./iterations/neb0_image08_iter269_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 09:03:28
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 0.218 0.494- 6 1.64 5 1.64
2 0.588 0.455 0.427- 8 1.64 6 1.64
3 0.316 0.352 0.670- 5 1.65 7 1.65
4 0.366 0.574 0.525- 7 1.64 8 1.65
5 0.333 0.216 0.578- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.613 0.295 0.453- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.299 0.516 0.662- 13 1.49 14 1.49 4 1.64 3 1.65
8 0.509 0.597 0.445- 16 1.48 17 1.48 2 1.64 4 1.65
9 0.334 0.100 0.671- 5 1.49
10 0.221 0.208 0.479- 5 1.49
11 0.663 0.233 0.327- 6 1.49
12 0.711 0.278 0.565- 6 1.49
13 0.154 0.551 0.658- 7 1.49
14 0.368 0.572 0.782- 7 1.49
15 0.314 0.916 0.475- 18 0.74
16 0.474 0.652 0.312- 8 1.48
17 0.595 0.688 0.523- 8 1.48
18 0.279 0.852 0.486- 15 0.74
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)
0.473602460 0.218307400 0.493604010
0.587997430 0.454729540 0.426515280
0.315709100 0.351940720 0.669988090
0.365720110 0.573779970 0.524782880
0.332593010 0.216371130 0.578090050
0.613032090 0.294785590 0.453249490
0.298710840 0.515886380 0.662256300
0.508698810 0.596666830 0.444881690
0.334243810 0.099734460 0.670602570
0.221183580 0.208010550 0.478895160
0.663488720 0.233424030 0.327346140
0.710904250 0.278351140 0.564817440
0.154380200 0.551271010 0.658343430
0.368010390 0.571751070 0.781714190
0.314054830 0.916077810 0.474686300
0.473676100 0.651595560 0.311962080
0.595246560 0.688123060 0.523387710
0.278833910 0.851711620 0.485934910
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)
0.47360246 0.21830740 0.49360401
0.58799743 0.45472954 0.42651528
0.31570910 0.35194072 0.66998809
0.36572011 0.57377997 0.52478288
0.33259301 0.21637113 0.57809005
0.61303209 0.29478559 0.45324949
0.29871084 0.51588638 0.66225630
0.50869881 0.59666683 0.44488169
0.33424381 0.09973446 0.67060257
0.22118358 0.20801055 0.47889516
0.66348872 0.23342403 0.32734614
0.71090425 0.27835114 0.56481744
0.15438020 0.55127101 0.65834343
0.36801039 0.57175107 0.78171419
0.31405483 0.91607781 0.47468630
0.47367610 0.65159556 0.31196208
0.59524656 0.68812306 0.52338771
0.27883391 0.85171162 0.48593491
position of ions in cartesian coordinates (Angst):
4.73602460 2.18307400 4.93604010
5.87997430 4.54729540 4.26515280
3.15709100 3.51940720 6.69988090
3.65720110 5.73779970 5.24782880
3.32593010 2.16371130 5.78090050
6.13032090 2.94785590 4.53249490
2.98710840 5.15886380 6.62256300
5.08698810 5.96666830 4.44881690
3.34243810 0.99734460 6.70602570
2.21183580 2.08010550 4.78895160
6.63488720 2.33424030 3.27346140
7.10904250 2.78351140 5.64817440
1.54380200 5.51271010 6.58343430
3.68010390 5.71751070 7.81714190
3.14054830 9.16077810 4.74686300
4.73676100 6.51595560 3.11962080
5.95246560 6.88123060 5.23387710
2.78833910 8.51711620 4.85934910
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1346
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3742476E+03 (-0.1428329E+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 = 1077.37453725
-Hartree energ DENC = -2868.51568709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07805806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00277946
eigenvalues EBANDS = -267.41687191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.24763377 eV
energy without entropy = 374.24485430 energy(sigma->0) = 374.24670728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3701823E+03 (-0.3578791E+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 = 1077.37453725
-Hartree energ DENC = -2868.51568709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07805806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00214867
eigenvalues EBANDS = -637.59850829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.06536660 eV
energy without entropy = 4.06321793 energy(sigma->0) = 4.06465038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1007792E+03 (-0.1004526E+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 = 1077.37453725
-Hartree energ DENC = -2868.51568709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07805806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01476469
eigenvalues EBANDS = -738.39029949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71380858 eV
energy without entropy = -96.72857327 energy(sigma->0) = -96.71873015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4546812E+01 (-0.4534159E+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 = 1077.37453725
-Hartree energ DENC = -2868.51568709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07805806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01743165
eigenvalues EBANDS = -742.93977877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26062090 eV
energy without entropy = -101.27805255 energy(sigma->0) = -101.26643145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8772995E-01 (-0.8768276E-01)
number of electron 49.9999873 magnetization
augmentation part 2.7041525 magnetization
Broyden mixing:
rms(total) = 0.22730E+01 rms(broyden)= 0.22720E+01
rms(prec ) = 0.27764E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -2868.51568709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.07805806
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01711107
eigenvalues EBANDS = -743.02718814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.34835085 eV
energy without entropy = -101.36546192 energy(sigma->0) = -101.35405454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) : 0.8691229E+01 (-0.3100933E+01)
number of electron 49.9999892 magnetization
augmentation part 2.1348145 magnetization
Broyden mixing:
rms(total) = 0.11894E+01 rms(broyden)= 0.11890E+01
rms(prec ) = 0.13216E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
1.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -2970.55715195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.92633243
PAW double counting = 3157.79621331 -3096.19232590
entropy T*S EENTRO = 0.01979563
eigenvalues EBANDS = -637.65967377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.65712181 eV
energy without entropy = -92.67691744 energy(sigma->0) = -92.66372035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8675290E+00 (-0.1714387E+00)
number of electron 49.9999895 magnetization
augmentation part 2.0494124 magnetization
Broyden mixing:
rms(total) = 0.47967E+00 rms(broyden)= 0.47960E+00
rms(prec ) = 0.58304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1117 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -2996.92940267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.11031196
PAW double counting = 4872.74858091 -4811.27189462
entropy T*S EENTRO = 0.01708730
eigenvalues EBANDS = -612.47396417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78959283 eV
energy without entropy = -91.80668013 energy(sigma->0) = -91.79528860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3750313E+00 (-0.5390804E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0674842 magnetization
Broyden mixing:
rms(total) = 0.16211E+00 rms(broyden)= 0.16210E+00
rms(prec ) = 0.22049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.1949 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3012.55505017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42069006
PAW double counting = 5645.86810430 -5584.40517095
entropy T*S EENTRO = 0.01499134
eigenvalues EBANDS = -597.76781455
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41456153 eV
energy without entropy = -91.42955286 energy(sigma->0) = -91.41955864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8023078E-01 (-0.1318923E-01)
number of electron 49.9999894 magnetization
augmentation part 2.0700526 magnetization
Broyden mixing:
rms(total) = 0.42103E-01 rms(broyden)= 0.42082E-01
rms(prec ) = 0.84392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5953
2.4614 1.0987 1.0987 1.7226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3028.15123812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41890688
PAW double counting = 5944.54929772 -5883.13870480
entropy T*S EENTRO = 0.01480784
eigenvalues EBANDS = -583.03708870
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33433074 eV
energy without entropy = -91.34913858 energy(sigma->0) = -91.33926669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8061723E-02 (-0.4629965E-02)
number of electron 49.9999894 magnetization
augmentation part 2.0590774 magnetization
Broyden mixing:
rms(total) = 0.30597E-01 rms(broyden)= 0.30585E-01
rms(prec ) = 0.52709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6649
2.5092 2.5092 0.9585 1.1738 1.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3038.21617989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81607163
PAW double counting = 5957.75707575 -5896.36204614
entropy T*S EENTRO = 0.01528306
eigenvalues EBANDS = -573.34616189
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32626902 eV
energy without entropy = -91.34155209 energy(sigma->0) = -91.33136338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.5031294E-02 (-0.1539415E-02)
number of electron 49.9999894 magnetization
augmentation part 2.0674821 magnetization
Broyden mixing:
rms(total) = 0.15926E-01 rms(broyden)= 0.15917E-01
rms(prec ) = 0.30363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
2.8628 2.0049 2.0049 0.9427 1.1515 1.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3039.09020647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70199354
PAW double counting = 5871.79166066 -5810.34604424
entropy T*S EENTRO = 0.01521603
eigenvalues EBANDS = -572.41360828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33130032 eV
energy without entropy = -91.34651635 energy(sigma->0) = -91.33637233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.2779784E-02 (-0.3047024E-03)
number of electron 49.9999894 magnetization
augmentation part 2.0673637 magnetization
Broyden mixing:
rms(total) = 0.11396E-01 rms(broyden)= 0.11395E-01
rms(prec ) = 0.19152E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8396
3.8639 2.5278 2.1547 1.1706 1.1706 0.9355 1.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3042.19883234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.81312630
PAW double counting = 5895.76061334 -5834.31496214
entropy T*S EENTRO = 0.01518691
eigenvalues EBANDS = -569.41890062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33408010 eV
energy without entropy = -91.34926701 energy(sigma->0) = -91.33914240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3841368E-02 (-0.3043740E-03)
number of electron 49.9999894 magnetization
augmentation part 2.0630141 magnetization
Broyden mixing:
rms(total) = 0.62504E-02 rms(broyden)= 0.62439E-02
rms(prec ) = 0.98744E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8713
4.4693 2.5680 2.1361 1.5600 1.1456 1.1456 0.9730 0.9730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.13703967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84557280
PAW double counting = 5902.12565095 -5840.68519993
entropy T*S EENTRO = 0.01527415
eigenvalues EBANDS = -567.51186821
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33792147 eV
energy without entropy = -91.35319562 energy(sigma->0) = -91.34301285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.3129431E-02 (-0.9773555E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0650620 magnetization
Broyden mixing:
rms(total) = 0.27317E-02 rms(broyden)= 0.27291E-02
rms(prec ) = 0.48170E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
5.7541 2.7077 2.4282 1.7563 1.1185 1.1185 0.9266 1.0299 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.17085645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82358258
PAW double counting = 5898.50472941 -5837.05975085
entropy T*S EENTRO = 0.01530040
eigenvalues EBANDS = -567.46374443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34105090 eV
energy without entropy = -91.35635130 energy(sigma->0) = -91.34615103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1448593E-02 (-0.1785346E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0647519 magnetization
Broyden mixing:
rms(total) = 0.16221E-02 rms(broyden)= 0.16218E-02
rms(prec ) = 0.28914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9900
6.2056 2.7826 2.1836 2.1836 0.9623 0.9623 1.1772 1.1772 1.1327 1.1327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.45941146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83247842
PAW double counting = 5901.54549400 -5840.10317858
entropy T*S EENTRO = 0.01529380
eigenvalues EBANDS = -567.18286412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34249949 eV
energy without entropy = -91.35779329 energy(sigma->0) = -91.34759743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.1040804E-02 (-0.1360353E-04)
number of electron 49.9999894 magnetization
augmentation part 2.0649154 magnetization
Broyden mixing:
rms(total) = 0.10428E-02 rms(broyden)= 0.10421E-02
rms(prec ) = 0.16915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0565
6.9606 3.3329 2.5444 2.0632 1.5110 0.9481 0.9481 1.1309 1.1309 1.0256
1.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.35304559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82344774
PAW double counting = 5897.54266337 -5836.09892841
entropy T*S EENTRO = 0.01525035
eigenvalues EBANDS = -567.28261619
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34354030 eV
energy without entropy = -91.35879064 energy(sigma->0) = -91.34862374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.3282541E-03 (-0.2721672E-05)
number of electron 49.9999894 magnetization
augmentation part 2.0647658 magnetization
Broyden mixing:
rms(total) = 0.86029E-03 rms(broyden)= 0.86016E-03
rms(prec ) = 0.11992E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0186
7.1288 3.4147 2.5302 2.1718 1.6423 1.1417 1.1417 0.9726 0.9726 0.9213
1.0928 1.0928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.39230099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82591160
PAW double counting = 5898.96433153 -5837.52120365
entropy T*S EENTRO = 0.01525981
eigenvalues EBANDS = -567.24555529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34386855 eV
energy without entropy = -91.35912836 energy(sigma->0) = -91.34895515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1437714E-03 (-0.1879640E-05)
number of electron 49.9999894 magnetization
augmentation part 2.0647459 magnetization
Broyden mixing:
rms(total) = 0.42106E-03 rms(broyden)= 0.42065E-03
rms(prec ) = 0.60938E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1115
7.4969 4.2987 2.5630 2.5630 1.7639 1.1261 1.1261 1.2903 1.1573 1.1573
0.9815 0.9628 0.9628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.36442756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82470520
PAW double counting = 5898.17435236 -5836.73103986
entropy T*S EENTRO = 0.01527929
eigenvalues EBANDS = -567.27257020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34401232 eV
energy without entropy = -91.35929161 energy(sigma->0) = -91.34910542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.9403518E-04 (-0.1147656E-05)
number of electron 49.9999894 magnetization
augmentation part 2.0647182 magnetization
Broyden mixing:
rms(total) = 0.36334E-03 rms(broyden)= 0.36324E-03
rms(prec ) = 0.47821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0477
7.6252 4.4232 2.6489 2.4634 1.8983 1.1147 1.1147 1.1483 1.1483 1.1931
0.9501 0.9501 0.9945 0.9945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.34926539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82416852
PAW double counting = 5898.20179065 -5836.75850919
entropy T*S EENTRO = 0.01527584
eigenvalues EBANDS = -567.28725523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34410636 eV
energy without entropy = -91.35938220 energy(sigma->0) = -91.34919830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1299009E-04 (-0.2200198E-06)
number of electron 49.9999894 magnetization
augmentation part 2.0646498 magnetization
Broyden mixing:
rms(total) = 0.17209E-03 rms(broyden)= 0.17199E-03
rms(prec ) = 0.24829E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0958
7.7901 4.7116 2.7170 2.7170 1.6590 1.6590 1.2383 1.2383 1.2011 1.2011
1.2288 1.2288 0.9382 0.9547 0.9547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.36487281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82514198
PAW double counting = 5898.60269268 -5837.15961797
entropy T*S EENTRO = 0.01527114
eigenvalues EBANDS = -567.27242282
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34411935 eV
energy without entropy = -91.35939049 energy(sigma->0) = -91.34920973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.2044004E-04 (-0.3591775E-06)
number of electron 49.9999894 magnetization
augmentation part 2.0646305 magnetization
Broyden mixing:
rms(total) = 0.15856E-03 rms(broyden)= 0.15844E-03
rms(prec ) = 0.20265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0648
7.9565 4.9758 2.9926 2.6340 1.9944 1.9944 1.1946 1.1946 1.1493 1.1493
1.1053 1.1053 0.9321 0.9321 0.8637 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.36336137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82499481
PAW double counting = 5898.30151736 -5836.85847785
entropy T*S EENTRO = 0.01526608
eigenvalues EBANDS = -567.27376726
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34413979 eV
energy without entropy = -91.35940587 energy(sigma->0) = -91.34922848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.1768473E-05 (-0.8448469E-07)
number of electron 49.9999894 magnetization
augmentation part 2.0646305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1077.37453725
-Hartree energ DENC = -3044.36560653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82513383
PAW double counting = 5898.42616072 -5836.98313317
entropy T*S EENTRO = 0.01526567
eigenvalues EBANDS = -567.27165053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34414156 eV
energy without entropy = -91.35940722 energy(sigma->0) = -91.34923011
--------------------------------------------------------------------------------------------------------
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 -79.7103 2 -79.7722 3 -79.6840 4 -79.7485 5 -93.1463
6 -93.1696 7 -93.1397 8 -93.1864 9 -39.6640 10 -39.6305
11 -39.6471 12 -39.6280 13 -39.6989 14 -39.6839 15 -40.5048
16 -39.7424 17 -39.7253 18 -40.5036
E-fermi : -5.7093 XC(G=0): -2.5965 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3339 2.00000
2 -23.8115 2.00000
3 -23.7950 2.00000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.767 20.575 0.046 0.027 -0.000 -0.058 -0.034 0.000
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total augmentation occupancy for first ion, spin component: 1
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-0.000 -0.000 0.051 -0.082 0.425 0.014 -0.023 0.081
------------------------ 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 258.34118 1234.43201 -415.40074 -55.33932 -68.88874 -696.03342
Hartree 927.40226 1680.00464 436.95036 -44.10765 -45.26431 -452.86850
E(xc) -204.50792 -203.93015 -204.95874 0.05211 -0.06485 -0.59775
Local -1762.02805 -3470.16453 -615.10373 101.60657 111.23490 1125.78417
n-local 14.56256 13.56590 15.61477 -0.54570 0.02563 0.97678
augment 7.56707 6.99648 8.05459 0.02392 0.07878 0.72453
Kinetic 747.98268 728.82083 764.38690 -1.42158 2.82121 21.67045
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1471632 -2.7417505 -2.9235280 0.2683500 -0.0573802 -0.3437395
in kB -5.0423136 -4.3927706 -4.6840103 0.4299443 -0.0919333 -0.5507316
external PRESSURE = -4.7063648 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
-----------------------------------------------------------------------------------------------
-.321E+02 0.180E+03 0.636E+02 0.321E+02 -.195E+03 -.723E+02 -.130E+00 0.147E+02 0.872E+01 -.215E-04 -.395E-03 -.169E-03
-.165E+03 -.518E+02 0.113E+03 0.176E+03 0.549E+02 -.122E+03 -.108E+02 -.326E+01 0.901E+01 0.216E-03 0.138E-03 -.285E-03
0.943E+02 0.556E+02 -.188E+03 -.941E+02 -.610E+02 0.208E+03 -.197E+00 0.536E+01 -.195E+02 -.138E-03 -.112E-04 0.112E-03
0.105E+03 -.147E+03 0.481E+02 -.120E+03 0.154E+03 -.605E+02 0.144E+02 -.702E+01 0.121E+02 0.720E-04 0.228E-03 0.111E-03
0.111E+03 0.140E+03 -.164E+02 -.114E+03 -.143E+03 0.163E+02 0.244E+01 0.239E+01 0.121E+00 0.438E-03 -.251E-03 -.324E-03
-.164E+03 0.854E+02 0.395E+02 0.167E+03 -.873E+02 -.396E+02 -.302E+01 0.186E+01 0.715E-01 -.551E-03 0.544E-03 -.755E-04
0.101E+03 -.958E+02 -.134E+03 -.102E+03 0.979E+02 0.136E+03 0.105E+01 -.224E+01 -.171E+01 -.804E-04 0.229E-03 0.281E-03
-.657E+02 -.155E+03 0.737E+02 0.668E+02 0.158E+03 -.746E+02 -.138E+01 -.322E+01 0.104E+01 0.537E-03 -.602E-03 -.218E-03
0.882E+01 0.402E+02 -.318E+02 -.879E+01 -.426E+02 0.338E+02 -.368E-01 0.250E+01 -.199E+01 0.721E-05 -.560E-04 0.519E-05
0.438E+02 0.165E+02 0.284E+02 -.461E+02 -.167E+02 -.304E+02 0.233E+01 0.181E+00 0.209E+01 0.153E-04 -.151E-04 -.760E-05
-.282E+02 0.244E+02 0.411E+02 0.292E+02 -.257E+02 -.438E+02 -.108E+01 0.132E+01 0.270E+01 -.313E-04 0.967E-05 -.243E-04
-.435E+02 0.134E+02 -.287E+02 0.455E+02 -.137E+02 0.310E+02 -.206E+01 0.360E+00 -.234E+01 -.133E-04 0.306E-04 0.165E-04
0.497E+02 -.181E+02 -.115E+02 -.528E+02 0.189E+02 0.114E+02 0.310E+01 -.761E+00 0.930E-01 -.496E-05 0.118E-04 0.527E-04
-.973E+01 -.246E+02 -.484E+02 0.112E+02 0.257E+02 0.509E+02 -.147E+01 -.118E+01 -.255E+01 0.114E-06 0.412E-04 0.492E-04
-.221E+00 -.147E+02 0.948E+01 0.281E+01 0.194E+02 -.103E+02 -.245E+01 -.446E+01 0.790E+00 0.362E-04 -.704E-05 0.216E-04
0.346E+01 -.274E+02 0.473E+02 -.421E+01 0.286E+02 -.503E+02 0.785E+00 -.121E+01 0.291E+01 0.311E-04 0.128E-05 -.324E-04
-.339E+02 -.379E+02 -.163E+02 0.358E+02 0.399E+02 0.180E+02 -.187E+01 -.197E+01 -.169E+01 -.233E-04 -.917E-05 -.122E-04
0.221E+02 0.845E+01 0.198E+01 -.247E+02 -.132E+02 -.117E+01 0.246E+01 0.449E+01 -.780E+00 0.539E-04 0.259E-04 0.226E-04
-----------------------------------------------------------------------------------------------
-.217E+01 -.782E+01 -.908E+01 0.888E-13 0.746E-13 0.355E-14 0.217E+01 0.781E+01 0.908E+01 0.543E-03 -.878E-04 -.475E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73602 2.18307 4.93604 -0.061918 0.010479 0.028824
5.87997 4.54730 4.26515 0.058666 -0.089158 -0.030332
3.15709 3.51941 6.69988 -0.006681 0.043159 -0.044431
3.65720 5.73780 5.24783 0.287282 0.139781 -0.261830
3.32593 2.16371 5.78090 -0.035592 0.004823 0.008990
6.13032 2.94786 4.53249 0.064239 -0.083382 -0.028199
2.98711 5.15886 6.62256 -0.099301 -0.216125 0.224981
5.08699 5.96667 4.44882 -0.233702 -0.053177 0.136865
3.34244 0.99734 6.70603 -0.003344 0.069190 -0.036845
2.21184 2.08011 4.78895 0.043930 -0.008190 0.068407
6.63489 2.33424 3.27346 -0.027726 0.043924 0.042062
7.10904 2.78351 5.64817 -0.036384 0.059436 -0.044090
1.54380 5.51271 6.58343 0.001431 -0.008693 0.028582
3.68010 5.71751 7.81714 -0.028809 0.017362 -0.019449
3.14055 9.16078 4.74686 0.146539 0.258364 -0.061004
4.73676 6.51596 3.11962 0.036435 0.016335 -0.082629
5.95247 6.88123 5.23388 0.043373 0.068341 0.036575
2.78834 8.51712 4.85935 -0.148440 -0.272469 0.033522
-----------------------------------------------------------------------------------
total drift: -0.001664 -0.016538 0.000762
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3441415550 eV
energy without entropy= -91.3594072216 energy(sigma->0) = -91.34923011
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.977 0.005 4.217
2 1.233 2.983 0.004 4.220
3 1.237 2.969 0.005 4.211
4 1.237 2.972 0.005 4.215
5 0.672 0.952 0.304 1.928
6 0.670 0.953 0.308 1.931
7 0.674 0.959 0.307 1.940
8 0.673 0.956 0.306 1.934
9 0.152 0.001 0.000 0.152
10 0.152 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 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.16 15.73 1.24 26.14
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.298
User time (sec): 157.390
System time (sec): 0.908
Elapsed time (sec): 158.422
Maximum memory used (kb): 895172.
Average memory used (kb): N/A
Minor page faults: 175744
Major page faults: 0
Voluntary context switches: 4685