iterations/neb0_image09_iter145_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 03:14:53
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 0.472 0.216 0.495- 6 1.64 5 1.64
2 0.566 0.453 0.400- 8 1.64 6 1.64
3 0.326 0.351 0.678- 5 1.65 7 1.65
4 0.373 0.580 0.542- 7 1.64 8 1.65
5 0.334 0.216 0.584- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.299 0.513 0.672- 14 1.49 13 1.49 4 1.64 3 1.65
8 0.509 0.598 0.452- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.337 0.098 0.673- 5 1.49
10 0.218 0.212 0.490- 5 1.49
11 0.659 0.230 0.326- 6 1.48
12 0.703 0.305 0.556- 6 1.49
13 0.153 0.541 0.657- 7 1.49
14 0.354 0.571 0.797- 7 1.49
15 0.321 0.895 0.420- 18 0.77
16 0.473 0.678 0.332- 8 1.48
17 0.613 0.664 0.535- 8 1.49
18 0.295 0.854 0.479- 15 0.77
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)
0.472162660 0.216127580 0.494557040
0.565739620 0.452897570 0.400073360
0.325573540 0.350756950 0.677879720
0.372613330 0.580284380 0.542295440
0.334268890 0.215910670 0.583740320
0.604371360 0.299282000 0.444379930
0.298519010 0.513266640 0.672024620
0.509015800 0.598164180 0.451787880
0.337140300 0.097558750 0.673436320
0.217879270 0.212129790 0.490428790
0.659373420 0.229558690 0.325752860
0.703055320 0.304659640 0.555609160
0.153070650 0.540529650 0.656658220
0.354257570 0.570976640 0.797204470
0.321264650 0.894760600 0.419648590
0.473263310 0.677663760 0.331951240
0.613041330 0.664448190 0.534905220
0.295476120 0.853542250 0.478724660
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)
0.47216266 0.21612758 0.49455704
0.56573962 0.45289757 0.40007336
0.32557354 0.35075695 0.67787972
0.37261333 0.58028438 0.54229544
0.33426889 0.21591067 0.58374032
0.60437136 0.29928200 0.44437993
0.29851901 0.51326664 0.67202462
0.50901580 0.59816418 0.45178788
0.33714030 0.09755875 0.67343632
0.21787927 0.21212979 0.49042879
0.65937342 0.22955869 0.32575286
0.70305532 0.30465964 0.55560916
0.15307065 0.54052965 0.65665822
0.35425757 0.57097664 0.79720447
0.32126465 0.89476060 0.41964859
0.47326331 0.67766376 0.33195124
0.61304133 0.66444819 0.53490522
0.29547612 0.85354225 0.47872466
position of ions in cartesian coordinates (Angst):
4.72162660 2.16127580 4.94557040
5.65739620 4.52897570 4.00073360
3.25573540 3.50756950 6.77879720
3.72613330 5.80284380 5.42295440
3.34268890 2.15910670 5.83740320
6.04371360 2.99282000 4.44379930
2.98519010 5.13266640 6.72024620
5.09015800 5.98164180 4.51787880
3.37140300 0.97558750 6.73436320
2.17879270 2.12129790 4.90428790
6.59373420 2.29558690 3.25752860
7.03055320 3.04659640 5.55609160
1.53070650 5.40529650 6.56658220
3.54257570 5.70976640 7.97204470
3.21264650 8.94760600 4.19648590
4.73263310 6.77663760 3.31951240
6.13041330 6.64448190 5.34905220
2.95476120 8.53542250 4.78724660
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1339
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3743819E+03 (-0.1428071E+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 = 1072.17115448
-Hartree energ DENC = -2863.64793884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07016172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01970396
eigenvalues EBANDS = -266.95602830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.38187100 eV
energy without entropy = 374.36216704 energy(sigma->0) = 374.37530302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719962E+03 (-0.3597922E+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 = 1072.17115448
-Hartree energ DENC = -2863.64793884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07016172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00373055
eigenvalues EBANDS = -638.93624366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.38568223 eV
energy without entropy = 2.38195168 energy(sigma->0) = 2.38443871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9907941E+02 (-0.9874266E+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 = 1072.17115448
-Hartree energ DENC = -2863.64793884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07016172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01458895
eigenvalues EBANDS = -738.02651454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69373025 eV
energy without entropy = -96.70831920 energy(sigma->0) = -96.69859323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4527210E+01 (-0.4517254E+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 = 1072.17115448
-Hartree energ DENC = -2863.64793884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07016172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01857352
eigenvalues EBANDS = -742.55770947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22094061 eV
energy without entropy = -101.23951413 energy(sigma->0) = -101.22713178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8957276E-01 (-0.8953295E-01)
number of electron 49.9999942 magnetization
augmentation part 2.6984970 magnetization
Broyden mixing:
rms(total) = 0.22685E+01 rms(broyden)= 0.22676E+01
rms(prec ) = 0.27711E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -2863.64793884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07016172
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01823004
eigenvalues EBANDS = -742.64693874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31051336 eV
energy without entropy = -101.32874340 energy(sigma->0) = -101.31659004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8646279E+01 (-0.3088138E+01)
number of electron 49.9999949 magnetization
augmentation part 2.1301459 magnetization
Broyden mixing:
rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01
rms(prec ) = 0.13215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
1.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -2965.53454575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89894891
PAW double counting = 3158.04347657 -3096.43470178
entropy T*S EENTRO = 0.01736693
eigenvalues EBANDS = -637.46108487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66423432 eV
energy without entropy = -92.68160125 energy(sigma->0) = -92.67002329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8621621E+00 (-0.1710006E+00)
number of electron 49.9999950 magnetization
augmentation part 2.0442280 magnetization
Broyden mixing:
rms(total) = 0.47966E+00 rms(broyden)= 0.47959E+00
rms(prec ) = 0.58336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
1.1144 1.4404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -2991.88185086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.07416836
PAW double counting = 4876.54174821 -4815.05842690
entropy T*S EENTRO = 0.01538336
eigenvalues EBANDS = -612.29940007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80207224 eV
energy without entropy = -91.81745559 energy(sigma->0) = -91.80720002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3754944E+00 (-0.5461235E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0633786 magnetization
Broyden mixing:
rms(total) = 0.16236E+00 rms(broyden)= 0.16235E+00
rms(prec ) = 0.22138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1942 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3007.49597564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37626112
PAW double counting = 5650.07543512 -5588.60323442
entropy T*S EENTRO = 0.01416654
eigenvalues EBANDS = -597.59953623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42657783 eV
energy without entropy = -91.44074437 energy(sigma->0) = -91.43130001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8143849E-01 (-0.1306969E-01)
number of electron 49.9999951 magnetization
augmentation part 2.0654172 magnetization
Broyden mixing:
rms(total) = 0.42196E-01 rms(broyden)= 0.42175E-01
rms(prec ) = 0.85301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
2.4338 1.0966 1.0966 1.6712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3023.23527767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37744977
PAW double counting = 5951.90825246 -5890.48935283
entropy T*S EENTRO = 0.01411726
eigenvalues EBANDS = -582.72663400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34513934 eV
energy without entropy = -91.35925660 energy(sigma->0) = -91.34984509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8487388E-02 (-0.4379699E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0549790 magnetization
Broyden mixing:
rms(total) = 0.29844E-01 rms(broyden)= 0.29832E-01
rms(prec ) = 0.53048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6413
2.4708 2.4708 0.9489 1.1580 1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3032.98265053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76031520
PAW double counting = 5966.31362125 -5904.90927776
entropy T*S EENTRO = 0.01444372
eigenvalues EBANDS = -573.33940950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33665195 eV
energy without entropy = -91.35109567 energy(sigma->0) = -91.34146653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4280134E-02 (-0.1144619E-02)
number of electron 49.9999951 magnetization
augmentation part 2.0617201 magnetization
Broyden mixing:
rms(total) = 0.13182E-01 rms(broyden)= 0.13175E-01
rms(prec ) = 0.29390E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6560
2.8031 1.9220 1.9220 0.9569 1.1659 1.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3034.33642379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67721307
PAW double counting = 5888.75550461 -5827.30566204
entropy T*S EENTRO = 0.01440193
eigenvalues EBANDS = -571.95227154
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34093209 eV
energy without entropy = -91.35533401 energy(sigma->0) = -91.34573273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3130872E-02 (-0.2858537E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0620113 magnetization
Broyden mixing:
rms(total) = 0.10267E-01 rms(broyden)= 0.10266E-01
rms(prec ) = 0.18722E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7760
3.6092 2.5746 1.9534 0.9988 1.0144 1.1410 1.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3037.40375968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77674375
PAW double counting = 5903.94181142 -5842.48885589
entropy T*S EENTRO = 0.01435198
eigenvalues EBANDS = -568.99066023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34406296 eV
energy without entropy = -91.35841494 energy(sigma->0) = -91.34884695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3659513E-02 (-0.1018394E-03)
number of electron 49.9999951 magnetization
augmentation part 2.0606502 magnetization
Broyden mixing:
rms(total) = 0.48805E-02 rms(broyden)= 0.48792E-02
rms(prec ) = 0.93452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8531
4.2954 2.5355 2.1694 1.4581 0.9442 1.0766 1.1729 1.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3038.84491889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78062655
PAW double counting = 5899.71674133 -5838.26240864
entropy T*S EENTRO = 0.01438659
eigenvalues EBANDS = -567.55845508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34772247 eV
energy without entropy = -91.36210906 energy(sigma->0) = -91.35251800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3476513E-02 (-0.8747601E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0593784 magnetization
Broyden mixing:
rms(total) = 0.39550E-02 rms(broyden)= 0.39519E-02
rms(prec ) = 0.61481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8750
5.2818 2.6281 2.3240 1.4023 0.9092 1.0843 1.0843 1.0808 1.0808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3039.64042814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79633212
PAW double counting = 5909.79591799 -5848.34495018
entropy T*S EENTRO = 0.01444138
eigenvalues EBANDS = -566.77881783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35119899 eV
energy without entropy = -91.36564037 energy(sigma->0) = -91.35601278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1192450E-02 (-0.1479656E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0590553 magnetization
Broyden mixing:
rms(total) = 0.36276E-02 rms(broyden)= 0.36272E-02
rms(prec ) = 0.50825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9166
5.9530 2.7572 2.3811 1.7722 1.1345 1.1345 1.0746 1.0746 0.9422 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3039.79397231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79950432
PAW double counting = 5910.93135718 -5849.48105063
entropy T*S EENTRO = 0.01441217
eigenvalues EBANDS = -566.62894785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35239144 eV
energy without entropy = -91.36680361 energy(sigma->0) = -91.35719550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 641
total energy-change (2. order) :-0.1315650E-02 (-0.2790986E-04)
number of electron 49.9999951 magnetization
augmentation part 2.0600704 magnetization
Broyden mixing:
rms(total) = 0.14519E-02 rms(broyden)= 0.14495E-02
rms(prec ) = 0.23130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9820
6.8399 3.1358 2.5161 2.0103 1.1579 1.1579 1.1700 0.9564 0.9564 0.9505
0.9505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3039.67067013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78711879
PAW double counting = 5904.92292953 -5843.47015646
entropy T*S EENTRO = 0.01438841
eigenvalues EBANDS = -566.74362290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35370709 eV
energy without entropy = -91.36809550 energy(sigma->0) = -91.35850322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.4914890E-03 (-0.5912410E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0604662 magnetization
Broyden mixing:
rms(total) = 0.15231E-02 rms(broyden)= 0.15226E-02
rms(prec ) = 0.19778E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0252
7.0456 3.5058 2.5696 2.3375 1.5826 1.0753 1.0753 0.9262 1.0197 1.0197
1.0722 1.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3039.62523622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78338429
PAW double counting = 5903.96060862 -5842.50742116
entropy T*S EENTRO = 0.01439757
eigenvalues EBANDS = -566.78623735
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35419858 eV
energy without entropy = -91.36859615 energy(sigma->0) = -91.35899777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3102632E-03 (-0.6789866E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0601205 magnetization
Broyden mixing:
rms(total) = 0.91392E-03 rms(broyden)= 0.91302E-03
rms(prec ) = 0.11835E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0424
7.3717 4.1673 2.6469 2.4344 1.7841 0.9806 0.9806 1.1401 1.1401 1.0345
1.0345 0.9182 0.9182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3039.61998604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78340309
PAW double counting = 5905.21718819 -5843.76464153
entropy T*S EENTRO = 0.01441110
eigenvalues EBANDS = -566.79118931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35450884 eV
energy without entropy = -91.36891994 energy(sigma->0) = -91.35931254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.5576200E-04 (-0.7438348E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0600662 magnetization
Broyden mixing:
rms(total) = 0.49072E-03 rms(broyden)= 0.49064E-03
rms(prec ) = 0.64179E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0358
7.6600 4.3196 2.6679 2.4266 1.9019 1.0578 1.0578 1.1815 1.1815 0.9494
1.0106 1.0106 1.0381 1.0381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3039.61805461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78372779
PAW double counting = 5905.41097153 -5843.95851656
entropy T*S EENTRO = 0.01440388
eigenvalues EBANDS = -566.79340230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35456460 eV
energy without entropy = -91.36896848 energy(sigma->0) = -91.35936590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3565772E-04 (-0.1239552E-05)
number of electron 49.9999951 magnetization
augmentation part 2.0599841 magnetization
Broyden mixing:
rms(total) = 0.27839E-03 rms(broyden)= 0.27776E-03
rms(prec ) = 0.36887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0296
7.8438 4.5905 2.6633 2.5950 1.9432 1.7163 1.0255 1.0255 1.1301 1.1301
1.0156 1.0156 0.8944 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3039.62697400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78451568
PAW double counting = 5905.76596657 -5844.31370450
entropy T*S EENTRO = 0.01439980
eigenvalues EBANDS = -566.78510949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35460026 eV
energy without entropy = -91.36900006 energy(sigma->0) = -91.35940019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1757930E-04 (-0.3112919E-06)
number of electron 49.9999951 magnetization
augmentation part 2.0600082 magnetization
Broyden mixing:
rms(total) = 0.30876E-03 rms(broyden)= 0.30871E-03
rms(prec ) = 0.38903E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0198
7.9241 4.7944 2.7218 2.7218 2.2049 1.8322 1.0295 1.0295 1.1468 1.1468
0.9869 0.9869 1.0124 1.0124 0.9155 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3039.61958244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78408377
PAW double counting = 5905.66823664 -5844.21591811
entropy T*S EENTRO = 0.01439896
eigenvalues EBANDS = -566.79214234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35461784 eV
energy without entropy = -91.36901680 energy(sigma->0) = -91.35941749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 452
total energy-change (2. order) :-0.4952022E-05 (-0.9491606E-07)
number of electron 49.9999951 magnetization
augmentation part 2.0600082 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1072.17115448
-Hartree energ DENC = -3039.61760860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78394399
PAW double counting = 5905.68708057 -5844.23472299
entropy T*S EENTRO = 0.01440038
eigenvalues EBANDS = -566.79402181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35462279 eV
energy without entropy = -91.36902317 energy(sigma->0) = -91.35942292
--------------------------------------------------------------------------------------------------------
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 -79.6993 2 -79.7239 3 -79.7243 4 -79.7564 5 -93.1433
6 -93.1268 7 -93.1597 8 -93.1518 9 -39.6763 10 -39.6510
11 -39.6932 12 -39.6326 13 -39.6974 14 -39.6986 15 -40.3255
16 -39.6949 17 -39.6795 18 -40.3330
E-fermi : -5.7229 XC(G=0): -2.5985 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3297 2.00000
2 -23.8097 2.00000
3 -23.8010 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.764 20.571 0.051 0.024 -0.003 -0.064 -0.030 0.004
-0.040 0.051 -10.249 0.014 -0.037 12.660 -0.018 0.050
-0.019 0.024 0.014 -10.255 0.065 -0.018 12.668 -0.087
0.003 -0.003 -0.037 0.065 -10.347 0.050 -0.087 12.791
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0.023 -0.030 -0.018 12.668 -0.087 0.025 -15.569 0.117
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total augmentation occupancy for first ion, spin component: 1
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0.139 0.129 2.263 -0.030 0.074 0.278 -0.019 0.051
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-0.004 -0.002 0.051 -0.089 0.413 0.015 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 95.70673 1228.67887 -252.21657 -52.95515 -53.30987 -736.14234
Hartree 801.32025 1681.55461 556.74506 -42.74992 -33.67064 -475.17106
E(xc) -204.57588 -204.00286 -204.70716 0.00241 -0.11531 -0.66971
Local -1477.10519 -3469.96409 -890.79201 96.43834 82.76283 1185.52083
n-local 15.19650 14.60561 15.13365 -0.25439 0.32175 0.97799
augment 7.62915 6.95762 7.89216 0.02369 0.07004 0.79800
Kinetic 751.38120 731.76139 757.43221 -0.51050 4.05678 24.54246
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9141730 -2.8757947 -2.9796034 -0.0055186 0.1155860 -0.1438308
in kB -4.6690219 -4.6075332 -4.7738530 -0.0088418 0.1851892 -0.2304425
external PRESSURE = -4.6834694 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
-----------------------------------------------------------------------------------------------
-.353E+02 0.185E+03 0.577E+02 0.364E+02 -.201E+03 -.654E+02 -.110E+01 0.163E+02 0.762E+01 0.723E-04 0.443E-03 0.442E-03
-.123E+03 -.434E+02 0.168E+03 0.126E+03 0.448E+02 -.187E+03 -.357E+01 -.153E+01 0.191E+02 0.275E-03 0.275E-03 -.367E-03
0.767E+02 0.571E+02 -.192E+03 -.730E+02 -.624E+02 0.211E+03 -.374E+01 0.538E+01 -.196E+02 -.158E-03 0.633E-04 0.555E-03
0.898E+02 -.156E+03 0.169E+02 -.102E+03 0.166E+03 -.252E+02 0.122E+02 -.984E+01 0.816E+01 0.137E-03 0.475E-04 0.218E-03
0.114E+03 0.140E+03 -.198E+02 -.117E+03 -.142E+03 0.197E+02 0.246E+01 0.227E+01 0.820E-01 -.903E-03 0.323E-03 0.905E-03
-.166E+03 0.784E+02 0.411E+02 0.170E+03 -.797E+02 -.408E+02 -.343E+01 0.126E+01 -.254E+00 0.743E-03 0.926E-03 -.377E-03
0.109E+03 -.892E+02 -.131E+03 -.111E+03 0.911E+02 0.133E+03 0.158E+01 -.195E+01 -.195E+01 0.699E-04 -.401E-03 0.181E-03
-.764E+02 -.154E+03 0.578E+02 0.782E+02 0.157E+03 -.585E+02 -.187E+01 -.307E+01 0.646E+00 0.171E-03 -.288E-03 -.146E-03
0.871E+01 0.410E+02 -.309E+02 -.865E+01 -.435E+02 0.328E+02 -.678E-01 0.256E+01 -.193E+01 -.748E-04 -.131E-04 0.614E-04
0.455E+02 0.158E+02 0.261E+02 -.479E+02 -.159E+02 -.280E+02 0.245E+01 0.920E-01 0.197E+01 -.594E-04 0.909E-05 0.665E-04
-.297E+02 0.261E+02 0.392E+02 0.309E+02 -.276E+02 -.418E+02 -.120E+01 0.153E+01 0.259E+01 0.657E-04 0.247E-04 -.616E-04
-.458E+02 0.782E+01 -.283E+02 0.479E+02 -.771E+01 0.307E+02 -.210E+01 -.105E+00 -.236E+01 0.506E-04 0.570E-04 0.121E-04
0.511E+02 -.158E+02 -.826E+01 -.542E+02 0.163E+02 0.795E+01 0.311E+01 -.591E+00 0.340E+00 0.121E-04 -.368E-04 0.598E-04
-.563E+01 -.243E+02 -.486E+02 0.681E+01 0.255E+02 0.513E+02 -.120E+01 -.123E+01 -.269E+01 -.669E-05 -.178E-04 0.188E-04
0.272E+01 -.129E+02 0.252E+02 -.125E+01 0.153E+02 -.287E+02 -.163E+01 -.260E+01 0.376E+01 0.142E-04 -.327E-04 0.498E-04
0.254E+01 -.325E+02 0.425E+02 -.331E+01 0.342E+02 -.451E+02 0.792E+00 -.174E+01 0.262E+01 0.388E-04 0.674E-05 -.165E-04
-.395E+02 -.325E+02 -.190E+02 0.418E+02 0.340E+02 0.208E+02 -.221E+01 -.142E+01 -.177E+01 -.272E-04 -.172E-04 -.181E-04
0.188E+02 0.127E+01 -.955E+01 -.203E+02 -.364E+01 0.129E+02 0.165E+01 0.264E+01 -.374E+01 0.473E-04 0.283E-04 -.111E-05
-----------------------------------------------------------------------------------------------
-.212E+01 -.797E+01 -.126E+02 -.355E-13 -.959E-13 -.108E-12 0.209E+01 0.795E+01 0.126E+02 0.469E-03 0.140E-02 0.158E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72163 2.16128 4.94557 -0.040926 -0.005617 -0.021724
5.65740 4.52898 4.00073 -0.037467 -0.049384 0.006371
3.25574 3.50757 6.77880 -0.039337 0.069331 -0.004976
3.72613 5.80284 5.42295 0.127346 0.035132 -0.177948
3.34269 2.15911 5.83740 -0.013253 -0.045995 -0.007922
6.04371 2.99282 4.44380 0.034563 -0.020883 -0.003962
2.98519 5.13267 6.72025 -0.051745 -0.094285 0.096036
5.09016 5.98164 4.51788 -0.073515 0.022533 0.029231
3.37140 0.97559 6.73436 -0.005893 0.032203 0.012727
2.17879 2.12130 4.90429 0.033774 0.003235 0.024479
6.59373 2.29559 3.25753 -0.004778 0.002682 -0.046289
7.03055 3.04660 5.55609 0.038473 0.007858 0.044487
1.53071 5.40530 6.56658 0.002613 -0.027270 0.035263
3.54258 5.70977 7.97204 -0.017169 -0.001046 0.015350
3.21265 8.94761 4.19649 -0.160742 -0.215411 0.348797
4.73263 6.77664 3.31951 0.018698 -0.004424 -0.018892
6.13041 6.64448 5.34905 0.047987 0.028022 0.021138
2.95476 8.53542 4.78725 0.141370 0.263318 -0.352167
-----------------------------------------------------------------------------------
total drift: -0.027918 -0.016170 0.005066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3546227916 eV
energy without entropy= -91.3690231696 energy(sigma->0) = -91.35942292
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.977 0.005 4.217
2 1.236 2.973 0.005 4.214
3 1.237 2.968 0.005 4.211
4 1.235 2.977 0.005 4.217
5 0.672 0.955 0.305 1.932
6 0.672 0.958 0.308 1.938
7 0.673 0.958 0.307 1.938
8 0.673 0.956 0.305 1.934
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.154 0.001 0.000 0.156
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 159.540
User time (sec): 158.272
System time (sec): 1.268
Elapsed time (sec): 159.834
Maximum memory used (kb): 894468.
Average memory used (kb): N/A
Minor page faults: 145013
Major page faults: 0
Voluntary context switches: 4430