden mixing:
rms(total) = 0.13952E-01 rms(broyden)= 0.13944E-01
rms(prec ) = 0.29592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
2.7588 1.8763 1.8763 0.9687 1.1694 1.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3058.94912560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76808247
PAW double counting = 5893.91279122 -5832.45637003
entropy T*S EENTRO = 0.01625091
eigenvalues EBANDS = -572.74938841
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27088545 eV
energy without entropy = -91.28713636 energy(sigma->0) = -91.27630242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3149346E-02 (-0.2629442E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0581257 magnetization
Broyden mixing:
rms(total) = 0.86073E-02 rms(broyden)= 0.86065E-02
rms(prec ) = 0.17896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7887
3.6415 2.5439 2.0584 1.1464 1.1464 0.9772 1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3061.93350878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87268735
PAW double counting = 5915.74215831 -5854.28602165
entropy T*S EENTRO = 0.01605539
eigenvalues EBANDS = -569.87227939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27403480 eV
energy without entropy = -91.29009019 energy(sigma->0) = -91.27938659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3649925E-02 (-0.1251990E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0575676 magnetization
Broyden mixing:
rms(total) = 0.54658E-02 rms(broyden)= 0.54644E-02
rms(prec ) = 0.98610E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7606
3.7188 2.3899 2.1749 0.9383 1.1806 1.1806 1.2509 1.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3063.46761210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87394044
PAW double counting = 5906.58406312 -5845.12289766
entropy T*S EENTRO = 0.01609253
eigenvalues EBANDS = -568.34814503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27768472 eV
energy without entropy = -91.29377725 energy(sigma->0) = -91.28304890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 741
total energy-change (2. order) :-0.3582279E-02 (-0.1172543E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0578729 magnetization
Broyden mixing:
rms(total) = 0.54216E-02 rms(broyden)= 0.54191E-02
rms(prec ) = 0.79401E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
5.1029 2.5495 2.3480 1.1301 1.1301 1.2580 0.8912 1.0856 1.0856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3063.96760364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87485994
PAW double counting = 5911.90279371 -5850.44341523
entropy T*S EENTRO = 0.01646582
eigenvalues EBANDS = -567.85124160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28126700 eV
energy without entropy = -91.29773283 energy(sigma->0) = -91.28675561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1051418E-02 (-0.3579178E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0568224 magnetization
Broyden mixing:
rms(total) = 0.40283E-02 rms(broyden)= 0.40273E-02
rms(prec ) = 0.57116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8638
5.7800 2.7482 2.0594 2.0594 1.1402 1.1402 0.9508 0.9508 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3064.30216850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88536347
PAW double counting = 5917.10862726 -5855.65224965
entropy T*S EENTRO = 0.01635832
eigenvalues EBANDS = -567.52512330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28231842 eV
energy without entropy = -91.29867674 energy(sigma->0) = -91.28777119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.1015099E-02 (-0.2614007E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0569095 magnetization
Broyden mixing:
rms(total) = 0.13995E-02 rms(broyden)= 0.13968E-02
rms(prec ) = 0.24764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9837
6.7903 3.0914 2.5661 1.9943 1.1664 1.1664 1.1434 1.0029 0.9323 0.9838
0.9838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3064.26368913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87752931
PAW double counting = 5913.85571351 -5852.39847930
entropy T*S EENTRO = 0.01626155
eigenvalues EBANDS = -567.55754343
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28333352 eV
energy without entropy = -91.29959507 energy(sigma->0) = -91.28875404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.8623138E-03 (-0.1160755E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0572205 magnetization
Broyden mixing:
rms(total) = 0.14118E-02 rms(broyden)= 0.14113E-02
rms(prec ) = 0.18830E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0014
7.1186 3.4621 2.5534 2.1248 1.6963 1.1545 1.1545 0.9640 0.9640 0.9115
0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3064.22952854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87515570
PAW double counting = 5913.52711363 -5852.06900735
entropy T*S EENTRO = 0.01622283
eigenvalues EBANDS = -567.59102609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28419583 eV
energy without entropy = -91.30041867 energy(sigma->0) = -91.28960344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 568
total energy-change (2. order) :-0.2728091E-03 (-0.1949308E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0572301 magnetization
Broyden mixing:
rms(total) = 0.98548E-03 rms(broyden)= 0.98543E-03
rms(prec ) = 0.12618E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1064
7.5727 4.3467 2.7429 2.4501 1.8566 1.0110 1.0110 1.1686 1.1686 1.0992
1.0992 0.9283 0.9283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3064.19139754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87297191
PAW double counting = 5912.01847335 -5850.55986525
entropy T*S EENTRO = 0.01623850
eigenvalues EBANDS = -567.62776359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28446864 eV
energy without entropy = -91.30070714 energy(sigma->0) = -91.28988148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 599
total energy-change (2. order) :-0.1347252E-03 (-0.3274591E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0570707 magnetization
Broyden mixing:
rms(total) = 0.35899E-03 rms(broyden)= 0.35792E-03
rms(prec ) = 0.48064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0363
7.5485 4.4668 2.5942 2.5942 1.8289 1.0141 1.0141 1.4224 1.1652 1.1652
0.9619 0.9619 0.8853 0.8853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3064.18216031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87280132
PAW double counting = 5912.44705980 -5850.98855535
entropy T*S EENTRO = 0.01627929
eigenvalues EBANDS = -567.63690211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28460337 eV
energy without entropy = -91.30088265 energy(sigma->0) = -91.29002980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2357953E-04 (-0.3535215E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0570929 magnetization
Broyden mixing:
rms(total) = 0.29856E-03 rms(broyden)= 0.29851E-03
rms(prec ) = 0.37316E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0372
7.8571 4.5881 2.7313 2.4362 1.9718 1.5924 1.0317 1.0317 1.1390 1.1390
1.1037 1.1037 0.9143 0.9593 0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3064.18325617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87283187
PAW double counting = 5912.64053975 -5851.18211927
entropy T*S EENTRO = 0.01626662
eigenvalues EBANDS = -567.63576373
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28462695 eV
energy without entropy = -91.30089357 energy(sigma->0) = -91.29004915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1232087E-04 (-0.1935432E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0571055 magnetization
Broyden mixing:
rms(total) = 0.11971E-03 rms(broyden)= 0.11958E-03
rms(prec ) = 0.14942E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0484
7.9443 4.8220 2.7897 2.5313 2.2948 1.7155 1.0299 1.0299 1.1654 1.1654
1.3056 1.1060 0.9493 0.9493 0.9877 0.9877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3064.18940450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87325905
PAW double counting = 5912.81062254 -5851.35229392
entropy T*S EENTRO = 0.01625956
eigenvalues EBANDS = -567.62995598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28463927 eV
energy without entropy = -91.30089883 energy(sigma->0) = -91.29005912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4936144E-05 (-0.7607247E-07)
number of electron 49.9999975 magnetization
augmentation part 2.0571055 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1097.55172279
-Hartree energ DENC = -3064.18922870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87323914
PAW double counting = 5912.73454328 -5851.27625135
entropy T*S EENTRO = 0.01625705
eigenvalues EBANDS = -567.63007761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.28464420 eV
energy without entropy = -91.30090126 energy(sigma->0) = -91.29006322
--------------------------------------------------------------------------------------------------------
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 -79.7384 2 -79.7416 3 -79.6900 4 -79.7619 5 -93.0938
6 -93.1686 7 -93.1699 8 -93.1511 9 -39.6593 10 -39.6175
11 -39.6884 12 -39.6999 13 -39.7148 14 -39.7005 15 -40.5776
16 -39.7290 17 -39.6938 18 -40.5590
E-fermi : -5.7252 XC(G=0): -2.5779 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
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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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.690 -16.775 -0.030 -0.021 0.001 0.038 0.027 -0.001
-16.775 20.584 0.038 0.027 -0.001 -0.048 -0.034 0.001
-0.030 0.038 -10.252 0.013 -0.040 12.665 -0.017 0.053
-0.021 0.027 0.013 -10.258 0.061 -0.017 12.673 -0.082
0.001 -0.001 -0.040 0.061 -10.363 0.053 -0.082 12.813
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0.027 -0.034 -0.017 12.673 -0.082 0.023 -15.576 0.110
-0.001 0.001 0.053 -0.082 12.813 -0.071 0.110 -15.763
total augmentation occupancy for first ion, spin component: 1
3.019 0.578 0.105 0.072 -0.006 0.042 0.029 -0.002
0.578 0.140 0.098 0.068 -0.002 0.019 0.013 -0.001
0.105 0.098 2.253 -0.029 0.077 0.271 -0.018 0.054
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-0.006 -0.002 0.077 -0.122 2.485 0.054 -0.084 0.425
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-0.002 -0.001 0.054 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 322.77478 1172.38425 -397.60940 -80.10711 -148.98999 -679.27434
Hartree 977.70935 1638.87055 447.60614 -58.07939 -94.35625 -441.84874
E(xc) -204.53099 -204.08895 -204.93218 0.02602 -0.18161 -0.60509
Local -1875.58495 -3371.36017 -641.00979 138.81903 235.60110 1097.84536
n-local 14.77803 14.76219 15.80292 -0.60715 0.58662 1.04927
augment 7.44178 6.96118 7.91765 0.06927 0.18511 0.69565
Kinetic 747.17332 732.96688 761.90693 -0.09322 7.35058 21.71346
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7056265 -1.9710088 -2.7846672 0.0274513 0.1955645 -0.4244266
in kB -4.3348934 -3.1579057 -4.4615306 0.0439819 0.3133291 -0.6800067
external PRESSURE = -3.9847765 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
-----------------------------------------------------------------------------------------------
-.394E+02 0.176E+03 0.579E+02 0.397E+02 -.188E+03 -.666E+02 -.141E+00 0.123E+02 0.873E+01 0.484E-04 -.633E-04 0.649E-06
-.183E+03 -.649E+02 0.965E+02 0.198E+03 0.707E+02 -.103E+03 -.149E+02 -.567E+01 0.614E+01 -.146E-03 -.355E-04 -.351E-04
0.961E+02 0.504E+02 -.204E+03 -.969E+02 -.556E+02 0.226E+03 0.707E+00 0.540E+01 -.226E+02 -.102E-03 -.219E-04 0.960E-04
0.130E+03 -.126E+03 0.824E+02 -.147E+03 0.127E+03 -.975E+02 0.167E+02 -.155E+01 0.152E+02 0.229E-03 0.156E-03 0.980E-04
0.103E+03 0.146E+03 -.214E+02 -.105E+03 -.149E+03 0.216E+02 0.248E+01 0.266E+01 -.143E+00 0.561E-04 -.777E-05 0.322E-04
-.164E+03 0.887E+02 0.375E+02 0.167E+03 -.902E+02 -.380E+02 -.334E+01 0.135E+01 0.581E+00 -.131E-03 0.650E-05 0.547E-05
0.103E+03 -.106E+03 -.123E+03 -.103E+03 0.108E+03 0.126E+03 0.792E+00 -.222E+01 -.206E+01 0.212E-04 0.305E-04 0.129E-03
-.558E+02 -.159E+03 0.827E+02 0.560E+02 0.162E+03 -.833E+02 -.166E+00 -.313E+01 0.469E+00 -.156E-04 0.159E-04 0.150E-04
0.666E+01 0.398E+02 -.332E+02 -.646E+01 -.423E+02 0.354E+02 -.127E+00 0.253E+01 -.205E+01 -.999E-05 -.131E-04 0.759E-06
0.438E+02 0.197E+02 0.275E+02 -.462E+02 -.200E+02 -.297E+02 0.239E+01 0.335E+00 0.205E+01 0.295E-04 0.161E-05 0.371E-04
-.269E+02 0.259E+02 0.419E+02 0.279E+02 -.273E+02 -.447E+02 -.907E+00 0.142E+01 0.276E+01 -.152E-04 -.691E-06 -.390E-05
-.439E+02 0.125E+02 -.283E+02 0.461E+02 -.128E+02 0.306E+02 -.217E+01 0.249E+00 -.231E+01 -.266E-04 0.810E-05 -.413E-05
0.492E+02 -.193E+02 -.113E+02 -.522E+02 0.200E+02 0.113E+02 0.306E+01 -.840E+00 0.424E-01 0.419E-04 -.920E-05 0.473E-04
-.107E+02 -.287E+02 -.463E+02 0.123E+02 0.302E+02 0.486E+02 -.159E+01 -.143E+01 -.234E+01 -.254E-04 0.724E-05 0.380E-05
-.932E+00 -.777E+01 0.150E+02 0.300E+01 0.114E+02 -.179E+02 -.204E+01 -.371E+01 0.279E+01 0.102E-04 -.367E-04 0.386E-04
0.267E+01 -.254E+02 0.491E+02 -.324E+01 0.264E+02 -.521E+02 0.583E+00 -.941E+00 0.302E+01 0.126E-04 0.129E-04 0.964E-05
-.280E+02 -.413E+02 -.163E+02 0.295E+02 0.435E+02 0.181E+02 -.136E+01 -.224E+01 -.181E+01 -.567E-04 -.518E-05 -.205E-04
0.170E+02 0.106E+02 -.121E+02 -.191E+02 -.144E+02 0.149E+02 0.204E+01 0.372E+01 -.280E+01 0.493E-04 0.320E-04 -.325E-05
-----------------------------------------------------------------------------------------------
-.212E+01 -.826E+01 -.563E+01 -.249E-13 0.160E-13 -.497E-13 0.208E+01 0.825E+01 0.566E+01 -.301E-04 0.772E-04 0.447E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.75476 2.24309 4.98059 0.213671 0.045418 -0.009807
5.94538 4.58078 4.27348 -0.073610 0.145620 -0.005925
3.10564 3.49243 6.73525 -0.048811 0.151891 -0.089505
3.51653 5.53487 4.99737 -0.168307 -0.094215 0.164534
3.35839 2.13982 5.82910 -0.150661 0.026406 0.075900
6.16084 2.98026 4.54293 -0.177184 -0.137664 0.017140
2.91396 5.10832 6.47397 -0.091127 0.050901 0.088160
4.96597 5.89888 4.31684 0.115727 0.003197 -0.082284
3.42312 0.99459 6.76328 0.067268 0.019386 0.086986
2.23799 1.98338 4.86278 0.009166 -0.027867 -0.064268
6.58693 2.33303 3.28112 0.098608 -0.017876 -0.062251
7.17185 2.85396 5.62558 0.005392 -0.079672 0.030109
1.47358 5.49386 6.45986 0.068819 -0.115708 0.032330
3.66287 5.79073 7.56583 -0.005626 0.065879 -0.036190
3.40618 9.28180 5.05646 0.030529 -0.033899 -0.085060
4.70134 6.33782 2.92400 0.022885 0.044307 -0.004516
5.60892 6.94477 5.15446 0.117941 0.037134 -0.052933
3.10662 8.73280 5.46769 -0.034679 -0.083239 -0.002422
-----------------------------------------------------------------------------------
total drift: -0.042108 -0.006454 0.028492
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2846442041 eV
energy without entropy= -91.3009012588 energy(sigma->0) = -91.29006322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.980 0.004 4.217
2 1.235 2.980 0.005 4.219
3 1.240 2.965 0.006 4.210
4 1.240 2.967 0.006 4.212
5 0.674 0.960 0.309 1.943
6 0.672 0.955 0.309 1.936
7 0.674 0.956 0.300 1.930
8 0.674 0.960 0.307 1.942
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.73 1.25 26.15
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.243
User time (sec): 159.447
System time (sec): 0.796
Elapsed time (sec): 160.408
Maximum memory used (kb): 884788.
Average memory used (kb): N/A
Minor page faults: 148282
Major page faults: 0
Voluntary context switches: 4599