iterations/neb0_image08_iter272_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 09:11:56
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 0.474 0.216 0.493- 6 1.64 5 1.65
2 0.588 0.454 0.428- 8 1.64 6 1.64
3 0.315 0.352 0.669- 5 1.65 7 1.65
4 0.365 0.574 0.523- 7 1.64 8 1.65
5 0.333 0.216 0.578- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.613 0.294 0.453- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.298 0.516 0.661- 13 1.48 14 1.49 4 1.64 3 1.65
8 0.508 0.596 0.444- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.335 0.101 0.673- 5 1.49
10 0.221 0.207 0.479- 5 1.50
11 0.664 0.235 0.327- 6 1.49
12 0.711 0.278 0.565- 6 1.49
13 0.154 0.551 0.659- 7 1.48
14 0.368 0.573 0.779- 7 1.49
15 0.315 0.918 0.475- 18 0.75
16 0.475 0.651 0.311- 8 1.48
17 0.595 0.689 0.522- 8 1.48
18 0.280 0.853 0.490- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.473820200 0.216287510 0.493474880
0.587543980 0.454445030 0.427569890
0.315328570 0.352132430 0.669283810
0.364683740 0.574400340 0.522999250
0.332877540 0.216001630 0.578462230
0.612762680 0.294433320 0.453498770
0.297949580 0.515997700 0.661198040
0.508105470 0.596497780 0.444476320
0.334806630 0.100706700 0.672744470
0.221363360 0.206682660 0.479240360
0.663537400 0.234581180 0.327141300
0.710958590 0.277743020 0.564626030
0.153649010 0.550505120 0.659139010
0.367833630 0.572565940 0.779488220
0.314689200 0.917550500 0.475306680
0.475170700 0.650768290 0.310862100
0.594626900 0.688693810 0.521979140
0.280378990 0.852524920 0.489567270
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)
0.47382020 0.21628751 0.49347488
0.58754398 0.45444503 0.42756989
0.31532857 0.35213243 0.66928381
0.36468374 0.57440034 0.52299925
0.33287754 0.21600163 0.57846223
0.61276268 0.29443332 0.45349877
0.29794958 0.51599770 0.66119804
0.50810547 0.59649778 0.44447632
0.33480663 0.10070670 0.67274447
0.22136336 0.20668266 0.47924036
0.66353740 0.23458118 0.32714130
0.71095859 0.27774302 0.56462603
0.15364901 0.55050512 0.65913901
0.36783363 0.57256594 0.77948822
0.31468920 0.91755050 0.47530668
0.47517070 0.65076829 0.31086210
0.59462690 0.68869381 0.52197914
0.28037899 0.85252492 0.48956727
position of ions in cartesian coordinates (Angst):
4.73820200 2.16287510 4.93474880
5.87543980 4.54445030 4.27569890
3.15328570 3.52132430 6.69283810
3.64683740 5.74400340 5.22999250
3.32877540 2.16001630 5.78462230
6.12762680 2.94433320 4.53498770
2.97949580 5.15997700 6.61198040
5.08105470 5.96497780 4.44476320
3.34806630 1.00706700 6.72744470
2.21363360 2.06682660 4.79240360
6.63537400 2.34581180 3.27141300
7.10958590 2.77743020 5.64626030
1.53649010 5.50505120 6.59139010
3.67833630 5.72565940 7.79488220
3.14689200 9.17550500 4.75306680
4.75170700 6.50768290 3.10862100
5.94626900 6.88693810 5.21979140
2.80378990 8.52524920 4.89567270
--------------------------------------------------------------------------------------------------------
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 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3741061E+03 (-0.1428243E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -2866.44342578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06997254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00151605
eigenvalues EBANDS = -267.23972236
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.10613346 eV
energy without entropy = 374.10461741 energy(sigma->0) = 374.10562811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3708475E+03 (-0.3593950E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -2866.44342578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06997254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00866071
eigenvalues EBANDS = -638.09437177
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.25862871 eV
energy without entropy = 3.24996800 energy(sigma->0) = 3.25574180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9980308E+02 (-0.9949048E+02)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -2866.44342578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06997254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01397616
eigenvalues EBANDS = -737.90276978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.54445385 eV
energy without entropy = -96.55843001 energy(sigma->0) = -96.54911257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4683339E+01 (-0.4670976E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -2866.44342578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06997254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01675326
eigenvalues EBANDS = -742.58888576
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22779274 eV
energy without entropy = -101.24454599 energy(sigma->0) = -101.23337716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9286902E-01 (-0.9282205E-01)
number of electron 49.9999865 magnetization
augmentation part 2.7013475 magnetization
Broyden mixing:
rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01
rms(prec ) = 0.27723E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -2866.44342578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.06997254
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01649301
eigenvalues EBANDS = -742.68149454
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32066176 eV
energy without entropy = -101.33715477 energy(sigma->0) = -101.32615943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8665731E+01 (-0.3088957E+01)
number of electron 49.9999887 magnetization
augmentation part 2.1321405 magnetization
Broyden mixing:
rms(total) = 0.11873E+01 rms(broyden)= 0.11869E+01
rms(prec ) = 0.13194E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1899
1.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -2968.22446268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90984110
PAW double counting = 3155.23799529 -3093.62948905
entropy T*S EENTRO = 0.01850298
eigenvalues EBANDS = -637.59544445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65493061 eV
energy without entropy = -92.67343358 energy(sigma->0) = -92.66109827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8656039E+00 (-0.1698403E+00)
number of electron 49.9999889 magnetization
augmentation part 2.0473001 magnetization
Broyden mixing:
rms(total) = 0.47964E+00 rms(broyden)= 0.47958E+00
rms(prec ) = 0.58293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
1.1116 1.4482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -2994.43122365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.08740142
PAW double counting = 4865.14314827 -4803.66059151
entropy T*S EENTRO = 0.01601360
eigenvalues EBANDS = -612.57220108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78932672 eV
energy without entropy = -91.80534032 energy(sigma->0) = -91.79466459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3743801E+00 (-0.5458996E-01)
number of electron 49.9999888 magnetization
augmentation part 2.0654236 magnetization
Broyden mixing:
rms(total) = 0.16103E+00 rms(broyden)= 0.16102E+00
rms(prec ) = 0.21923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1905 1.1133 1.1133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3010.06305249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40150116
PAW double counting = 5641.90029373 -5580.43087923
entropy T*S EENTRO = 0.01420801
eigenvalues EBANDS = -597.86514398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41494658 eV
energy without entropy = -91.42915459 energy(sigma->0) = -91.41968258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.7917083E-01 (-0.1296404E-01)
number of electron 49.9999888 magnetization
augmentation part 2.0680089 magnetization
Broyden mixing:
rms(total) = 0.42037E-01 rms(broyden)= 0.42016E-01
rms(prec ) = 0.84352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5895
2.4584 1.0995 1.0995 1.7004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3025.56533548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39245023
PAW double counting = 5935.27228626 -5873.85513066
entropy T*S EENTRO = 0.01404109
eigenvalues EBANDS = -583.22221341
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33577575 eV
energy without entropy = -91.34981685 energy(sigma->0) = -91.34045612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8221083E-02 (-0.4603434E-02)
number of electron 49.9999888 magnetization
augmentation part 2.0570069 magnetization
Broyden mixing:
rms(total) = 0.30626E-01 rms(broyden)= 0.30614E-01
rms(prec ) = 0.52854E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6631
2.5095 2.5095 0.9550 1.1708 1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3035.57918783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79079492
PAW double counting = 5950.42279720 -5889.02178990
entropy T*S EENTRO = 0.01441873
eigenvalues EBANDS = -573.58271400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32755467 eV
energy without entropy = -91.34197339 energy(sigma->0) = -91.33236091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5030087E-02 (-0.1508101E-02)
number of electron 49.9999888 magnetization
augmentation part 2.0653556 magnetization
Broyden mixing:
rms(total) = 0.15896E-01 rms(broyden)= 0.15886E-01
rms(prec ) = 0.30327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
2.8724 2.0260 2.0260 0.9409 1.1510 1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3036.52859421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67827333
PAW double counting = 5863.27282411 -5801.82154652
entropy T*S EENTRO = 0.01438081
eigenvalues EBANDS = -572.57604850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33258476 eV
energy without entropy = -91.34696556 energy(sigma->0) = -91.33737836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2841103E-02 (-0.3063273E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0651869 magnetization
Broyden mixing:
rms(total) = 0.11193E-01 rms(broyden)= 0.11192E-01
rms(prec ) = 0.18895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8400
3.8689 2.5293 2.1529 1.1689 1.1689 0.9338 1.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3039.66792756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79100684
PAW double counting = 5888.12967676 -5826.67818195
entropy T*S EENTRO = 0.01435017
eigenvalues EBANDS = -569.55247633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33542586 eV
energy without entropy = -91.34977603 energy(sigma->0) = -91.34020925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3804400E-02 (-0.2778407E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0610828 magnetization
Broyden mixing:
rms(total) = 0.59294E-02 rms(broyden)= 0.59233E-02
rms(prec ) = 0.95724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8828
4.4932 2.5848 2.0983 1.6403 1.1505 1.1505 0.9722 0.9722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.53262163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81997602
PAW double counting = 5893.05054223 -5831.60375887
entropy T*S EENTRO = 0.01442916
eigenvalues EBANDS = -567.71592339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33923026 eV
energy without entropy = -91.35365942 energy(sigma->0) = -91.34403998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3301978E-02 (-0.1008514E-03)
number of electron 49.9999888 magnetization
augmentation part 2.0631528 magnetization
Broyden mixing:
rms(total) = 0.29386E-02 rms(broyden)= 0.29359E-02
rms(prec ) = 0.49393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9778
5.7425 2.7089 2.3983 1.7695 1.1193 1.1193 0.9194 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.59929772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79805261
PAW double counting = 5889.83096466 -5828.37988326
entropy T*S EENTRO = 0.01447477
eigenvalues EBANDS = -567.63496952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34253224 eV
energy without entropy = -91.35700701 energy(sigma->0) = -91.34735716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1219242E-02 (-0.1728000E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0626761 magnetization
Broyden mixing:
rms(total) = 0.17665E-02 rms(broyden)= 0.17660E-02
rms(prec ) = 0.30495E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9663
6.1236 2.7650 2.1402 2.1402 0.9542 0.9542 1.1586 1.1586 1.1340 1.1340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.88951544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80874353
PAW double counting = 5893.67846014 -5832.23022828
entropy T*S EENTRO = 0.01446602
eigenvalues EBANDS = -567.35380367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34375148 eV
energy without entropy = -91.35821750 energy(sigma->0) = -91.34857348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.1039333E-02 (-0.1564061E-04)
number of electron 49.9999888 magnetization
augmentation part 2.0627431 magnetization
Broyden mixing:
rms(total) = 0.10881E-02 rms(broyden)= 0.10869E-02
rms(prec ) = 0.17924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0409
6.9224 3.2909 2.5516 1.9950 1.4258 1.1569 1.1569 0.9529 0.9529 1.0224
1.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.79112657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80036743
PAW double counting = 5889.72785556 -5828.27820234
entropy T*S EENTRO = 0.01442244
eigenvalues EBANDS = -567.44623355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34479081 eV
energy without entropy = -91.35921325 energy(sigma->0) = -91.34959829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3545669E-03 (-0.2989459E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0626420 magnetization
Broyden mixing:
rms(total) = 0.10145E-02 rms(broyden)= 0.10144E-02
rms(prec ) = 0.13880E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0111
7.1159 3.4443 2.5746 2.0618 1.7079 1.1477 1.1477 0.9165 0.9488 0.9488
1.0600 1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.82982549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80260718
PAW double counting = 5891.07558571 -5829.62652458
entropy T*S EENTRO = 0.01443466
eigenvalues EBANDS = -567.40954907
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34514538 eV
energy without entropy = -91.35958003 energy(sigma->0) = -91.34995693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1467110E-03 (-0.2093867E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0626694 magnetization
Broyden mixing:
rms(total) = 0.45856E-03 rms(broyden)= 0.45812E-03
rms(prec ) = 0.65485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0886
7.4630 4.1990 2.5414 2.5414 1.7712 1.1142 1.1142 1.1519 1.1519 1.1847
0.9932 0.9626 0.9626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.79922524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80111720
PAW double counting = 5889.98546574 -5828.53615718
entropy T*S EENTRO = 0.01445134
eigenvalues EBANDS = -567.43907018
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34529209 eV
energy without entropy = -91.35974343 energy(sigma->0) = -91.35010920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.1107527E-03 (-0.1236260E-05)
number of electron 49.9999888 magnetization
augmentation part 2.0626429 magnetization
Broyden mixing:
rms(total) = 0.31146E-03 rms(broyden)= 0.31130E-03
rms(prec ) = 0.41521E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0499
7.6244 4.4420 2.6545 2.5011 1.8773 1.0872 1.0872 1.1572 1.1572 1.2631
0.9684 0.9684 0.9553 0.9553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.77644232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80011289
PAW double counting = 5889.76573949 -5828.31642632
entropy T*S EENTRO = 0.01444902
eigenvalues EBANDS = -567.46096183
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34540284 eV
energy without entropy = -91.35985186 energy(sigma->0) = -91.35021918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2037045E-04 (-0.2173337E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0625910 magnetization
Broyden mixing:
rms(total) = 0.17315E-03 rms(broyden)= 0.17311E-03
rms(prec ) = 0.24836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1145
7.8600 4.7485 2.7037 2.7037 1.7835 1.7835 1.1297 1.1297 1.5853 1.1610
1.1610 1.1435 0.9282 0.9483 0.9483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.78856183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80093498
PAW double counting = 5890.18750354 -5828.73836473
entropy T*S EENTRO = 0.01444785
eigenvalues EBANDS = -567.44950925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34542321 eV
energy without entropy = -91.35987106 energy(sigma->0) = -91.35023916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.1962745E-04 (-0.3534429E-06)
number of electron 49.9999888 magnetization
augmentation part 2.0625411 magnetization
Broyden mixing:
rms(total) = 0.15735E-03 rms(broyden)= 0.15722E-03
rms(prec ) = 0.20298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0542
7.9425 4.9584 2.9980 2.6172 2.1193 1.8938 1.1355 1.1355 1.1636 1.1636
1.1175 1.1175 0.9393 0.9393 0.8133 0.8133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.79484711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80129774
PAW double counting = 5890.21995496 -5828.77094145
entropy T*S EENTRO = 0.01444338
eigenvalues EBANDS = -567.44347658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34544284 eV
energy without entropy = -91.35988622 energy(sigma->0) = -91.35025730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.9253840E-06 (-0.6775944E-07)
number of electron 49.9999888 magnetization
augmentation part 2.0625411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1074.99297503
-Hartree energ DENC = -3041.79398603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80124049
PAW double counting = 5890.25973836 -5828.81068834
entropy T*S EENTRO = 0.01444352
eigenvalues EBANDS = -567.44431799
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34544376 eV
energy without entropy = -91.35988728 energy(sigma->0) = -91.35025827
--------------------------------------------------------------------------------------------------------
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 -79.7120 2 -79.7707 3 -79.7121 4 -79.7614 5 -93.1534
6 -93.1671 7 -93.1691 8 -93.1680 9 -39.6517 10 -39.6248
11 -39.6409 12 -39.6274 13 -39.7491 14 -39.7165 15 -40.4591
16 -39.7182 17 -39.7094 18 -40.4589
E-fermi : -5.7017 XC(G=0): -2.5958 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3351 2.00000
2 -23.8127 2.00000
3 -23.8043 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
13.684 -16.767 -0.037 -0.022 0.001 0.047 0.027 -0.001
-16.767 20.575 0.048 0.028 -0.001 -0.060 -0.035 0.001
-0.037 0.048 -10.250 0.009 -0.037 12.662 -0.012 0.049
-0.022 0.028 0.009 -10.253 0.060 -0.012 12.665 -0.080
0.001 -0.001 -0.037 0.060 -10.357 0.049 -0.080 12.805
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-0.001 0.001 0.049 -0.080 12.805 -0.066 0.108 -15.753
total augmentation occupancy for first ion, spin component: 1
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0.130 0.122 2.253 -0.024 0.072 0.273 -0.014 0.050
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-0.001 -0.001 0.050 -0.082 0.423 0.014 -0.023 0.080
------------------------ 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 258.22763 1240.93912 -424.17587 -59.58611 -71.36314 -693.12044
Hartree 926.99773 1684.49507 430.29114 -46.13412 -46.87133 -450.79402
E(xc) -204.49114 -203.89457 -204.93553 0.04387 -0.07634 -0.59819
Local -1761.66046 -3480.97972 -599.86343 107.42603 115.11345 1120.85372
n-local 14.76870 13.62701 15.66491 -0.47124 0.08513 0.91049
augment 7.54653 6.97553 8.04504 0.02788 0.08107 0.73164
Kinetic 747.91646 728.45940 764.44055 -1.21253 3.18338 21.89567
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1615069 -2.8451040 -3.0001356 0.0937694 0.1522200 -0.1211334
in kB -5.0652947 -4.5583611 -4.8067492 0.1502351 0.2438834 -0.1940772
external PRESSURE = -4.8101350 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
-----------------------------------------------------------------------------------------------
-.326E+02 0.181E+03 0.636E+02 0.328E+02 -.196E+03 -.725E+02 -.259E+00 0.154E+02 0.892E+01 0.332E-04 -.323E-03 -.171E-03
-.165E+03 -.513E+02 0.110E+03 0.176E+03 0.546E+02 -.119E+03 -.109E+02 -.334E+01 0.866E+01 0.273E-03 0.789E-04 -.295E-03
0.941E+02 0.545E+02 -.187E+03 -.941E+02 -.598E+02 0.206E+03 -.264E-01 0.534E+01 -.195E+02 -.133E-03 -.907E-04 0.344E-03
0.108E+03 -.146E+03 0.495E+02 -.122E+03 0.153E+03 -.617E+02 0.148E+02 -.715E+01 0.121E+02 0.408E-04 0.231E-03 0.286E-04
0.110E+03 0.139E+03 -.172E+02 -.113E+03 -.142E+03 0.171E+02 0.247E+01 0.239E+01 0.445E-02 0.202E-03 -.379E-05 -.701E-05
-.163E+03 0.846E+02 0.392E+02 0.166E+03 -.866E+02 -.394E+02 -.320E+01 0.180E+01 0.172E+00 -.348E-03 0.652E-03 -.123E-03
0.101E+03 -.958E+02 -.132E+03 -.102E+03 0.978E+02 0.134E+03 0.117E+01 -.220E+01 -.216E+01 -.227E-04 -.731E-04 0.267E-03
-.663E+02 -.154E+03 0.740E+02 0.674E+02 0.158E+03 -.750E+02 -.131E+01 -.326E+01 0.105E+01 0.497E-03 -.594E-03 -.198E-03
0.868E+01 0.399E+02 -.324E+02 -.864E+01 -.423E+02 0.344E+02 -.437E-01 0.246E+01 -.202E+01 -.395E-05 -.412E-04 0.220E-04
0.437E+02 0.167E+02 0.283E+02 -.460E+02 -.169E+02 -.303E+02 0.233E+01 0.200E+00 0.208E+01 0.827E-06 -.786E-05 0.321E-05
-.283E+02 0.241E+02 0.413E+02 0.293E+02 -.253E+02 -.440E+02 -.109E+01 0.129E+01 0.272E+01 -.201E-04 0.153E-04 -.309E-04
-.435E+02 0.134E+02 -.286E+02 0.456E+02 -.137E+02 0.309E+02 -.207E+01 0.366E+00 -.234E+01 -.436E-05 0.344E-04 0.147E-04
0.497E+02 -.180E+02 -.118E+02 -.528E+02 0.187E+02 0.118E+02 0.312E+01 -.745E+00 0.446E-01 -.719E-05 -.275E-05 0.537E-04
-.989E+01 -.248E+02 -.484E+02 0.114E+02 0.260E+02 0.510E+02 -.150E+01 -.121E+01 -.255E+01 0.349E-05 0.238E-04 0.559E-04
0.187E+00 -.143E+02 0.102E+02 0.217E+01 0.187E+02 -.112E+02 -.232E+01 -.439E+01 0.975E+00 0.288E-04 -.263E-04 0.236E-04
0.293E+01 -.273E+02 0.475E+02 -.366E+01 0.285E+02 -.506E+02 0.735E+00 -.120E+01 0.293E+01 0.325E-04 0.169E-05 -.347E-04
-.339E+02 -.380E+02 -.160E+02 0.358E+02 0.400E+02 0.177E+02 -.188E+01 -.199E+01 -.167E+01 -.192E-04 -.664E-05 -.157E-04
0.216E+02 0.836E+01 0.863E+00 -.240E+02 -.128E+02 0.990E-01 0.234E+01 0.442E+01 -.963E+00 0.617E-04 0.364E-04 0.178E-04
-----------------------------------------------------------------------------------------------
-.238E+01 -.818E+01 -.854E+01 0.107E-13 0.156E-12 0.399E-13 0.238E+01 0.815E+01 0.854E+01 0.613E-03 -.960E-04 -.450E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73820 2.16288 4.93475 -0.047246 0.097619 0.050795
5.87544 4.54445 4.27570 0.032675 -0.110592 -0.001173
3.15329 3.52132 6.69284 0.023571 0.091945 -0.065810
3.64684 5.74400 5.22999 0.104360 0.048406 -0.064919
3.32878 2.16002 5.78462 -0.044608 -0.074100 -0.014044
6.12763 2.94433 4.53499 0.051402 -0.101232 -0.035983
2.97950 5.15998 6.61198 0.003234 -0.185009 0.078761
5.08105 5.96498 4.44476 -0.127757 -0.023488 0.050285
3.34807 1.00707 6.72744 -0.008661 0.069553 -0.059024
2.21363 2.06683 4.79240 0.062052 -0.009521 0.089027
6.63537 2.34581 3.27141 -0.028348 0.019803 0.026621
7.10959 2.77743 5.64626 -0.035746 0.057961 -0.025757
1.53649 5.50505 6.59139 -0.036378 0.014073 -0.009183
3.67834 5.72566 7.79488 0.004176 0.036084 0.037679
3.14689 9.17550 4.75307 0.034604 0.055578 -0.029946
4.75171 6.50768 3.10862 0.007828 0.015291 -0.101346
5.94627 6.88694 5.21979 0.042043 0.067364 0.074443
2.80379 8.52525 4.89567 -0.037200 -0.069737 -0.000426
-----------------------------------------------------------------------------------
total drift: 0.003372 -0.031106 0.002325
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3454437647 eV
energy without entropy= -91.3598872818 energy(sigma->0) = -91.35025827
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.214
2 1.233 2.983 0.004 4.220
3 1.237 2.969 0.005 4.211
4 1.237 2.970 0.005 4.213
5 0.672 0.951 0.304 1.926
6 0.670 0.952 0.308 1.930
7 0.674 0.958 0.304 1.936
8 0.673 0.958 0.308 1.939
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.153 0.001 0.000 0.154
17 0.153 0.001 0.000 0.153
18 0.157 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.72 1.24 26.13
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): 157.482
User time (sec): 156.610
System time (sec): 0.872
Elapsed time (sec): 157.614
Maximum memory used (kb): 897212.
Average memory used (kb): N/A
Minor page faults: 167284
Major page faults: 0
Voluntary context switches: 2148