iterations/neb0_image02_iter226_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 07:02:40
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 0.459 0.262 0.491- 6 1.63 5 1.64
2 0.530 0.491 0.367- 6 1.64 8 1.65
3 0.314 0.357 0.700- 5 1.64 7 1.65
4 0.262 0.609 0.604- 18 0.97 7 1.65
5 0.327 0.239 0.586- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.348 0.429- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.246 0.504 0.731- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.559 0.653 0.357- 15 1.48 16 1.50 17 1.50 2 1.65
9 0.343 0.109 0.656- 5 1.49
10 0.207 0.241 0.497- 5 1.49
11 0.642 0.269 0.318- 6 1.48
12 0.683 0.378 0.535- 6 1.49
13 0.099 0.488 0.746- 7 1.48
14 0.312 0.554 0.854- 7 1.49
15 0.435 0.720 0.311- 8 1.48
16 0.671 0.680 0.262- 8 1.50
17 0.596 0.707 0.492- 8 1.50
18 0.340 0.666 0.595- 4 0.97
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)
0.459426190 0.261789490 0.491357570
0.529606230 0.490820260 0.366912430
0.313502300 0.356647050 0.699836850
0.262304740 0.608547500 0.603962960
0.326964830 0.239133360 0.585640720
0.583200590 0.348173330 0.428743800
0.245572260 0.503795350 0.730595790
0.559465890 0.652519590 0.357314900
0.343421070 0.108915760 0.656028210
0.207211390 0.240587990 0.496792540
0.641986300 0.268733320 0.318001700
0.683202080 0.378239940 0.535206310
0.098726050 0.488206160 0.746065580
0.311987960 0.553901450 0.853941240
0.435459130 0.719768560 0.311197780
0.671284690 0.680426190 0.262023780
0.596366410 0.706698290 0.492304830
0.340398120 0.665614480 0.595131030
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)
0.45942619 0.26178949 0.49135757
0.52960623 0.49082026 0.36691243
0.31350230 0.35664705 0.69983685
0.26230474 0.60854750 0.60396296
0.32696483 0.23913336 0.58564072
0.58320059 0.34817333 0.42874380
0.24557226 0.50379535 0.73059579
0.55946589 0.65251959 0.35731490
0.34342107 0.10891576 0.65602821
0.20721139 0.24058799 0.49679254
0.64198630 0.26873332 0.31800170
0.68320208 0.37823994 0.53520631
0.09872605 0.48820616 0.74606558
0.31198796 0.55390145 0.85394124
0.43545913 0.71976856 0.31119778
0.67128469 0.68042619 0.26202378
0.59636641 0.70669829 0.49230483
0.34039812 0.66561448 0.59513103
position of ions in cartesian coordinates (Angst):
4.59426190 2.61789490 4.91357570
5.29606230 4.90820260 3.66912430
3.13502300 3.56647050 6.99836850
2.62304740 6.08547500 6.03962960
3.26964830 2.39133360 5.85640720
5.83200590 3.48173330 4.28743800
2.45572260 5.03795350 7.30595790
5.59465890 6.52519590 3.57314900
3.43421070 1.08915760 6.56028210
2.07211390 2.40587990 4.96792540
6.41986300 2.68733320 3.18001700
6.83202080 3.78239940 5.35206310
0.98726050 4.88206160 7.46065580
3.11987960 5.53901450 8.53941240
4.35459130 7.19768560 3.11197780
6.71284690 6.80426190 2.62023780
5.96366410 7.06698290 4.92304830
3.40398120 6.65614480 5.95131030
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4061 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3661722E+03 (-0.1429512E+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 = 842.41848202
-Hartree energ DENC = -2637.33497399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79940094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00111171
eigenvalues EBANDS = -271.43667831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.17216036 eV
energy without entropy = 366.17104865 energy(sigma->0) = 366.17178979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3658467E+03 (-0.3554183E+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 = 842.41848202
-Hartree energ DENC = -2637.33497399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79940094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00395504
eigenvalues EBANDS = -637.28624923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.32543278 eV
energy without entropy = 0.32147774 energy(sigma->0) = 0.32411443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.9599898E+02 (-0.9566944E+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 = 842.41848202
-Hartree energ DENC = -2637.33497399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79940094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02243223
eigenvalues EBANDS = -733.30370881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67354961 eV
energy without entropy = -95.69598184 energy(sigma->0) = -95.68102702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4552338E+01 (-0.4541563E+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 = 842.41848202
-Hartree energ DENC = -2637.33497399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79940094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02789377
eigenvalues EBANDS = -737.86150840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22588767 eV
energy without entropy = -100.25378143 energy(sigma->0) = -100.23518559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9031493E-01 (-0.9028165E-01)
number of electron 50.0000101 magnetization
augmentation part 2.6709347 magnetization
Broyden mixing:
rms(total) = 0.22192E+01 rms(broyden)= 0.22183E+01
rms(prec ) = 0.27311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2637.33497399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79940094
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02757266
eigenvalues EBANDS = -737.95150223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31620260 eV
energy without entropy = -100.34377526 energy(sigma->0) = -100.32539349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8646426E+01 (-0.3092312E+01)
number of electron 50.0000083 magnetization
augmentation part 2.1080414 magnetization
Broyden mixing:
rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01
rms(prec ) = 0.13027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
1.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2740.44732256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57330187
PAW double counting = 3101.29281451 -3039.70613862
entropy T*S EENTRO = 0.02394491
eigenvalues EBANDS = -631.46000974
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66977640 eV
energy without entropy = -91.69372132 energy(sigma->0) = -91.67775804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8171941E+00 (-0.1823069E+00)
number of electron 50.0000081 magnetization
augmentation part 2.0203790 magnetization
Broyden mixing:
rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00
rms(prec ) = 0.59052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2583
1.1445 1.3721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2766.60438805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66357006
PAW double counting = 4724.28784962 -4662.81013228
entropy T*S EENTRO = 0.02257910
eigenvalues EBANDS = -606.46569398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85258232 eV
energy without entropy = -90.87516143 energy(sigma->0) = -90.86010869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3807245E+00 (-0.5557503E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0439883 magnetization
Broyden mixing:
rms(total) = 0.16919E+00 rms(broyden)= 0.16917E+00
rms(prec ) = 0.22976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
2.1999 1.0995 1.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2781.36459709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.89243339
PAW double counting = 5429.64727270 -5368.16909361
entropy T*S EENTRO = 0.02225165
eigenvalues EBANDS = -592.55375805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47185778 eV
energy without entropy = -90.49410943 energy(sigma->0) = -90.47927500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8532894E-01 (-0.1353241E-01)
number of electron 50.0000082 magnetization
augmentation part 2.0473178 magnetization
Broyden mixing:
rms(total) = 0.42839E-01 rms(broyden)= 0.42816E-01
rms(prec ) = 0.84660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5337
2.3985 1.1059 1.1059 1.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2797.33157088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92906838
PAW double counting = 5739.38306442 -5677.96074375
entropy T*S EENTRO = 0.02204544
eigenvalues EBANDS = -577.48202567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38652884 eV
energy without entropy = -90.40857428 energy(sigma->0) = -90.39387732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4831408E-02 (-0.4862963E-02)
number of electron 50.0000081 magnetization
augmentation part 2.0365443 magnetization
Broyden mixing:
rms(total) = 0.32964E-01 rms(broyden)= 0.32949E-01
rms(prec ) = 0.54813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5305
2.2414 2.2414 0.9219 1.1239 1.1239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2806.06592489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30401712
PAW double counting = 5778.74189022 -5717.33461092
entropy T*S EENTRO = 0.02174896
eigenvalues EBANDS = -569.10245114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38169743 eV
energy without entropy = -90.40344639 energy(sigma->0) = -90.38894708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3727582E-02 (-0.7842850E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0398761 magnetization
Broyden mixing:
rms(total) = 0.11627E-01 rms(broyden)= 0.11624E-01
rms(prec ) = 0.31108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5407
2.6533 2.0816 1.0669 1.0669 1.1879 1.1879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2806.56131380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22770217
PAW double counting = 5721.61610965 -5660.17375763
entropy T*S EENTRO = 0.02173778
eigenvalues EBANDS = -568.56953641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38542501 eV
energy without entropy = -90.40716279 energy(sigma->0) = -90.39267094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2865811E-02 (-0.6184942E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0431425 magnetization
Broyden mixing:
rms(total) = 0.13044E-01 rms(broyden)= 0.13036E-01
rms(prec ) = 0.23615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.6481 2.6481 0.9787 1.1501 1.1501 1.0278 1.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2809.06382648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30590983
PAW double counting = 5723.35633174 -5661.90357866
entropy T*S EENTRO = 0.02151376
eigenvalues EBANDS = -566.15827422
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38829082 eV
energy without entropy = -90.40980458 energy(sigma->0) = -90.39546208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.2796409E-02 (-0.1803739E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0412881 magnetization
Broyden mixing:
rms(total) = 0.82860E-02 rms(broyden)= 0.82839E-02
rms(prec ) = 0.15091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6442
3.3721 2.5100 2.0830 0.9313 1.0796 1.0796 1.0490 1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2810.13960954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30395252
PAW double counting = 5707.22298398 -5645.76713126
entropy T*S EENTRO = 0.02147916
eigenvalues EBANDS = -565.08639531
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39108723 eV
energy without entropy = -90.41256639 energy(sigma->0) = -90.39824695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3094779E-02 (-0.1243957E-03)
number of electron 50.0000081 magnetization
augmentation part 2.0400351 magnetization
Broyden mixing:
rms(total) = 0.67608E-02 rms(broyden)= 0.67588E-02
rms(prec ) = 0.99827E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7035
4.2564 2.4550 2.4550 1.1643 1.1643 1.0625 0.8921 0.9409 0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2811.63401323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34710404
PAW double counting = 5719.47458935 -5658.01880730
entropy T*S EENTRO = 0.02138228
eigenvalues EBANDS = -563.63807036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39418201 eV
energy without entropy = -90.41556429 energy(sigma->0) = -90.40130944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1895597E-02 (-0.3362120E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0393636 magnetization
Broyden mixing:
rms(total) = 0.47342E-02 rms(broyden)= 0.47334E-02
rms(prec ) = 0.69107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
5.2784 2.6799 2.3720 1.5468 1.0473 1.0473 1.0925 1.0925 0.9470 0.9470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2812.11530996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35741541
PAW double counting = 5720.08030799 -5658.62644588
entropy T*S EENTRO = 0.02132820
eigenvalues EBANDS = -563.16700659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39607761 eV
energy without entropy = -90.41740581 energy(sigma->0) = -90.40318701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1416249E-02 (-0.8699608E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0415350 magnetization
Broyden mixing:
rms(total) = 0.38130E-02 rms(broyden)= 0.38082E-02
rms(prec ) = 0.52059E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
5.8758 2.7863 2.5811 1.7554 1.0246 1.0246 1.1359 1.1359 1.0312 0.9601
0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2811.95021505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33681588
PAW double counting = 5713.04052911 -5651.58223041
entropy T*S EENTRO = 0.02133935
eigenvalues EBANDS = -563.31736595
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39749386 eV
energy without entropy = -90.41883320 energy(sigma->0) = -90.40460697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.6154208E-03 (-0.1463429E-04)
number of electron 50.0000081 magnetization
augmentation part 2.0411196 magnetization
Broyden mixing:
rms(total) = 0.21696E-02 rms(broyden)= 0.21693E-02
rms(prec ) = 0.27451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8025
6.0871 2.8401 2.2788 2.1030 1.0505 1.0505 1.1607 1.1607 1.0358 1.0358
0.9378 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2812.04976060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33973512
PAW double counting = 5715.97559583 -5654.51907891
entropy T*S EENTRO = 0.02136066
eigenvalues EBANDS = -563.21959459
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39810928 eV
energy without entropy = -90.41946994 energy(sigma->0) = -90.40522950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2481266E-03 (-0.6617538E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0409142 magnetization
Broyden mixing:
rms(total) = 0.65706E-03 rms(broyden)= 0.65560E-03
rms(prec ) = 0.10889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9322
7.0571 3.5029 2.5329 2.2679 1.0586 1.0586 1.4275 1.1496 1.1496 1.0596
1.0596 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2812.00817614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33686628
PAW double counting = 5716.50962748 -5655.05293532
entropy T*S EENTRO = 0.02133819
eigenvalues EBANDS = -563.25871111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39835740 eV
energy without entropy = -90.41969559 energy(sigma->0) = -90.40547013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 561
total energy-change (2. order) :-0.2058076E-03 (-0.2738806E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0407039 magnetization
Broyden mixing:
rms(total) = 0.48586E-03 rms(broyden)= 0.48525E-03
rms(prec ) = 0.68503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9165
7.2300 3.9406 2.5941 2.2115 1.6088 1.0666 1.0666 1.1026 1.1026 1.1187
1.1187 0.9629 0.8814 0.8252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2812.03024368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33803413
PAW double counting = 5718.40075425 -5656.94441815
entropy T*S EENTRO = 0.02132501
eigenvalues EBANDS = -563.23764799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39856321 eV
energy without entropy = -90.41988822 energy(sigma->0) = -90.40567155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4013531E-04 (-0.2675433E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0406905 magnetization
Broyden mixing:
rms(total) = 0.41136E-03 rms(broyden)= 0.41133E-03
rms(prec ) = 0.55038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9810
7.5035 4.2293 2.5977 2.5977 1.9322 1.0683 1.0683 1.4016 1.1977 1.1977
1.1247 1.1247 0.9064 0.9064 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2812.02413394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33777259
PAW double counting = 5718.11129734 -5656.65485871
entropy T*S EENTRO = 0.02133586
eigenvalues EBANDS = -563.24364972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39860335 eV
energy without entropy = -90.41993921 energy(sigma->0) = -90.40571530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.5508278E-04 (-0.1126560E-05)
number of electron 50.0000081 magnetization
augmentation part 2.0407293 magnetization
Broyden mixing:
rms(total) = 0.28053E-03 rms(broyden)= 0.28029E-03
rms(prec ) = 0.36452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9707
7.7332 4.5468 2.7706 2.7706 2.1004 1.5673 1.0645 1.0645 1.0627 1.0627
1.1053 1.1053 0.9112 0.9112 0.9100 0.8449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2812.00492482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33715561
PAW double counting = 5717.13567082 -5655.67899366
entropy T*S EENTRO = 0.02134798
eigenvalues EBANDS = -563.26254758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39865843 eV
energy without entropy = -90.42000641 energy(sigma->0) = -90.40577442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3987179E-05 (-0.2462225E-06)
number of electron 50.0000081 magnetization
augmentation part 2.0407293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 842.41848202
-Hartree energ DENC = -2812.00665164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33727754
PAW double counting = 5717.16601890 -5655.70932671
entropy T*S EENTRO = 0.02133812
eigenvalues EBANDS = -563.26095184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39866242 eV
energy without entropy = -90.42000054 energy(sigma->0) = -90.40577512
--------------------------------------------------------------------------------------------------------
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 -79.7268 2 -79.6867 3 -79.6079 4 -79.6471 5 -93.1248
6 -93.1226 7 -92.9541 8 -92.8390 9 -39.6835 10 -39.6370
11 -39.6432 12 -39.6530 13 -39.5473 14 -39.6159 15 -39.8159
16 -39.7826 17 -39.8237 18 -43.9768
E-fermi : -5.8132 XC(G=0): -2.6730 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1966 2.00000
2 -24.0055 2.00000
3 -23.6593 2.00000
4 -23.3434 2.00000
5 -14.1043 2.00000
6 -13.3523 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.688 -16.772 -0.032 -0.015 0.003 0.040 0.019 -0.004
-16.772 20.581 0.040 0.019 -0.004 -0.051 -0.024 0.005
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-0.015 0.019 0.026 -10.269 0.069 -0.035 12.688 -0.092
0.003 -0.004 -0.047 0.069 -10.339 0.063 -0.092 12.781
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0.019 -0.024 -0.035 12.688 -0.092 0.047 -15.595 0.124
-0.004 0.005 0.063 -0.092 12.781 -0.085 0.124 -15.720
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.110 0.050 -0.010 0.044 0.021 -0.004
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0.110 0.102 2.278 -0.051 0.095 0.283 -0.035 0.064
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-0.004 -0.002 0.064 -0.095 0.396 0.018 -0.027 0.073
------------------------ 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 -19.63595 862.06397 -0.01160 9.74759 -169.02184 -603.17243
Hartree 729.31835 1307.12279 775.57407 -29.28126 -97.94931 -428.86841
E(xc) -204.15584 -203.49409 -204.31310 0.19702 -0.18630 -0.32918
Local -1288.23584 -2724.37769 -1367.68011 32.60412 258.49608 1017.62919
n-local 16.79562 16.65045 16.18153 0.25471 -0.31616 -0.26683
augment 7.15900 6.52903 8.04829 -0.78678 0.41711 0.54898
Kinetic 748.08902 724.88402 761.42399 -12.93057 8.66223 14.50240
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1325814 -3.0884622 -3.2438713 -0.1951684 0.1018108 0.0437219
in kB -5.0189510 -4.9482642 -5.1972571 -0.3126944 0.1631190 0.0700502
external PRESSURE = -5.0548241 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
-----------------------------------------------------------------------------------------------
-.389E+02 0.158E+03 0.515E+02 0.400E+02 -.171E+03 -.576E+02 -.119E+01 0.130E+02 0.616E+01 0.139E-03 -.186E-03 0.492E-03
-.113E+02 -.412E+02 0.125E+03 -.515E+01 0.369E+02 -.135E+03 0.164E+02 0.429E+01 0.104E+02 0.629E-03 0.231E-03 0.138E-03
0.166E+02 0.709E+02 -.163E+03 -.609E+01 -.761E+02 0.180E+03 -.104E+02 0.515E+01 -.166E+02 0.165E-03 -.614E-03 0.655E-03
0.105E+03 -.145E+03 0.526E+02 -.135E+03 0.142E+03 -.738E+02 0.302E+02 0.293E+01 0.212E+02 -.540E-03 0.675E-03 -.160E-03
0.934E+02 0.145E+03 -.135E+01 -.962E+02 -.148E+03 0.106E+01 0.280E+01 0.239E+01 0.269E+00 -.955E-03 -.113E-04 0.135E-02
-.155E+03 0.624E+02 0.313E+02 0.159E+03 -.631E+02 -.314E+02 -.398E+01 0.768E+00 0.722E-01 0.122E-02 -.780E-05 -.200E-04
0.865E+02 -.495E+02 -.140E+03 -.882E+02 0.512E+02 0.142E+03 0.169E+01 -.171E+01 -.240E+01 0.200E-03 -.949E-04 -.443E-03
-.491E+02 -.141E+03 0.460E+02 0.494E+02 0.144E+03 -.461E+02 -.231E+00 -.315E+01 0.185E+00 0.384E-04 0.770E-03 0.903E-04
0.303E+01 0.453E+02 -.221E+02 -.269E+01 -.480E+02 0.236E+02 -.352E+00 0.277E+01 -.151E+01 -.746E-04 -.969E-04 0.112E-03
0.439E+02 0.168E+02 0.265E+02 -.465E+02 -.168E+02 -.283E+02 0.252E+01 -.365E-01 0.189E+01 -.108E-03 -.496E-04 0.101E-03
-.295E+02 0.284E+02 0.353E+02 0.308E+02 -.302E+02 -.377E+02 -.127E+01 0.171E+01 0.240E+01 0.847E-04 -.809E-04 -.267E-04
-.441E+02 -.242E+00 -.269E+02 0.462E+02 0.825E+00 0.292E+02 -.211E+01 -.626E+00 -.224E+01 0.974E-04 -.215E-04 0.595E-04
0.487E+02 -.615E+00 -.180E+02 -.519E+02 0.266E+00 0.183E+02 0.317E+01 0.315E+00 -.327E+00 -.615E-04 -.166E-04 -.197E-05
-.926E+01 -.194E+02 -.448E+02 0.107E+02 0.205E+02 0.475E+02 -.140E+01 -.104E+01 -.264E+01 0.263E-04 0.339E-04 0.348E-04
0.234E+02 -.294E+02 0.219E+02 -.261E+02 0.309E+02 -.229E+02 0.265E+01 -.142E+01 0.993E+00 0.271E-04 0.903E-04 0.358E-04
-.310E+02 -.186E+02 0.275E+02 0.332E+02 0.192E+02 -.294E+02 -.231E+01 -.585E+00 0.197E+01 -.109E-04 0.852E-04 -.705E-05
-.204E+02 -.284E+02 -.250E+02 0.211E+02 0.294E+02 0.277E+02 -.786E+00 -.111E+01 -.270E+01 -.375E-04 0.823E-04 0.296E-04
-.609E+02 -.721E+02 0.559E+01 0.674E+02 0.770E+02 -.646E+01 -.653E+01 -.498E+01 0.957E+00 -.416E-03 -.191E-03 0.691E-04
-----------------------------------------------------------------------------------------------
-.289E+02 -.187E+02 -.182E+02 0.284E-13 0.568E-13 -.560E-13 0.289E+02 0.186E+02 0.182E+02 0.420E-03 0.597E-03 0.251E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59426 2.61789 4.91358 -0.027716 -0.025781 0.035650
5.29606 4.90820 3.66912 0.020060 -0.049993 0.008401
3.13502 3.56647 6.99837 0.017903 -0.039161 -0.069248
2.62305 6.08548 6.03963 0.029981 0.144130 -0.041194
3.26965 2.39133 5.85641 0.043100 0.061815 -0.022590
5.83201 3.48173 4.28744 0.038859 0.071821 -0.046601
2.45572 5.03795 7.30596 -0.026513 -0.010599 -0.001237
5.59466 6.52520 3.57315 0.085766 0.012701 0.004312
3.43421 1.08916 6.56028 -0.011376 0.051734 -0.024773
2.07211 2.40588 4.96793 0.002628 -0.030234 0.031669
6.41986 2.68733 3.18002 0.001682 -0.041240 0.005529
6.83202 3.78240 5.35206 -0.003293 -0.042270 0.039126
0.98726 4.88206 7.46066 -0.000332 -0.032780 0.016918
3.11988 5.53901 8.53941 0.006182 0.047764 -0.001801
4.35459 7.19769 3.11198 -0.079452 0.043679 -0.044755
6.71285 6.80426 2.62024 -0.047083 -0.015462 0.043495
5.96366 7.06698 4.92305 -0.018916 -0.030740 -0.018939
3.40398 6.65614 5.95131 -0.031479 -0.115385 0.086037
-----------------------------------------------------------------------------------
total drift: 0.016356 -0.015354 -0.014524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3986624177 eV
energy without entropy= -90.4200005364 energy(sigma->0) = -90.40577512
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.982 0.004 4.220
2 1.235 2.972 0.005 4.212
3 1.238 2.969 0.005 4.212
4 1.243 2.948 0.010 4.201
5 0.670 0.954 0.306 1.930
6 0.670 0.959 0.310 1.939
7 0.675 0.961 0.299 1.935
8 0.687 0.980 0.204 1.871
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 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.14 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 157.290
User time (sec): 156.442
System time (sec): 0.848
Elapsed time (sec): 157.428
Maximum memory used (kb): 896208.
Average memory used (kb): N/A
Minor page faults: 109366
Major page faults: 0
Voluntary context switches: 3610