iterations/neb0_image09_iter129_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 02:29:52
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 0.215 0.494- 5 1.64 6 1.64
2 0.563 0.452 0.400- 6 1.64 8 1.65
3 0.326 0.352 0.677- 7 1.64 5 1.65
4 0.371 0.582 0.540- 8 1.64 7 1.65
5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.604 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.298 0.514 0.671- 13 1.49 14 1.49 3 1.64 4 1.65
8 0.508 0.599 0.452- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.338 0.100 0.677- 5 1.48
10 0.218 0.211 0.493- 5 1.49
11 0.659 0.230 0.325- 6 1.48
12 0.703 0.307 0.556- 6 1.49
13 0.152 0.539 0.657- 7 1.49
14 0.352 0.573 0.796- 7 1.49
15 0.322 0.886 0.416- 18 0.75
16 0.476 0.677 0.330- 8 1.48
17 0.613 0.665 0.536- 8 1.49
18 0.302 0.853 0.481- 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)
0.471784560 0.214797360 0.494053350
0.562787740 0.452146200 0.400353820
0.326467380 0.352496730 0.677040410
0.371061260 0.581788970 0.540290660
0.334921640 0.216149010 0.584663410
0.603811660 0.299266940 0.444443420
0.297560680 0.514221430 0.671120900
0.508396560 0.598725250 0.451701530
0.338392420 0.100129260 0.676968700
0.217712850 0.210973320 0.492921550
0.658931040 0.230460200 0.324963340
0.702658170 0.307284800 0.556002830
0.151615140 0.538978040 0.657196840
0.352034790 0.573479700 0.796210580
0.322317890 0.886425970 0.416430330
0.475525060 0.677336470 0.330288400
0.612548550 0.665078350 0.535718170
0.301558730 0.852779970 0.480689720
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)
0.47178456 0.21479736 0.49405335
0.56278774 0.45214620 0.40035382
0.32646738 0.35249673 0.67704041
0.37106126 0.58178897 0.54029066
0.33492164 0.21614901 0.58466341
0.60381166 0.29926694 0.44444342
0.29756068 0.51422143 0.67112090
0.50839656 0.59872525 0.45170153
0.33839242 0.10012926 0.67696870
0.21771285 0.21097332 0.49292155
0.65893104 0.23046020 0.32496334
0.70265817 0.30728480 0.55600283
0.15161514 0.53897804 0.65719684
0.35203479 0.57347970 0.79621058
0.32231789 0.88642597 0.41643033
0.47552506 0.67733647 0.33028840
0.61254855 0.66507835 0.53571817
0.30155873 0.85277997 0.48068972
position of ions in cartesian coordinates (Angst):
4.71784560 2.14797360 4.94053350
5.62787740 4.52146200 4.00353820
3.26467380 3.52496730 6.77040410
3.71061260 5.81788970 5.40290660
3.34921640 2.16149010 5.84663410
6.03811660 2.99266940 4.44443420
2.97560680 5.14221430 6.71120900
5.08396560 5.98725250 4.51701530
3.38392420 1.00129260 6.76968700
2.17712850 2.10973320 4.92921550
6.58931040 2.30460200 3.24963340
7.02658170 3.07284800 5.56002830
1.51615140 5.38978040 6.57196840
3.52034790 5.73479700 7.96210580
3.22317890 8.86425970 4.16430330
4.75525060 6.77336470 3.30288400
6.12548550 6.65078350 5.35718170
3.01558730 8.52779970 4.80689720
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4064 (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) : 0.3743587E+03 (-0.1427999E+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 = 1074.04563955
-Hartree energ DENC = -2865.70337015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06504150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01932917
eigenvalues EBANDS = -266.79273921
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.35871885 eV
energy without entropy = 374.33938969 energy(sigma->0) = 374.35227580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3719133E+03 (-0.3596109E+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 = 1074.04563955
-Hartree energ DENC = -2865.70337015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06504150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00357595
eigenvalues EBANDS = -638.69024699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.44545785 eV
energy without entropy = 2.44188190 energy(sigma->0) = 2.44426587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9913552E+02 (-0.9879951E+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 = 1074.04563955
-Hartree energ DENC = -2865.70337015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06504150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438390
eigenvalues EBANDS = -737.83657270
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69005991 eV
energy without entropy = -96.70444381 energy(sigma->0) = -96.69485455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4537440E+01 (-0.4527856E+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 = 1074.04563955
-Hartree energ DENC = -2865.70337015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06504150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01854187
eigenvalues EBANDS = -742.37817092
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22750016 eV
energy without entropy = -101.24604203 energy(sigma->0) = -101.23368078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8958254E-01 (-0.8954320E-01)
number of electron 50.0000042 magnetization
augmentation part 2.6984892 magnetization
Broyden mixing:
rms(total) = 0.22669E+01 rms(broyden)= 0.22660E+01
rms(prec ) = 0.27701E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -2865.70337015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06504150
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01821111
eigenvalues EBANDS = -742.46742271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.31708270 eV
energy without entropy = -101.33529381 energy(sigma->0) = -101.32315307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8648647E+01 (-0.3087564E+01)
number of electron 50.0000034 magnetization
augmentation part 2.1299339 magnetization
Broyden mixing:
rms(total) = 0.11895E+01 rms(broyden)= 0.11891E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1882
1.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -2967.60862346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89338391
PAW double counting = 3153.58504895 -3091.97359628
entropy T*S EENTRO = 0.01719151
eigenvalues EBANDS = -637.26263086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66843548 eV
energy without entropy = -92.68562699 energy(sigma->0) = -92.67416598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8637866E+00 (-0.1709934E+00)
number of electron 50.0000034 magnetization
augmentation part 2.0439819 magnetization
Broyden mixing:
rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00
rms(prec ) = 0.58345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
1.1132 1.4384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -2993.91356021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.06572692
PAW double counting = 4865.82343577 -4804.33544254
entropy T*S EENTRO = 0.01526597
eigenvalues EBANDS = -612.14086554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.80464888 eV
energy without entropy = -91.81991485 energy(sigma->0) = -91.80973753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3760676E+00 (-0.5432703E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0628475 magnetization
Broyden mixing:
rms(total) = 0.16302E+00 rms(broyden)= 0.16301E+00
rms(prec ) = 0.22227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
2.1944 1.1113 1.1113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3009.55575770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.36703698
PAW double counting = 5633.79959182 -5572.32220996
entropy T*S EENTRO = 0.01409614
eigenvalues EBANDS = -597.41212928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.42858125 eV
energy without entropy = -91.44267739 energy(sigma->0) = -91.43327996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8211981E-01 (-0.1307591E-01)
number of electron 50.0000034 magnetization
augmentation part 2.0651205 magnetization
Broyden mixing:
rms(total) = 0.42344E-01 rms(broyden)= 0.42323E-01
rms(prec ) = 0.85691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5801
2.4411 1.0968 1.0968 1.6855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3025.34471787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36992640
PAW double counting = 5934.56619907 -5873.14133455
entropy T*S EENTRO = 0.01406289
eigenvalues EBANDS = -582.49138813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34646144 eV
energy without entropy = -91.36052433 energy(sigma->0) = -91.35114907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8743642E-02 (-0.4555710E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0544120 magnetization
Broyden mixing:
rms(total) = 0.30348E-01 rms(broyden)= 0.30336E-01
rms(prec ) = 0.53399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
2.4865 2.4865 0.9517 1.1629 1.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3035.30095305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76013025
PAW double counting = 5947.60942655 -5886.19983808
entropy T*S EENTRO = 0.01437587
eigenvalues EBANDS = -572.90165008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33771780 eV
energy without entropy = -91.35209367 energy(sigma->0) = -91.34250975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4431295E-02 (-0.1296808E-02)
number of electron 50.0000034 magnetization
augmentation part 2.0617947 magnetization
Broyden mixing:
rms(total) = 0.14298E-01 rms(broyden)= 0.14290E-01
rms(prec ) = 0.29905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
2.8136 1.9533 1.9533 0.9517 1.1608 1.1608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3036.50106330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66405461
PAW double counting = 5865.73145605 -5804.27418187
entropy T*S EENTRO = 0.01431876
eigenvalues EBANDS = -571.65752409
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34214909 eV
energy without entropy = -91.35646785 energy(sigma->0) = -91.34692201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.2950742E-02 (-0.2940226E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0620256 magnetization
Broyden mixing:
rms(total) = 0.11000E-01 rms(broyden)= 0.10999E-01
rms(prec ) = 0.19237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
3.6326 2.5507 2.0108 0.9735 1.0196 1.1488 1.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3039.56985627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76662286
PAW double counting = 5883.88104665 -5822.42142879
entropy T*S EENTRO = 0.01428239
eigenvalues EBANDS = -568.69655743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34509983 eV
energy without entropy = -91.35938222 energy(sigma->0) = -91.34986063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.3790588E-02 (-0.1465582E-03)
number of electron 50.0000034 magnetization
augmentation part 2.0596283 magnetization
Broyden mixing:
rms(total) = 0.43946E-02 rms(broyden)= 0.43914E-02
rms(prec ) = 0.88342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8599
4.3562 2.5449 2.1729 1.4818 0.9505 1.0483 1.1623 1.1623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.17167222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78090950
PAW double counting = 5884.21892894 -5822.76013473
entropy T*S EENTRO = 0.01432242
eigenvalues EBANDS = -567.11203508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34889042 eV
energy without entropy = -91.36321284 energy(sigma->0) = -91.35366456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3410650E-02 (-0.6430190E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0592490 magnetization
Broyden mixing:
rms(total) = 0.33959E-02 rms(broyden)= 0.33936E-02
rms(prec ) = 0.55372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9039
5.4289 2.6557 2.3289 1.5097 0.9165 1.0743 1.0743 1.0736 1.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.77500461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78672014
PAW double counting = 5890.34518399 -5828.88736466
entropy T*S EENTRO = 0.01435917
eigenvalues EBANDS = -566.51698585
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35230107 eV
energy without entropy = -91.36666024 energy(sigma->0) = -91.35708746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1280310E-02 (-0.1307115E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0588194 magnetization
Broyden mixing:
rms(total) = 0.33416E-02 rms(broyden)= 0.33412E-02
rms(prec ) = 0.47516E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9811
6.1606 2.7768 2.3257 1.9684 1.2113 1.2113 0.9531 0.9531 1.1252 1.1252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.97678420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79190506
PAW double counting = 5891.96802757 -5830.51168358
entropy T*S EENTRO = 0.01434181
eigenvalues EBANDS = -566.32017878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35358138 eV
energy without entropy = -91.36792319 energy(sigma->0) = -91.35836198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.1415499E-02 (-0.3591469E-04)
number of electron 50.0000034 magnetization
augmentation part 2.0599488 magnetization
Broyden mixing:
rms(total) = 0.19697E-02 rms(broyden)= 0.19670E-02
rms(prec ) = 0.27497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0177
6.8892 3.2399 2.5438 1.9523 1.1589 1.1589 1.2532 0.9552 0.9552 1.0439
1.0439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.82020673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77746773
PAW double counting = 5885.03879525 -5823.57981077
entropy T*S EENTRO = 0.01431299
eigenvalues EBANDS = -566.46634610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35499688 eV
energy without entropy = -91.36930987 energy(sigma->0) = -91.35976788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3141920E-03 (-0.5739997E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0598996 magnetization
Broyden mixing:
rms(total) = 0.11816E-02 rms(broyden)= 0.11813E-02
rms(prec ) = 0.15782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
7.0262 3.3640 2.5721 2.1705 1.5312 1.0734 1.0734 1.1298 1.1298 0.9240
0.9240 0.8927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.83998076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77823811
PAW double counting = 5886.40073082 -5824.94234709
entropy T*S EENTRO = 0.01433053
eigenvalues EBANDS = -566.44707344
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35531107 eV
energy without entropy = -91.36964160 energy(sigma->0) = -91.36008792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 562
total energy-change (2. order) :-0.2459215E-03 (-0.4580338E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0598963 magnetization
Broyden mixing:
rms(total) = 0.11081E-02 rms(broyden)= 0.11076E-02
rms(prec ) = 0.13825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0270
7.2584 4.0720 2.5475 2.4881 1.8056 1.1588 1.1588 1.0810 1.0810 0.9157
0.9157 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.79293097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77581863
PAW double counting = 5885.44114803 -5823.98242593
entropy T*S EENTRO = 0.01433569
eigenvalues EBANDS = -566.49229320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35555700 eV
energy without entropy = -91.36989269 energy(sigma->0) = -91.36033556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.9006231E-04 (-0.1030007E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0597247 magnetization
Broyden mixing:
rms(total) = 0.55291E-03 rms(broyden)= 0.55276E-03
rms(prec ) = 0.71807E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0303
7.5912 4.3232 2.7483 2.3868 1.8987 1.0278 1.0278 1.1653 1.1653 1.0896
1.0896 0.9462 0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.80408366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77694930
PAW double counting = 5886.46740988 -5825.00916723
entropy T*S EENTRO = 0.01433483
eigenvalues EBANDS = -566.48188093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35564706 eV
energy without entropy = -91.36998189 energy(sigma->0) = -91.36042534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3273959E-04 (-0.1081057E-05)
number of electron 50.0000034 magnetization
augmentation part 2.0595924 magnetization
Broyden mixing:
rms(total) = 0.22397E-03 rms(broyden)= 0.22328E-03
rms(prec ) = 0.31117E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0322
7.7920 4.5783 2.6833 2.6833 1.7545 1.7545 0.9952 0.9952 1.1631 1.1631
1.1116 1.1116 0.9151 0.9151 0.8662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.81478759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77780905
PAW double counting = 5886.74786305 -5825.28975067
entropy T*S EENTRO = 0.01432908
eigenvalues EBANDS = -566.47193346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35567980 eV
energy without entropy = -91.37000888 energy(sigma->0) = -91.36045616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.1935733E-04 (-0.4364908E-06)
number of electron 50.0000034 magnetization
augmentation part 2.0596179 magnetization
Broyden mixing:
rms(total) = 0.30948E-03 rms(broyden)= 0.30942E-03
rms(prec ) = 0.38887E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9999
7.8810 4.7482 2.7182 2.7182 1.9498 1.7704 1.0018 1.0018 1.1845 1.1845
1.1084 1.1084 0.9282 0.9282 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.80571738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77729687
PAW double counting = 5886.65293716 -5825.19472977
entropy T*S EENTRO = 0.01432845
eigenvalues EBANDS = -566.48060523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35569915 eV
energy without entropy = -91.37002760 energy(sigma->0) = -91.36047530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3823358E-05 (-0.7026343E-07)
number of electron 50.0000034 magnetization
augmentation part 2.0596179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.04563955
-Hartree energ DENC = -3041.80682168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77736760
PAW double counting = 5886.69825787 -5825.24004920
entropy T*S EENTRO = 0.01432949
eigenvalues EBANDS = -566.47957781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35570298 eV
energy without entropy = -91.37003247 energy(sigma->0) = -91.36047947
--------------------------------------------------------------------------------------------------------
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 -79.6981 2 -79.6931 3 -79.7309 4 -79.7397 5 -93.1430
6 -93.1366 7 -93.1683 8 -93.1440 9 -39.6868 10 -39.6644
11 -39.6937 12 -39.6382 13 -39.7032 14 -39.7030 15 -40.3785
16 -39.6683 17 -39.6699 18 -40.3880
E-fermi : -5.7280 XC(G=0): -2.5975 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3193 2.00000
2 -23.7964 2.00000
3 -23.7884 2.00000
4 -23.2431 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.682 -16.764 -0.041 -0.020 0.003 0.051 0.025 -0.003
-16.764 20.570 0.052 0.026 -0.003 -0.065 -0.032 0.004
-0.041 0.052 -10.249 0.013 -0.037 12.661 -0.017 0.049
-0.020 0.026 0.013 -10.256 0.065 -0.017 12.670 -0.087
0.003 -0.003 -0.037 0.065 -10.346 0.049 -0.087 12.790
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0.025 -0.032 -0.017 12.670 -0.087 0.023 -15.571 0.117
-0.003 0.004 0.049 -0.087 12.790 -0.066 0.117 -15.732
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.142 0.069 -0.010 0.058 0.028 -0.004
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0.142 0.133 2.263 -0.029 0.073 0.278 -0.018 0.051
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-0.004 -0.002 0.051 -0.089 0.411 0.014 -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 86.90859 1237.80367 -250.66875 -62.47083 -55.43705 -732.85095
Hartree 794.15648 1689.74722 557.90178 -48.33415 -36.29758 -473.85497
E(xc) -204.57636 -203.99907 -204.66743 -0.02012 -0.10501 -0.65211
Local -1461.42269 -3487.69031 -892.65331 110.74607 87.71683 1181.45593
n-local 15.18257 14.49928 14.92052 -0.10205 0.35829 0.80277
augment 7.62248 6.96770 7.88542 0.02552 0.05752 0.79408
Kinetic 751.59987 732.41702 756.43389 -0.06357 3.53765 24.18396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9960059 -2.7214345 -3.3148297 -0.2191540 -0.1693520 -0.1212956
in kB -4.8001328 -4.3602207 -5.3109450 -0.3511235 -0.2713320 -0.1943371
external PRESSURE = -4.8237662 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
-----------------------------------------------------------------------------------------------
-.352E+02 0.186E+03 0.586E+02 0.363E+02 -.203E+03 -.669E+02 -.102E+01 0.167E+02 0.825E+01 0.299E-04 0.375E-03 0.338E-03
-.120E+03 -.423E+02 0.168E+03 0.122E+03 0.436E+02 -.187E+03 -.240E+01 -.131E+01 0.190E+02 0.187E-03 0.208E-03 -.628E-03
0.744E+02 0.562E+02 -.191E+03 -.704E+02 -.616E+02 0.210E+03 -.405E+01 0.533E+01 -.192E+02 0.182E-05 -.540E-04 0.736E-03
0.931E+02 -.156E+03 0.181E+02 -.106E+03 0.166E+03 -.265E+02 0.127E+02 -.979E+01 0.845E+01 -.153E-03 0.215E-03 -.431E-04
0.113E+03 0.140E+03 -.224E+02 -.116E+03 -.142E+03 0.224E+02 0.250E+01 0.242E+01 0.702E-01 -.103E-02 0.485E-03 0.113E-02
-.168E+03 0.787E+02 0.402E+02 0.171E+03 -.796E+02 -.401E+02 -.332E+01 0.873E+00 -.939E-01 0.802E-03 0.119E-02 -.530E-03
0.109E+03 -.904E+02 -.130E+03 -.111E+03 0.919E+02 0.132E+03 0.184E+01 -.152E+01 -.230E+01 0.266E-03 -.377E-03 -.118E-03
-.801E+02 -.153E+03 0.571E+02 0.816E+02 0.156E+03 -.579E+02 -.154E+01 -.296E+01 0.659E+00 -.147E-03 -.473E-03 -.291E-04
0.846E+01 0.407E+02 -.318E+02 -.837E+01 -.432E+02 0.338E+02 -.792E-01 0.252E+01 -.200E+01 -.746E-04 -.556E-04 0.984E-04
0.458E+02 0.163E+02 0.255E+02 -.483E+02 -.164E+02 -.274E+02 0.249E+01 0.121E+00 0.195E+01 -.108E-03 0.818E-05 0.339E-04
-.297E+02 0.258E+02 0.393E+02 0.309E+02 -.272E+02 -.418E+02 -.119E+01 0.149E+01 0.260E+01 0.814E-04 0.143E-04 -.110E-03
-.458E+02 0.718E+01 -.283E+02 0.478E+02 -.705E+01 0.306E+02 -.208E+01 -.171E+00 -.234E+01 0.902E-04 0.663E-04 0.489E-04
0.512E+02 -.152E+02 -.856E+01 -.544E+02 0.157E+02 0.824E+01 0.313E+01 -.533E+00 0.300E+00 -.287E-04 -.124E-04 0.463E-04
-.518E+01 -.246E+02 -.484E+02 0.635E+01 0.258E+02 0.511E+02 -.116E+01 -.127E+01 -.269E+01 0.149E-04 0.151E-04 0.519E-04
0.401E+01 -.128E+02 0.272E+02 -.269E+01 0.150E+02 -.314E+02 -.137E+01 -.222E+01 0.427E+01 0.290E-04 -.202E-04 0.262E-04
0.158E+01 -.322E+02 0.428E+02 -.229E+01 0.339E+02 -.454E+02 0.723E+00 -.170E+01 0.265E+01 0.141E-04 0.215E-04 -.497E-04
-.395E+02 -.322E+02 -.191E+02 0.417E+02 0.335E+02 0.208E+02 -.218E+01 -.140E+01 -.176E+01 -.785E-05 0.518E-05 0.145E-04
0.174E+02 -.120E+01 -.115E+02 -.188E+02 -.979E+00 0.157E+02 0.139E+01 0.225E+01 -.425E+01 0.410E-04 -.395E-05 0.204E-04
-----------------------------------------------------------------------------------------------
-.443E+01 -.886E+01 -.136E+02 0.153E-12 0.114E-12 0.764E-13 0.439E+01 0.883E+01 0.136E+02 0.974E-05 0.161E-02 0.104E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71785 2.14797 4.94053 0.059786 0.022081 -0.013524
5.62788 4.52146 4.00354 -0.003004 0.058082 0.025698
3.26467 3.52497 6.77040 0.017282 -0.059053 -0.029744
3.71061 5.81789 5.40291 -0.063124 -0.023071 0.084425
3.34922 2.16149 5.84663 -0.024324 0.018829 0.044373
6.03812 2.99267 4.44443 -0.002369 -0.023470 0.003637
2.97561 5.14221 6.71121 0.008655 0.061067 -0.035709
5.08397 5.98725 4.51702 0.033744 -0.027699 -0.071668
3.38392 1.00129 6.76969 0.003591 -0.017570 0.022013
2.17713 2.10973 4.92922 0.002073 -0.002948 -0.008995
6.58931 2.30460 3.24963 -0.002029 0.008260 0.023492
7.02658 3.07285 5.56003 -0.013800 -0.044253 -0.015988
1.51615 5.38978 6.57197 -0.002634 0.002021 -0.010633
3.52035 5.73480 7.96211 0.011529 -0.005779 -0.007776
3.22318 8.86426 4.16430 -0.039616 -0.010121 0.099014
4.75525 6.77336 3.30288 0.013822 0.009532 0.022613
6.12549 6.65078 5.35718 -0.014810 -0.041903 -0.031336
3.01559 8.52780 4.80690 0.015227 0.075994 -0.099893
-----------------------------------------------------------------------------------
total drift: -0.037296 -0.030141 0.002744
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3557029777 eV
energy without entropy= -91.3700324692 energy(sigma->0) = -91.36047947
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.216
2 1.236 2.973 0.005 4.214
3 1.237 2.970 0.005 4.212
4 1.236 2.975 0.005 4.215
5 0.673 0.956 0.305 1.933
6 0.672 0.956 0.306 1.933
7 0.673 0.956 0.305 1.934
8 0.672 0.955 0.305 1.932
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.156 0.001 0.000 0.158
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.001 0.000 0.157
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.924
User time (sec): 158.096
System time (sec): 0.828
Elapsed time (sec): 159.048
Maximum memory used (kb): 895924.
Average memory used (kb): N/A
Minor page faults: 172449
Major page faults: 0
Voluntary context switches: 2093