iterations/neb0_image03_iter134_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 02:43:59
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 0.465 0.244 0.488- 5 1.64 6 1.64
2 0.526 0.485 0.383- 6 1.63 8 1.65
3 0.319 0.358 0.686- 7 1.64 5 1.64
4 0.323 0.607 0.594- 18 0.97 7 1.66
5 0.328 0.235 0.577- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.586 0.341 0.433- 11 1.49 12 1.49 2 1.63 1 1.64
7 0.269 0.511 0.717- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.542 0.649 0.377- 15 1.48 16 1.49 17 1.49 2 1.65
9 0.332 0.108 0.654- 5 1.48
10 0.210 0.240 0.487- 5 1.49
11 0.649 0.271 0.318- 6 1.49
12 0.683 0.365 0.544- 6 1.49
13 0.119 0.516 0.724- 7 1.49
14 0.330 0.551 0.847- 7 1.49
15 0.411 0.712 0.347- 8 1.48
16 0.637 0.681 0.267- 8 1.49
17 0.598 0.704 0.504- 8 1.49
18 0.285 0.696 0.586- 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)
0.465060590 0.244076930 0.487593160
0.526355490 0.484640850 0.383421640
0.318638900 0.357930290 0.685575060
0.323292140 0.607263030 0.593661100
0.327749010 0.235087310 0.577085380
0.585789210 0.341287450 0.432860510
0.268607410 0.510780360 0.717169800
0.541989500 0.649022700 0.377248720
0.331909150 0.108023380 0.653755610
0.209833070 0.239712000 0.486555050
0.648552180 0.270590610 0.317584200
0.682591980 0.365081110 0.544028130
0.119489290 0.516018220 0.723655070
0.329582890 0.551097770 0.846968220
0.410856140 0.711510270 0.347489110
0.636812940 0.680684230 0.266621960
0.598389830 0.703551640 0.504180040
0.284586410 0.696159860 0.585605130
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)
0.46506059 0.24407693 0.48759316
0.52635549 0.48464085 0.38342164
0.31863890 0.35793029 0.68557506
0.32329214 0.60726303 0.59366110
0.32774901 0.23508731 0.57708538
0.58578921 0.34128745 0.43286051
0.26860741 0.51078036 0.71716980
0.54198950 0.64902270 0.37724872
0.33190915 0.10802338 0.65375561
0.20983307 0.23971200 0.48655505
0.64855218 0.27059061 0.31758420
0.68259198 0.36508111 0.54402813
0.11948929 0.51601822 0.72365507
0.32958289 0.55109777 0.84696822
0.41085614 0.71151027 0.34748911
0.63681294 0.68068423 0.26662196
0.59838983 0.70355164 0.50418004
0.28458641 0.69615986 0.58560513
position of ions in cartesian coordinates (Angst):
4.65060590 2.44076930 4.87593160
5.26355490 4.84640850 3.83421640
3.18638900 3.57930290 6.85575060
3.23292140 6.07263030 5.93661100
3.27749010 2.35087310 5.77085380
5.85789210 3.41287450 4.32860510
2.68607410 5.10780360 7.17169800
5.41989500 6.49022700 3.77248720
3.31909150 1.08023380 6.53755610
2.09833070 2.39712000 4.86555050
6.48552180 2.70590610 3.17584200
6.82591980 3.65081110 5.44028130
1.19489290 5.16018220 7.23655070
3.29582890 5.51097770 8.46968220
4.10856140 7.11510270 3.47489110
6.36812940 6.80684230 2.66621960
5.98389830 7.03551640 5.04180040
2.84586410 6.96159860 5.85605130
--------------------------------------------------------------------------------------------------------
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 1337
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 : 632
total energy-change (2. order) : 0.3662956E+03 (-0.1431933E+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 = 943.22753624
-Hartree energ DENC = -2737.37992390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91553744
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00550438
eigenvalues EBANDS = -272.19788455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.29558760 eV
energy without entropy = 366.29008322 energy(sigma->0) = 366.29375281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3642096E+03 (-0.3530660E+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 = 943.22753624
-Hartree energ DENC = -2737.37992390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91553744
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144961
eigenvalues EBANDS = -636.40341112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.08600625 eV
energy without entropy = 2.08455665 energy(sigma->0) = 2.08552305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9797876E+02 (-0.9766834E+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 = 943.22753624
-Hartree energ DENC = -2737.37992390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91553744
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02681026
eigenvalues EBANDS = -734.40753357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.89275554 eV
energy without entropy = -95.91956580 energy(sigma->0) = -95.90169229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4309372E+01 (-0.4299756E+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 = 943.22753624
-Hartree energ DENC = -2737.37992390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91553744
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02934932
eigenvalues EBANDS = -738.71944506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20212797 eV
energy without entropy = -100.23147729 energy(sigma->0) = -100.21191107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8595380E-01 (-0.8591733E-01)
number of electron 49.9999862 magnetization
augmentation part 2.6707237 magnetization
Broyden mixing:
rms(total) = 0.22235E+01 rms(broyden)= 0.22224E+01
rms(prec ) = 0.27343E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2737.37992390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91553744
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02915182
eigenvalues EBANDS = -738.80520135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.28808176 eV
energy without entropy = -100.31723358 energy(sigma->0) = -100.29779904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8590017E+01 (-0.3070957E+01)
number of electron 49.9999883 magnetization
augmentation part 2.1100655 magnetization
Broyden mixing:
rms(total) = 0.11633E+01 rms(broyden)= 0.11629E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
1.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2840.59587942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.62732665
PAW double counting = 3106.94191342 -3045.35415508
entropy T*S EENTRO = 0.02565172
eigenvalues EBANDS = -632.20560961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69806488 eV
energy without entropy = -91.72371660 energy(sigma->0) = -91.70661545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8459492E+00 (-0.1824303E+00)
number of electron 49.9999886 magnetization
augmentation part 2.0239473 magnetization
Broyden mixing:
rms(total) = 0.48289E+00 rms(broyden)= 0.48282E+00
rms(prec ) = 0.59281E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2690
1.1381 1.3999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2867.51521271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73608199
PAW double counting = 4729.25891086 -4667.78683780
entropy T*S EENTRO = 0.02615371
eigenvalues EBANDS = -606.43389914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85211566 eV
energy without entropy = -90.87826937 energy(sigma->0) = -90.86083356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4026877E+00 (-0.5698313E-01)
number of electron 49.9999884 magnetization
augmentation part 2.0473053 magnetization
Broyden mixing:
rms(total) = 0.16862E+00 rms(broyden)= 0.16860E+00
rms(prec ) = 0.23569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4518
2.1703 1.0926 1.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2883.09393288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99135438
PAW double counting = 5448.19344172 -5386.72772700
entropy T*S EENTRO = 0.02611003
eigenvalues EBANDS = -591.70136164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44942797 eV
energy without entropy = -90.47553800 energy(sigma->0) = -90.45813131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9474212E-01 (-0.1275580E-01)
number of electron 49.9999884 magnetization
augmentation part 2.0512384 magnetization
Broyden mixing:
rms(total) = 0.47635E-01 rms(broyden)= 0.47604E-01
rms(prec ) = 0.96415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3813
2.2857 1.1454 1.1454 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2898.67481918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97100080
PAW double counting = 5748.93483384 -5687.52380230
entropy T*S EENTRO = 0.02487328
eigenvalues EBANDS = -576.94945971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35468585 eV
energy without entropy = -90.37955913 energy(sigma->0) = -90.36297694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9234336E-02 (-0.3766587E-02)
number of electron 49.9999884 magnetization
augmentation part 2.0435127 magnetization
Broyden mixing:
rms(total) = 0.34661E-01 rms(broyden)= 0.34645E-01
rms(prec ) = 0.68412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3686
2.2158 1.6254 0.8813 1.0602 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2905.07995405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25576871
PAW double counting = 5783.35002984 -5721.95251986
entropy T*S EENTRO = 0.02555690
eigenvalues EBANDS = -570.80702048
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34545151 eV
energy without entropy = -90.37100841 energy(sigma->0) = -90.35397048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2068728E-02 (-0.8775492E-03)
number of electron 49.9999884 magnetization
augmentation part 2.0437709 magnetization
Broyden mixing:
rms(total) = 0.18575E-01 rms(broyden)= 0.18552E-01
rms(prec ) = 0.45491E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
2.4470 2.4470 1.0752 1.0752 0.8517 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2908.37594749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31526866
PAW double counting = 5753.25806171 -5691.83498360
entropy T*S EENTRO = 0.02618925
eigenvalues EBANDS = -567.59879621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34752024 eV
energy without entropy = -90.37370949 energy(sigma->0) = -90.35624999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.1815656E-02 (-0.3734530E-03)
number of electron 49.9999884 magnetization
augmentation part 2.0437108 magnetization
Broyden mixing:
rms(total) = 0.12138E-01 rms(broyden)= 0.12134E-01
rms(prec ) = 0.27103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.7064 2.6650 1.1702 1.1702 1.0153 0.9092 0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2912.06258848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41726570
PAW double counting = 5742.67761688 -5681.24024054
entropy T*S EENTRO = 0.02609845
eigenvalues EBANDS = -564.03017534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34933590 eV
energy without entropy = -90.37543435 energy(sigma->0) = -90.35803538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.4396010E-02 (-0.3493602E-03)
number of electron 49.9999884 magnetization
augmentation part 2.0446361 magnetization
Broyden mixing:
rms(total) = 0.87366E-02 rms(broyden)= 0.87292E-02
rms(prec ) = 0.16504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6365
3.3558 2.5835 2.2407 1.1228 1.1228 0.9273 0.8695 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2913.90226467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42994145
PAW double counting = 5726.94031152 -5665.49074398
entropy T*S EENTRO = 0.02604417
eigenvalues EBANDS = -562.21970782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35373191 eV
energy without entropy = -90.37977608 energy(sigma->0) = -90.36241330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.4829591E-02 (-0.1145514E-03)
number of electron 49.9999884 magnetization
augmentation part 2.0427839 magnetization
Broyden mixing:
rms(total) = 0.52895E-02 rms(broyden)= 0.52867E-02
rms(prec ) = 0.90020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
4.4329 2.5794 2.2966 1.1570 1.0811 1.0811 0.9320 0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2915.40979570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46346993
PAW double counting = 5731.22480800 -5669.77726990
entropy T*S EENTRO = 0.02600574
eigenvalues EBANDS = -560.74846699
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35856150 eV
energy without entropy = -90.38456724 energy(sigma->0) = -90.36723008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1820898E-02 (-0.3230784E-04)
number of electron 49.9999884 magnetization
augmentation part 2.0433645 magnetization
Broyden mixing:
rms(total) = 0.24036E-02 rms(broyden)= 0.24014E-02
rms(prec ) = 0.50614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7333
5.1192 2.5761 2.3919 1.2188 1.2188 0.9395 1.0395 1.0395 0.8950 0.8950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2915.55856296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45340216
PAW double counting = 5725.79984397 -5664.35008019
entropy T*S EENTRO = 0.02605099
eigenvalues EBANDS = -560.59372379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36038240 eV
energy without entropy = -90.38643338 energy(sigma->0) = -90.36906606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1635679E-02 (-0.1354645E-04)
number of electron 49.9999884 magnetization
augmentation part 2.0434543 magnetization
Broyden mixing:
rms(total) = 0.15614E-02 rms(broyden)= 0.15608E-02
rms(prec ) = 0.32099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7949
5.7703 2.7452 2.3062 1.6967 0.9052 0.9052 1.1977 1.1977 1.0536 1.0536
0.9119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2915.65646431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45009184
PAW double counting = 5726.09665178 -5664.64721528
entropy T*S EENTRO = 0.02605193
eigenvalues EBANDS = -560.49382147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36201807 eV
energy without entropy = -90.38807001 energy(sigma->0) = -90.37070205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1143710E-02 (-0.9647879E-05)
number of electron 49.9999884 magnetization
augmentation part 2.0435578 magnetization
Broyden mixing:
rms(total) = 0.86670E-03 rms(broyden)= 0.86641E-03
rms(prec ) = 0.16507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9916
6.9711 3.6603 2.5336 2.3034 0.8992 0.8992 1.2165 1.2165 1.1167 1.1167
1.0565 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2915.64875997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44369555
PAW double counting = 5725.88206432 -5664.43241005
entropy T*S EENTRO = 0.02606360
eigenvalues EBANDS = -560.49650267
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36316178 eV
energy without entropy = -90.38922538 energy(sigma->0) = -90.37184965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 597
total energy-change (2. order) :-0.5034512E-03 (-0.5939650E-05)
number of electron 49.9999884 magnetization
augmentation part 2.0435750 magnetization
Broyden mixing:
rms(total) = 0.54222E-03 rms(broyden)= 0.54196E-03
rms(prec ) = 0.79638E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
7.1827 3.7286 2.3987 2.3987 1.5476 1.2475 1.2475 0.8996 0.8996 1.0755
1.0755 0.9018 0.9018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2915.65880504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44270634
PAW double counting = 5727.23054701 -5665.78091648
entropy T*S EENTRO = 0.02605608
eigenvalues EBANDS = -560.48594057
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36366524 eV
energy without entropy = -90.38972132 energy(sigma->0) = -90.37235060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1230399E-03 (-0.9570337E-06)
number of electron 49.9999884 magnetization
augmentation part 2.0435214 magnetization
Broyden mixing:
rms(total) = 0.27755E-03 rms(broyden)= 0.27733E-03
rms(prec ) = 0.44730E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0272
7.5802 4.2829 2.6354 2.3526 1.9638 0.9006 0.9006 1.2404 1.2404 1.2811
1.0774 1.0774 0.9306 0.9177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2915.64720208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44305380
PAW double counting = 5727.48538257 -5666.03578300
entropy T*S EENTRO = 0.02605206
eigenvalues EBANDS = -560.49797906
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36378828 eV
energy without entropy = -90.38984034 energy(sigma->0) = -90.37247230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 447
total energy-change (2. order) :-0.6682629E-04 (-0.1114279E-05)
number of electron 49.9999884 magnetization
augmentation part 2.0434801 magnetization
Broyden mixing:
rms(total) = 0.31208E-03 rms(broyden)= 0.31197E-03
rms(prec ) = 0.40673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0125
7.7208 4.4998 2.6775 2.4772 2.1803 1.1446 1.1446 1.3611 0.8999 0.8999
0.9125 1.0729 1.0729 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2915.64575773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44341369
PAW double counting = 5727.44635541 -5665.99675204
entropy T*S EENTRO = 0.02605468
eigenvalues EBANDS = -560.49985655
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36385510 eV
energy without entropy = -90.38990978 energy(sigma->0) = -90.37254000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1278296E-04 (-0.2563921E-06)
number of electron 49.9999884 magnetization
augmentation part 2.0434855 magnetization
Broyden mixing:
rms(total) = 0.18177E-03 rms(broyden)= 0.18167E-03
rms(prec ) = 0.23910E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0211
7.7789 4.7497 2.7943 2.5986 2.1626 1.4470 1.4470 1.2163 1.2163 0.9004
0.9004 1.1030 1.1030 1.0055 0.9607 0.9542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2915.64437629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44328122
PAW double counting = 5727.25688069 -5665.80726190
entropy T*S EENTRO = 0.02605598
eigenvalues EBANDS = -560.50113503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36386788 eV
energy without entropy = -90.38992386 energy(sigma->0) = -90.37255321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.7476732E-05 (-0.2853905E-06)
number of electron 49.9999884 magnetization
augmentation part 2.0434855 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 943.22753624
-Hartree energ DENC = -2915.64532168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44321796
PAW double counting = 5727.12592749 -5665.67636966
entropy T*S EENTRO = 0.02605540
eigenvalues EBANDS = -560.50007229
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36387536 eV
energy without entropy = -90.38993076 energy(sigma->0) = -90.37256049
--------------------------------------------------------------------------------------------------------
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 -79.6421 2 -79.5450 3 -79.6835 4 -79.6653 5 -93.1184
6 -93.0216 7 -92.9968 8 -92.5958 9 -39.7027 10 -39.6862
11 -39.5732 12 -39.5603 13 -39.5059 14 -39.4738 15 -39.6360
16 -39.4408 17 -39.5511 18 -44.0260
E-fermi : -5.7110 XC(G=0): -2.6479 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2516 2.00000
2 -23.9574 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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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
13.673 -16.752 -0.042 -0.017 0.009 0.053 0.021 -0.011
-16.752 20.555 0.053 0.022 -0.011 -0.067 -0.027 0.014
-0.042 0.053 -10.244 0.021 -0.044 12.654 -0.028 0.058
-0.017 0.022 0.021 -10.247 0.064 -0.028 12.657 -0.086
0.009 -0.011 -0.044 0.064 -10.325 0.058 -0.086 12.762
0.053 -0.067 12.654 -0.028 0.058 -15.549 0.037 -0.078
0.021 -0.027 -0.028 12.657 -0.086 0.037 -15.553 0.115
-0.011 0.014 0.058 -0.086 12.762 -0.078 0.115 -15.693
total augmentation occupancy for first ion, spin component: 1
3.012 0.574 0.145 0.058 -0.029 0.059 0.024 -0.012
0.574 0.139 0.136 0.055 -0.028 0.026 0.011 -0.005
0.145 0.136 2.282 -0.041 0.087 0.288 -0.028 0.060
0.058 0.055 -0.041 2.297 -0.129 -0.028 0.293 -0.089
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-0.012 -0.005 0.060 -0.089 0.398 0.017 -0.025 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 -92.99173 1088.70123 -52.48407 -36.26818 -114.59545 -659.25980
Hartree 689.56938 1472.48408 753.59059 -19.46452 -65.77627 -474.36192
E(xc) -204.39515 -203.36124 -204.46712 -0.08064 -0.13758 -0.40461
Local -1187.22976 -3100.62271 -1296.82202 47.84774 174.07079 1120.35628
n-local 16.13959 16.77184 16.32268 -0.58256 -0.10008 0.49200
augment 7.96250 5.71145 8.12921 0.56292 0.31359 0.46437
Kinetic 760.49998 709.79180 765.41989 7.79762 5.95403 12.56551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9121348 -2.9904914 -2.7777822 -0.1876219 -0.2709687 -0.1481778
in kB -4.6657564 -4.7912975 -4.4504997 -0.3006036 -0.4341399 -0.2374070
external PRESSURE = -4.6358512 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.182E+03 0.576E+02 0.492E+02 -.199E+03 -.645E+02 -.361E+01 0.171E+02 0.693E+01 0.336E-03 0.138E-04 0.366E-04
-.292E+02 -.408E+02 0.133E+03 0.142E+02 0.378E+02 -.142E+03 0.150E+02 0.319E+01 0.870E+01 0.249E-03 0.510E-04 0.577E-04
0.430E+02 0.747E+02 -.165E+03 -.346E+02 -.810E+02 0.180E+03 -.832E+01 0.639E+01 -.154E+02 0.912E-04 -.397E-03 0.332E-03
0.253E+02 -.135E+03 0.223E+02 0.501E+00 0.117E+03 -.423E+02 -.259E+02 0.180E+02 0.201E+02 0.768E-03 0.105E-03 -.588E-03
0.107E+03 0.143E+03 -.189E+01 -.109E+03 -.145E+03 0.155E+01 0.271E+01 0.231E+01 0.335E+00 -.842E-03 0.270E-03 0.103E-02
-.165E+03 0.636E+02 0.369E+02 0.168E+03 -.637E+02 -.369E+02 -.354E+01 -.651E-01 0.548E-01 0.872E-03 0.831E-03 -.448E-03
0.990E+02 -.608E+02 -.143E+03 -.101E+03 0.627E+02 0.145E+03 0.202E+01 -.183E+01 -.236E+01 0.391E-03 -.508E-03 -.345E-03
-.472E+02 -.145E+03 0.529E+02 0.484E+02 0.148E+03 -.536E+02 -.111E+01 -.394E+01 0.691E+00 -.863E-06 -.188E-03 0.912E-04
0.772E+01 0.443E+02 -.241E+02 -.761E+01 -.471E+02 0.258E+02 -.989E-01 0.272E+01 -.166E+01 -.392E-04 -.738E-04 0.371E-04
0.451E+02 0.154E+02 0.271E+02 -.476E+02 -.153E+02 -.291E+02 0.251E+01 -.996E-01 0.193E+01 -.969E-04 -.276E-04 0.883E-05
-.312E+02 0.255E+02 0.371E+02 0.325E+02 -.269E+02 -.395E+02 -.132E+01 0.150E+01 0.245E+01 0.750E-04 -.245E-04 -.115E-05
-.454E+02 0.149E+01 -.279E+02 0.474E+02 -.102E+01 0.302E+02 -.201E+01 -.500E+00 -.233E+01 0.536E-04 0.181E-05 -.449E-04
0.495E+02 -.733E+01 -.152E+02 -.526E+02 0.742E+01 0.153E+02 0.312E+01 -.946E-01 -.139E+00 -.792E-04 -.353E-04 -.536E-05
-.758E+01 -.172E+02 -.472E+02 0.887E+01 0.180E+02 0.499E+02 -.131E+01 -.852E+00 -.276E+01 0.533E-04 0.568E-05 0.517E-04
0.251E+02 -.305E+02 0.233E+02 -.280E+02 0.319E+02 -.240E+02 0.279E+01 -.131E+01 0.641E+00 0.600E-04 0.360E-04 0.474E-04
-.280E+02 -.204E+02 0.323E+02 0.300E+02 0.211E+02 -.346E+02 -.196E+01 -.650E+00 0.230E+01 -.967E-05 0.441E-04 0.249E-04
-.271E+02 -.292E+02 -.232E+02 0.282E+02 0.304E+02 0.259E+02 -.116E+01 -.113E+01 -.264E+01 -.483E-04 0.214E-04 -.480E-04
0.437E+02 -.971E+02 0.729E+01 -.468E+02 0.104E+03 -.819E+01 0.311E+01 -.754E+01 0.890E+00 0.135E-03 -.115E-03 -.168E-04
-----------------------------------------------------------------------------------------------
0.191E+02 -.332E+02 -.178E+02 0.924E-13 -.284E-13 0.995E-13 -.191E+02 0.332E+02 0.178E+02 0.197E-02 0.101E-04 0.223E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65061 2.44077 4.87593 -0.067008 0.007846 0.015692
5.26355 4.84641 3.83422 -0.061402 0.206592 -0.116975
3.18639 3.57930 6.85575 0.030685 0.035449 -0.015056
3.23292 6.07263 5.93661 -0.064508 0.121327 0.036994
3.27749 2.35087 5.77085 0.096303 0.045016 -0.003432
5.85789 3.41287 4.32861 0.063826 -0.161937 0.062909
2.68607 5.10780 7.17170 -0.074163 0.037853 0.111528
5.41989 6.49023 3.77249 0.130203 -0.136119 -0.001407
3.31909 1.08023 6.53756 0.012481 -0.042173 0.012560
2.09833 2.39712 4.86555 -0.031716 0.001374 -0.056424
6.48552 2.70591 3.17584 -0.017477 0.037392 0.064216
6.82592 3.65081 5.44028 0.021112 -0.039181 -0.020454
1.19489 5.16018 7.23655 0.022239 -0.002802 0.003916
3.29583 5.51098 8.46968 -0.020416 -0.039245 -0.017890
4.10856 7.11510 3.47489 -0.089475 0.020112 -0.028573
6.36813 6.80684 2.66622 0.032275 0.055742 -0.055314
5.98390 7.03552 5.04180 -0.019763 -0.018924 0.019102
2.84586 6.96160 5.85605 0.036805 -0.128321 -0.011392
-----------------------------------------------------------------------------------
total drift: 0.018063 0.004724 -0.032209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3638753612 eV
energy without entropy= -90.3899307568 energy(sigma->0) = -90.37256049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.974 0.005 4.215
2 1.233 2.978 0.005 4.216
3 1.235 2.978 0.005 4.217
4 1.244 2.947 0.010 4.202
5 0.671 0.958 0.308 1.937
6 0.670 0.960 0.312 1.942
7 0.674 0.960 0.299 1.933
8 0.687 0.975 0.203 1.864
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 0.152
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 0.152 0.001 0.000 0.153
16 0.152 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 159.341
User time (sec): 158.449
System time (sec): 0.892
Elapsed time (sec): 159.522
Maximum memory used (kb): 890900.
Average memory used (kb): N/A
Minor page faults: 170881
Major page faults: 0
Voluntary context switches: 4001